Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/41921/Gau-28698.inp -scrdir=/tmp/webmo-5066/41921/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28699. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jun-2012 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C7H8O ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4177 B2 1.36686 B3 1.40296 B4 1.39019 B5 1.39938 B6 1.39276 B7 1.40003 B8 1.0841 B9 1.08716 B10 1.08612 B11 1.08703 B12 1.0857 B13 1.09845 B14 1.09845 B15 1.09161 A1 118.21516 A2 115.57509 A3 120.01105 A4 120.57499 A5 119.1714 A6 119.83107 A7 120.9922 A8 120.05548 A9 120.41917 A10 120.10494 A11 121.52712 A12 111.64915 A13 111.64915 A14 105.91425 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 -61.17518 D12 61.17518 D13 180. The following ModRedundant input section has been read: D 1 2 3 4 S 36 -10.00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4177 estimate D2E/DX2 ! ! R2 R(1,14) 1.0985 estimate D2E/DX2 ! ! R3 R(1,15) 1.0985 estimate D2E/DX2 ! ! R4 R(1,16) 1.0916 estimate D2E/DX2 ! ! R5 R(2,3) 1.3669 estimate D2E/DX2 ! ! R6 R(3,4) 1.403 estimate D2E/DX2 ! ! R7 R(3,8) 1.4 estimate D2E/DX2 ! ! R8 R(4,5) 1.3902 estimate D2E/DX2 ! ! R9 R(4,13) 1.0857 estimate D2E/DX2 ! ! R10 R(5,6) 1.3994 estimate D2E/DX2 ! ! R11 R(5,12) 1.087 estimate D2E/DX2 ! ! R12 R(6,7) 1.3928 estimate D2E/DX2 ! ! R13 R(6,11) 1.0861 estimate D2E/DX2 ! ! R14 R(7,8) 1.3988 estimate D2E/DX2 ! ! R15 R(7,10) 1.0872 estimate D2E/DX2 ! ! R16 R(8,9) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.6492 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.6492 estimate D2E/DX2 ! ! A3 A(2,1,16) 105.9142 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.0361 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.2561 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.2561 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2152 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.5751 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.5938 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.8311 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.011 estimate D2E/DX2 ! ! A12 A(3,4,13) 118.4618 estimate D2E/DX2 ! ! A13 A(5,4,13) 121.5271 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.575 estimate D2E/DX2 ! ! A15 A(4,5,12) 119.3201 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.1049 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1714 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.4192 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4094 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.9707 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0555 estimate D2E/DX2 ! ! A22 A(8,7,10) 118.9738 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4408 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.9922 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.567 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -61.1752 estimate D2E/DX2 ! ! D2 D(15,1,2,3) 61.1752 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 Scan ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 37 Number of steps in this run= 80 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 8 0 0.000000 0.000000 1.417705 3 6 0 1.204447 0.000000 2.063934 4 6 0 1.139824 0.000000 3.465402 5 6 0 2.310324 0.000000 4.215440 6 6 0 3.559674 0.000000 3.585063 7 6 0 3.617936 0.000000 2.193522 8 6 0 2.449757 0.000000 1.424178 9 1 0 2.521627 0.000000 0.342467 10 1 0 4.580869 0.000000 1.688872 11 1 0 4.472557 0.000000 4.173532 12 1 0 2.247162 0.000000 5.300634 13 1 0 0.162530 0.000000 3.938302 14 1 0 0.492242 0.894466 -0.405242 15 1 0 0.492242 -0.894466 -0.405242 16 1 0 -1.049770 0.000000 -0.299317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417705 0.000000 3 C 2.389668 1.366859 0.000000 4 C 3.648042 2.343558 1.402958 0.000000 5 C 4.807030 3.628350 2.419080 1.390190 0.000000 6 C 5.052124 4.167580 2.803735 2.422807 1.399375 7 C 4.230957 3.700183 2.416966 2.785448 2.407904 8 C 2.833654 2.449766 1.400030 2.425391 2.794743 9 H 2.544776 2.741302 2.167582 3.414982 3.878733 10 H 4.882279 4.588888 3.397190 3.872577 3.396899 11 H 6.117363 5.253413 3.889852 3.407133 2.162639 12 H 5.757296 4.486299 3.400513 2.143426 1.087030 13 H 3.941655 2.525832 2.144492 1.085697 2.165600 14 H 1.098450 2.089380 2.721054 4.025087 5.045414 15 H 1.098450 2.089380 2.721054 4.025087 5.045414 16 H 1.091608 2.012506 3.265953 4.355162 5.627901 6 7 8 9 10 6 C 0.000000 7 C 1.392760 0.000000 8 C 2.429267 1.398761 0.000000 9 H 3.404698 2.151348 1.084096 0.000000 10 H 2.153690 1.087158 2.147487 2.460342 0.000000 11 H 1.086118 2.156575 3.413307 4.299207 2.487020 12 H 2.160063 3.396052 3.881746 4.965757 4.300118 13 H 3.415459 3.870929 3.398857 4.300624 4.957989 14 H 5.111922 4.162164 2.824662 2.340416 4.679985 15 H 5.111922 4.162164 2.824662 2.340416 4.679985 16 H 6.027884 5.291666 3.900914 3.628604 5.971348 11 12 13 14 15 11 H 0.000000 12 H 2.494542 0.000000 13 H 4.316441 2.490309 0.000000 14 H 6.132549 6.036294 4.446927 0.000000 15 H 6.132549 6.036294 4.446927 1.788932 0.000000 16 H 7.106510 6.498401 4.407618 1.785802 1.785802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0358270 1.5600356 1.2001832 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1921809344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771300134 A.U. after 14 cycles Convg = 0.6314D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17469 -10.24326 -10.23956 -10.18754 -10.18625 Alpha occ. eigenvalues -- -10.18413 -10.18000 -10.17896 -1.06038 -0.84360 Alpha occ. eigenvalues -- -0.75152 -0.73980 -0.69124 -0.60414 -0.58554 Alpha occ. eigenvalues -- -0.53163 -0.48103 -0.47291 -0.46587 -0.44239 Alpha occ. eigenvalues -- -0.41856 -0.40877 -0.37240 -0.36241 -0.35277 Alpha occ. eigenvalues -- -0.32221 -0.31490 -0.24604 -0.21514 Alpha virt. eigenvalues -- 0.00403 0.01800 0.09141 0.10819 0.13248 Alpha virt. eigenvalues -- 0.14875 0.15682 0.16639 0.16894 0.17364 Alpha virt. eigenvalues -- 0.19111 0.20214 0.25701 0.30473 0.30851 Alpha virt. eigenvalues -- 0.34388 0.36208 0.46883 0.50516 0.52366 Alpha virt. eigenvalues -- 0.52413 0.55499 0.55563 0.58106 0.59662 Alpha virt. eigenvalues -- 0.60392 0.60957 0.61833 0.61898 0.62392 Alpha virt. eigenvalues -- 0.64119 0.66934 0.68580 0.74522 0.76023 Alpha virt. eigenvalues -- 0.83650 0.84314 0.84738 0.85265 0.85876 Alpha virt. eigenvalues -- 0.87020 0.91322 0.92227 0.93964 0.94967 Alpha virt. eigenvalues -- 0.96950 1.02785 1.04865 1.04966 1.09976 Alpha virt. eigenvalues -- 1.10846 1.17746 1.20834 1.25604 1.29195 Alpha virt. eigenvalues -- 1.32717 1.36877 1.42595 1.44498 1.45900 Alpha virt. eigenvalues -- 1.46136 1.49600 1.51729 1.52868 1.68794 Alpha virt. eigenvalues -- 1.76693 1.82175 1.83212 1.87669 1.89763 Alpha virt. eigenvalues -- 1.96182 1.96991 1.98111 2.01806 2.07078 Alpha virt. eigenvalues -- 2.08880 2.10327 2.14172 2.15453 2.15727 Alpha virt. eigenvalues -- 2.23524 2.24334 2.27463 2.31376 2.35410 Alpha virt. eigenvalues -- 2.37005 2.51779 2.54607 2.59440 2.62630 Alpha virt. eigenvalues -- 2.66524 2.67284 2.73230 2.74638 2.78765 Alpha virt. eigenvalues -- 2.88899 2.98864 3.17220 3.42688 4.05269 Alpha virt. eigenvalues -- 4.09515 4.12021 4.20309 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44014 4.74294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892662 0.249586 -0.042968 0.004217 -0.000134 0.000006 2 O 0.249586 8.200737 0.278334 -0.054284 0.003058 0.000192 3 C -0.042968 0.278334 4.503847 0.541498 -0.012632 -0.039306 4 C 0.004217 -0.054284 0.541498 4.971614 0.541565 -0.037873 5 C -0.000134 0.003058 -0.012632 0.541565 4.848866 0.541930 6 C 0.000006 0.000192 -0.039306 -0.037873 0.541930 4.863831 7 C 0.000285 0.003833 0.001592 -0.037748 -0.026191 0.558026 8 C -0.006584 -0.061592 0.477733 -0.071533 -0.040175 -0.037188 9 H 0.006244 -0.008002 -0.046958 0.004666 0.000498 0.004499 10 H -0.000008 -0.000051 0.003191 0.000777 0.004703 -0.041633 11 H 0.000000 0.000002 0.000616 0.004611 -0.043584 0.360036 12 H 0.000003 -0.000060 0.004314 -0.041325 0.358714 -0.043865 13 H -0.000213 -0.000024 -0.037775 0.345320 -0.043544 0.005041 14 H 0.362395 -0.035656 -0.004333 0.000046 0.000000 -0.000007 15 H 0.362395 -0.035656 -0.004333 0.000046 0.000000 -0.000007 16 H 0.386205 -0.033759 0.003220 -0.000118 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000285 -0.006584 0.006244 -0.000008 0.000000 0.000003 2 O 0.003833 -0.061592 -0.008002 -0.000051 0.000002 -0.000060 3 C 0.001592 0.477733 -0.046958 0.003191 0.000616 0.004314 4 C -0.037748 -0.071533 0.004666 0.000777 0.004611 -0.041325 5 C -0.026191 -0.040175 0.000498 0.004703 -0.043584 0.358714 6 C 0.558026 -0.037188 0.004499 -0.041633 0.360036 -0.043865 7 C 4.856411 0.503177 -0.040799 0.356598 -0.043164 0.005011 8 C 0.503177 5.095565 0.353733 -0.039959 0.005065 0.000507 9 H -0.040799 0.353733 0.599686 -0.005874 -0.000171 0.000015 10 H 0.356598 -0.039959 -0.005874 0.599943 -0.005584 -0.000202 11 H -0.043164 0.005065 -0.000171 -0.005584 0.603461 -0.005556 12 H 0.005011 0.000507 0.000015 -0.000202 -0.005556 0.599794 13 H -0.000001 0.007558 -0.000162 0.000015 -0.000154 -0.006499 14 H -0.000155 0.004699 0.001783 0.000003 0.000000 0.000000 15 H -0.000155 0.004699 0.001783 0.000003 0.000000 0.000000 16 H 0.000001 0.000262 -0.000096 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000213 0.362395 0.362395 0.386205 2 O -0.000024 -0.035656 -0.035656 -0.033759 3 C -0.037775 -0.004333 -0.004333 0.003220 4 C 0.345320 0.000046 0.000046 -0.000118 5 C -0.043544 0.000000 0.000000 0.000003 6 C 0.005041 -0.000007 -0.000007 0.000000 7 C -0.000001 -0.000155 -0.000155 0.000001 8 C 0.007558 0.004699 0.004699 0.000262 9 H -0.000162 0.001783 0.001783 -0.000096 10 H 0.000015 0.000003 0.000003 0.000000 11 H -0.000154 0.000000 0.000000 0.000000 12 H -0.006499 0.000000 0.000000 0.000000 13 H 0.594272 0.000030 0.000030 -0.000031 14 H 0.000030 0.602304 -0.050132 -0.032012 15 H 0.000030 -0.050132 0.602304 -0.032012 16 H -0.000031 -0.032012 -0.032012 0.539630 Mulliken atomic charges: 1 1 C -0.214090 2 O -0.506657 3 C 0.373960 4 C -0.171478 5 C -0.133077 6 C -0.133681 7 C -0.136723 8 C -0.195967 9 H 0.129155 10 H 0.128079 11 H 0.124421 12 H 0.129149 13 H 0.136137 14 H 0.151033 15 H 0.151033 16 H 0.168706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256683 2 O -0.506657 3 C 0.373960 4 C -0.035341 5 C -0.003928 6 C -0.009260 7 C -0.008644 8 C -0.066812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2594.3301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2156 Y= 0.0000 Z= -1.2923 Tot= 1.3101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0658 YY= -50.0069 ZZ= -44.7394 XY= 0.0000 XZ= 0.2550 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2049 YY= -3.7362 ZZ= 1.5313 XY= 0.0000 XZ= 0.2550 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -230.2915 YYY= 0.0000 ZZZ= -284.2349 XYY= -91.5448 XXY= 0.0000 XXZ= -98.5096 XZZ= -76.0188 YZZ= 0.0000 YYZ= -114.5516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1377.3358 YYYY= -56.8965 ZZZZ= -1840.4003 XXXY= 0.0000 XXXZ= -650.5582 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -642.1135 ZZZY= 0.0000 XXYY= -286.6697 XXZZ= -547.1043 YYZZ= -382.4178 XXYZ= 0.0000 YYXZ= -260.3033 ZZXY= 0.0000 N-N= 3.451921809344D+02 E-N=-1.496070369656D+03 KE= 3.434757970035D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080988 0.000000000 0.000037529 2 8 0.000017323 0.000000000 0.000037624 3 6 0.000165584 0.000000000 -0.000108290 4 6 0.000101946 0.000000000 0.000016807 5 6 -0.000185337 0.000000000 0.000083575 6 6 0.000121987 0.000000000 -0.000121710 7 6 0.000109583 0.000000000 0.000115615 8 6 -0.000220770 0.000000000 0.000057495 9 1 0.000010641 0.000000000 -0.000004280 10 1 -0.000046599 0.000000000 0.000012898 11 1 -0.000022476 0.000000000 0.000009230 12 1 0.000047374 0.000000000 -0.000035712 13 1 0.000007215 0.000000000 -0.000022903 14 1 -0.000080685 -0.000043990 0.000004689 15 1 -0.000080685 0.000043990 0.000004689 16 1 -0.000026090 0.000000000 -0.000087256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220770 RMS 0.000070760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181888 RMS 0.000049598 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 1 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01458 0.02073 0.02092 0.02097 0.02123 Eigenvalues --- 0.02126 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.10024 0.10644 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23484 0.25000 0.25000 Eigenvalues --- 0.33854 0.33854 0.34627 0.35143 0.35158 Eigenvalues --- 0.35265 0.35315 0.35504 0.41752 0.41875 Eigenvalues --- 0.42808 0.45489 0.45673 0.46361 0.46945 Eigenvalues --- 0.515851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38145798D-07 EMin= 1.45758239D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084422 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67907 0.00005 0.00000 0.00012 0.00012 2.67920 R2 2.07577 -0.00007 0.00000 -0.00021 -0.00021 2.07556 R3 2.07577 -0.00007 0.00000 -0.00021 -0.00021 2.07556 R4 2.06284 0.00005 0.00000 0.00013 0.00013 2.06297 R5 2.58299 0.00007 0.00000 0.00014 0.00014 2.58313 R6 2.65121 0.00001 0.00000 0.00001 0.00001 2.65121 R7 2.64567 -0.00015 0.00000 -0.00034 -0.00034 2.64533 R8 2.62708 -0.00006 0.00000 -0.00014 -0.00014 2.62694 R9 2.05167 -0.00001 0.00000 -0.00004 -0.00004 2.05163 R10 2.64444 0.00007 0.00000 0.00016 0.00016 2.64459 R11 2.05419 -0.00004 0.00000 -0.00011 -0.00011 2.05408 R12 2.63193 -0.00007 0.00000 -0.00015 -0.00015 2.63178 R13 2.05246 -0.00001 0.00000 -0.00004 -0.00004 2.05242 R14 2.64328 0.00011 0.00000 0.00025 0.00025 2.64353 R15 2.05443 -0.00005 0.00000 -0.00014 -0.00014 2.05429 R16 2.04864 0.00000 0.00000 0.00001 0.00001 2.04865 A1 1.94865 0.00002 0.00000 0.00017 0.00017 1.94881 A2 1.94865 0.00002 0.00000 0.00017 0.00017 1.94881 A3 1.84855 0.00009 0.00000 0.00054 0.00054 1.84909 A4 1.90304 0.00001 0.00000 0.00013 0.00013 1.90317 A5 1.90688 -0.00008 0.00000 -0.00052 -0.00052 1.90636 A6 1.90688 -0.00008 0.00000 -0.00052 -0.00052 1.90636 A7 2.06324 0.00018 0.00000 0.00073 0.00073 2.06397 A8 2.01717 -0.00010 0.00000 -0.00038 -0.00038 2.01678 A9 2.17457 0.00013 0.00000 0.00052 0.00052 2.17509 A10 2.09145 -0.00003 0.00000 -0.00014 -0.00014 2.09131 A11 2.09459 0.00006 0.00000 0.00026 0.00026 2.09485 A12 2.06755 -0.00005 0.00000 -0.00027 -0.00027 2.06728 A13 2.12105 -0.00001 0.00000 0.00001 0.00001 2.12105 A14 2.10443 -0.00003 0.00000 -0.00015 -0.00015 2.10429 A15 2.08253 0.00006 0.00000 0.00033 0.00033 2.08285 A16 2.09623 -0.00002 0.00000 -0.00018 -0.00018 2.09605 A17 2.07993 -0.00002 0.00000 -0.00008 -0.00008 2.07986 A18 2.10171 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A19 2.10154 0.00004 0.00000 0.00021 0.00021 2.10175 A20 2.11134 0.00001 0.00000 0.00008 0.00008 2.11142 A21 2.09536 0.00000 0.00000 -0.00001 -0.00001 2.09536 A22 2.07648 -0.00001 0.00000 -0.00007 -0.00007 2.07641 A23 2.08463 0.00001 0.00000 0.00002 0.00002 2.08465 A24 2.11171 0.00001 0.00000 0.00008 0.00008 2.11179 A25 2.08684 -0.00002 0.00000 -0.00009 -0.00009 2.08674 D1 -1.06771 -0.00002 0.00000 -0.00021 -0.00021 -1.06791 D2 1.06771 0.00002 0.00000 0.00021 0.00021 1.06791 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-3.190737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000875 0.000000 -0.000184 2 8 0 0.000455 0.000000 1.417586 3 6 0 1.205103 0.000000 2.063596 4 6 0 1.140237 0.000000 3.465058 5 6 0 2.310348 0.000000 4.215569 6 6 0 3.559956 0.000000 3.585520 7 6 0 3.618514 0.000000 2.194071 8 6 0 2.450450 0.000000 1.424310 9 1 0 2.522741 0.000000 0.342621 10 1 0 4.581493 0.000000 1.689667 11 1 0 4.472572 0.000000 4.174362 12 1 0 2.247067 0.000000 5.300700 13 1 0 0.162753 0.000000 3.937514 14 1 0 0.490720 0.894417 -0.406019 15 1 0 0.490720 -0.894417 -0.406019 16 1 0 -1.050832 0.000000 -0.299104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417770 0.000000 3 C 2.390307 1.366933 0.000000 4 C 3.648292 2.343340 1.402962 0.000000 5 C 4.807736 3.628266 2.419206 1.390118 0.000000 6 C 5.053393 4.167731 2.803852 2.422716 1.399458 7 C 4.232580 3.700443 2.416936 2.785187 2.407853 8 C 2.835168 2.450004 1.399849 2.425142 2.794774 9 H 2.546793 2.741802 2.167470 3.414810 3.878768 10 H 4.884024 4.589111 3.397033 3.872242 3.396805 11 H 6.118706 5.253537 3.889947 3.406989 2.162617 12 H 5.757831 4.486183 3.400667 2.143515 1.086974 13 H 3.941096 2.525149 2.144310 1.085675 2.165520 14 H 1.098339 2.089468 2.722007 4.025803 5.046792 15 H 1.098339 2.089468 2.722007 4.025803 5.046792 16 H 1.091679 2.013014 3.266740 4.355421 5.628481 6 7 8 9 10 6 C 0.000000 7 C 1.392680 0.000000 8 C 2.429369 1.398895 0.000000 9 H 3.404733 2.151415 1.084101 0.000000 10 H 2.153554 1.087084 2.147500 2.460283 0.000000 11 H 1.086096 2.156610 3.413468 4.299312 2.487081 12 H 2.159981 3.395881 3.881722 4.965737 4.299896 13 H 3.415390 3.870644 3.398494 4.300326 4.957629 14 H 5.113959 4.164559 2.826770 2.342980 4.682553 15 H 5.113959 4.164559 2.826770 2.342980 4.682553 16 H 6.029068 5.293271 3.902452 3.630735 5.973131 11 12 13 14 15 11 H 0.000000 12 H 2.494295 0.000000 13 H 4.316323 2.490511 0.000000 14 H 6.134739 6.037498 4.446777 0.000000 15 H 6.134739 6.037498 4.446777 1.788834 0.000000 16 H 7.107735 6.498765 4.407008 1.785440 1.785440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Rotational constants (GHZ): 5.0371127 1.5594539 1.1999108 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1760133303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771300400 A.U. after 7 cycles Convg = 0.5559D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067424 0.000000000 0.000055755 2 8 -0.000021753 0.000000000 -0.000008413 3 6 0.000052256 0.000000000 -0.000086076 4 6 0.000038033 0.000000000 0.000062618 5 6 -0.000092606 0.000000000 0.000015137 6 6 0.000048220 0.000000000 -0.000075965 7 6 0.000033037 0.000000000 0.000055222 8 6 -0.000099550 0.000000000 0.000001737 9 1 -0.000004447 0.000000000 -0.000022308 10 1 -0.000003848 0.000000000 -0.000014190 11 1 -0.000000228 0.000000000 0.000000731 12 1 0.000015434 0.000000000 -0.000002565 13 1 -0.000005862 0.000000000 -0.000002878 14 1 -0.000006316 0.000008070 0.000004836 15 1 -0.000006316 -0.000008070 0.000004836 16 1 -0.000013478 0.000000000 0.000011522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099550 RMS 0.000034234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139324 RMS 0.000025775 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 1 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.66D-07 DEPred=-3.19D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.67D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01458 0.02073 0.02092 0.02097 0.02123 Eigenvalues --- 0.02126 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.09712 0.10641 0.14550 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16195 Eigenvalues --- 0.21708 0.22016 0.23582 0.24547 0.32489 Eigenvalues --- 0.33211 0.33854 0.34546 0.34988 0.35156 Eigenvalues --- 0.35261 0.35322 0.35877 0.40391 0.41950 Eigenvalues --- 0.43099 0.44920 0.45917 0.46232 0.47396 Eigenvalues --- 0.554671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.11025426D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85812 0.14188 Iteration 1 RMS(Cart)= 0.00027752 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67920 -0.00006 -0.00002 -0.00009 -0.00011 2.67909 R2 2.07556 0.00000 0.00003 -0.00005 -0.00002 2.07554 R3 2.07556 0.00000 0.00003 -0.00005 -0.00002 2.07554 R4 2.06297 0.00001 -0.00002 0.00006 0.00004 2.06301 R5 2.58313 -0.00006 -0.00002 -0.00006 -0.00007 2.58305 R6 2.65121 0.00003 0.00000 0.00006 0.00006 2.65128 R7 2.64533 -0.00007 0.00005 -0.00024 -0.00019 2.64514 R8 2.62694 -0.00004 0.00002 -0.00012 -0.00010 2.62684 R9 2.05163 0.00001 0.00001 0.00000 0.00001 2.05164 R10 2.64459 0.00006 -0.00002 0.00016 0.00014 2.64473 R11 2.05408 0.00000 0.00002 -0.00004 -0.00002 2.05406 R12 2.63178 -0.00003 0.00002 -0.00010 -0.00007 2.63171 R13 2.05242 0.00000 0.00001 -0.00001 -0.00001 2.05242 R14 2.64353 0.00003 -0.00004 0.00013 0.00009 2.64362 R15 2.05429 0.00000 0.00002 -0.00004 -0.00002 2.05427 R16 2.04865 0.00002 0.00000 0.00005 0.00005 2.04871 A1 1.94881 0.00000 -0.00002 0.00005 0.00002 1.94884 A2 1.94881 0.00000 -0.00002 0.00005 0.00002 1.94884 A3 1.84909 -0.00001 -0.00008 0.00007 -0.00001 1.84909 A4 1.90317 0.00001 -0.00002 0.00012 0.00010 1.90326 A5 1.90636 0.00000 0.00007 -0.00015 -0.00007 1.90629 A6 1.90636 0.00000 0.00007 -0.00015 -0.00007 1.90629 A7 2.06397 -0.00014 -0.00010 -0.00026 -0.00037 2.06360 A8 2.01678 0.00002 0.00005 -0.00005 0.00000 2.01678 A9 2.17509 -0.00005 -0.00007 -0.00001 -0.00008 2.17501 A10 2.09131 0.00003 0.00002 0.00006 0.00008 2.09139 A11 2.09485 -0.00001 -0.00004 0.00003 -0.00001 2.09485 A12 2.06728 0.00000 0.00004 -0.00011 -0.00007 2.06721 A13 2.12105 0.00002 0.00000 0.00008 0.00008 2.12113 A14 2.10429 -0.00001 0.00002 -0.00008 -0.00006 2.10422 A15 2.08285 0.00002 -0.00005 0.00017 0.00012 2.08298 A16 2.09605 0.00000 0.00003 -0.00009 -0.00006 2.09599 A17 2.07986 0.00001 0.00001 0.00002 0.00003 2.07989 A18 2.10158 -0.00001 0.00002 -0.00010 -0.00008 2.10150 A19 2.10175 0.00000 -0.00003 0.00008 0.00005 2.10179 A20 2.11142 -0.00001 -0.00001 0.00000 -0.00001 2.11140 A21 2.09536 0.00001 0.00000 0.00006 0.00006 2.09542 A22 2.07641 -0.00001 0.00001 -0.00006 -0.00005 2.07636 A23 2.08465 -0.00001 0.00000 -0.00003 -0.00004 2.08461 A24 2.11179 0.00000 -0.00001 0.00003 0.00002 2.11181 A25 2.08674 0.00001 0.00001 0.00001 0.00002 2.08676 D1 -1.06791 -0.00001 0.00003 -0.00011 -0.00008 -1.06799 D2 1.06791 0.00001 -0.00003 0.00011 0.00008 1.06799 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-5.636785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 -DE/DX = -0.0001 ! ! R2 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3669 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.403 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3989 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.6588 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6588 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9452 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0435 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2263 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2568 -DE/DX = -0.0001 ! ! A8 A(2,3,4) 115.5531 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6237 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8233 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0262 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4463 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5275 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5667 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3387 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0946 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.167 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4118 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4212 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9753 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0552 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9695 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4416 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.9967 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5617 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.1869 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.1869 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04340293 RMS(Int)= 0.01338094 Iteration 2 RMS(Cart)= 0.00160732 RMS(Int)= 0.01333209 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.01333209 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01333209 Iteration 1 RMS(Cart)= 0.01779297 RMS(Int)= 0.00544791 Iteration 2 RMS(Cart)= 0.00728565 RMS(Int)= 0.00606954 Iteration 3 RMS(Cart)= 0.00297687 RMS(Int)= 0.00662499 Iteration 4 RMS(Cart)= 0.00121572 RMS(Int)= 0.00688897 Iteration 5 RMS(Cart)= 0.00049642 RMS(Int)= 0.00700209 Iteration 6 RMS(Cart)= 0.00020269 RMS(Int)= 0.00704912 Iteration 7 RMS(Cart)= 0.00008276 RMS(Int)= 0.00706845 Iteration 8 RMS(Cart)= 0.00003379 RMS(Int)= 0.00707637 Iteration 9 RMS(Cart)= 0.00001380 RMS(Int)= 0.00707960 Iteration 10 RMS(Cart)= 0.00000563 RMS(Int)= 0.00708093 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00708147 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00708169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001575 0.039945 0.003582 2 8 0 0.002751 -0.104723 1.414409 3 6 0 1.206498 -0.090857 2.061875 4 6 0 1.140191 -0.017632 3.461687 5 6 0 2.308919 0.033678 4.212630 6 6 0 3.559337 0.024657 3.584450 7 6 0 3.619668 -0.029990 2.194283 8 6 0 2.452764 -0.081598 1.424292 9 1 0 2.526708 -0.116471 0.343211 10 1 0 4.583072 -0.029567 1.690712 11 1 0 4.470913 0.066188 4.173535 12 1 0 2.243956 0.083774 5.296574 13 1 0 0.162103 -0.006205 3.932772 14 1 0 0.428761 1.002191 -0.306967 15 1 0 0.547390 -0.774330 -0.489506 16 1 0 -1.050035 0.000941 -0.298289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418231 0.000000 3 C 2.390213 1.366898 0.000000 4 C 3.642175 2.343652 1.403294 0.000000 5 C 4.801511 3.628720 2.420039 1.390134 0.000000 6 C 5.050044 4.168348 2.804895 2.422628 1.399371 7 C 4.232903 3.700795 2.417567 2.784650 2.407456 8 C 2.838480 2.450142 1.399921 2.424442 2.794424 9 H 2.555783 2.741890 2.167352 3.414248 3.878451 10 H 4.885717 4.589263 3.397466 3.871683 3.396446 11 H 6.114928 5.254185 3.891039 3.406972 2.162592 12 H 5.749791 4.486618 3.401484 2.143686 1.087044 13 H 3.932869 2.525322 2.144338 1.085684 2.165348 14 H 1.098885 2.090425 2.722323 3.968492 4.989967 15 H 1.098882 2.090429 2.722333 4.066439 5.085857 16 H 1.091748 2.013171 3.266609 4.351420 5.624236 6 7 8 9 10 6 C 0.000000 7 C 1.392548 0.000000 8 C 2.429419 1.399005 0.000000 9 H 3.404684 2.151397 1.084168 0.000000 10 H 2.153419 1.087074 2.147534 2.460071 0.000000 11 H 1.086148 2.156689 3.413664 4.299382 2.487199 12 H 2.159882 3.395547 3.881432 4.965466 4.299599 13 H 3.415184 3.870100 3.397836 4.299822 4.957051 14 H 5.089126 4.183723 2.875491 2.464856 4.723722 15 H 5.129066 4.146765 2.788001 2.245861 4.647016 16 H 6.026818 5.293392 3.904318 3.635711 5.974023 11 12 13 14 15 11 H 0.000000 12 H 2.494166 0.000000 13 H 4.316139 2.490415 0.000000 14 H 6.106554 5.961384 4.366161 0.000000 15 H 6.151784 6.090435 4.504997 1.789810 0.000000 16 H 7.105092 6.493052 4.401273 1.785892 1.785882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0289121 1.5595678 1.2014031 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1665637421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770883158 A.U. after 12 cycles Convg = 0.3569D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366424 -0.001461863 -0.000209565 2 8 -0.000291628 -0.000966879 -0.000290285 3 6 0.000512384 0.006575205 0.000282092 4 6 -0.000056333 -0.002331928 0.000024241 5 6 -0.000084284 -0.000749022 0.000143992 6 6 0.000021371 0.000220112 0.000013396 7 6 -0.000022543 -0.000380889 -0.000139427 8 6 -0.000076394 -0.001118382 -0.000005093 9 1 0.000065158 0.000121882 0.000017855 10 1 0.000000244 0.000006303 -0.000026462 11 1 -0.000022076 0.000046914 -0.000033260 12 1 -0.000004558 0.000116747 -0.000049777 13 1 -0.000013354 0.000156604 -0.000000350 14 1 0.000541388 -0.000360883 0.000602602 15 1 -0.000980433 0.000291184 -0.000301203 16 1 0.000044633 -0.000165106 -0.000028756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575205 RMS 0.001085071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002773978 RMS 0.000556494 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 2 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01458 0.02074 0.02096 0.02098 0.02123 Eigenvalues --- 0.02127 0.02141 0.02148 0.02157 0.02177 Eigenvalues --- 0.09710 0.10643 0.14549 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16194 Eigenvalues --- 0.21705 0.22016 0.23572 0.24518 0.32484 Eigenvalues --- 0.33210 0.33854 0.34546 0.34988 0.35156 Eigenvalues --- 0.35261 0.35322 0.35876 0.40389 0.41946 Eigenvalues --- 0.43100 0.44919 0.45916 0.46232 0.47395 Eigenvalues --- 0.554651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-4.71680005D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.00079 0.99921 Iteration 1 RMS(Cart)= 0.07332215 RMS(Int)= 0.00346177 Iteration 2 RMS(Cart)= 0.00460826 RMS(Int)= 0.00124068 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00124067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124067 Iteration 1 RMS(Cart)= 0.04366306 RMS(Int)= 0.01346247 Iteration 2 RMS(Cart)= 0.01807387 RMS(Int)= 0.01498854 Iteration 3 RMS(Cart)= 0.00740205 RMS(Int)= 0.01636197 Iteration 4 RMS(Cart)= 0.00302485 RMS(Int)= 0.01701550 Iteration 5 RMS(Cart)= 0.00123547 RMS(Int)= 0.01729567 Iteration 6 RMS(Cart)= 0.00050455 RMS(Int)= 0.01741216 Iteration 7 RMS(Cart)= 0.00020604 RMS(Int)= 0.01746006 Iteration 8 RMS(Cart)= 0.00008414 RMS(Int)= 0.01747968 Iteration 9 RMS(Cart)= 0.00003436 RMS(Int)= 0.01748770 Iteration 10 RMS(Cart)= 0.00001403 RMS(Int)= 0.01749098 Iteration 11 RMS(Cart)= 0.00000573 RMS(Int)= 0.01749231 Iteration 12 RMS(Cart)= 0.00000234 RMS(Int)= 0.01749286 Iteration 13 RMS(Cart)= 0.00000096 RMS(Int)= 0.01749308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68007 -0.00023 -0.00099 0.00001 0.00495 2.68502 R2 2.07659 -0.00027 -0.00082 -0.00023 0.00529 2.08188 R3 2.07659 -0.00057 -0.00082 -0.00023 0.00529 2.08187 R4 2.06311 -0.00003 -0.00026 0.00017 0.00047 2.06357 R5 2.58306 0.00041 -0.00007 0.00006 0.00005 2.58311 R6 2.65184 -0.00012 -0.00064 0.00007 0.00109 2.65293 R7 2.64547 -0.00007 0.00021 -0.00053 -0.00017 2.64530 R8 2.62697 -0.00005 0.00011 -0.00023 0.00063 2.62761 R9 2.05164 0.00002 0.00003 -0.00003 0.00004 2.05168 R10 2.64443 0.00010 0.00001 0.00030 0.00020 2.64463 R11 2.05422 -0.00004 -0.00003 -0.00013 0.00077 2.05499 R12 2.63153 0.00010 0.00040 -0.00022 0.00091 2.63244 R13 2.05252 -0.00004 -0.00006 -0.00005 0.00053 2.05305 R14 2.64374 -0.00012 -0.00046 0.00034 0.00064 2.64438 R15 2.05427 0.00001 0.00016 -0.00016 0.00000 2.05427 R16 2.04878 -0.00002 -0.00014 0.00006 0.00038 2.04916 A1 1.94900 -0.00094 -0.00036 0.00019 0.00087 1.94988 A2 1.94901 0.00095 -0.00037 0.00019 0.00088 1.94989 A3 1.84870 0.00002 -0.00015 0.00054 -0.00194 1.84677 A4 1.90331 0.00002 -0.00027 0.00023 0.00022 1.90353 A5 1.90628 0.00054 0.00060 -0.00059 -0.00006 1.90622 A6 1.90627 -0.00060 0.00061 -0.00059 -0.00006 1.90620 A7 2.06332 0.00034 -0.00008 0.00036 -0.00142 2.06191 A8 2.01686 -0.00006 0.00030 -0.00038 -0.00014 2.01672 A9 2.17526 -0.00004 -0.00068 0.00044 -0.00021 2.17505 A10 2.08982 0.00019 0.00163 -0.00005 0.00044 2.09026 A11 2.09561 -0.00006 -0.00103 0.00026 -0.00005 2.09556 A12 2.06684 0.00003 0.00071 -0.00034 0.00015 2.06699 A13 2.12073 0.00003 0.00032 0.00008 -0.00011 2.12062 A14 2.10425 -0.00006 0.00018 -0.00021 -0.00029 2.10396 A15 2.08301 0.00002 -0.00049 0.00045 0.00036 2.08337 A16 2.09592 0.00004 0.00031 -0.00024 -0.00006 2.09586 A17 2.07956 0.00005 0.00037 -0.00004 0.00013 2.07969 A18 2.10160 -0.00001 0.00011 -0.00021 -0.00034 2.10126 A19 2.10200 -0.00003 -0.00046 0.00025 0.00022 2.10223 A20 2.11152 -0.00004 -0.00018 0.00007 0.00025 2.11177 A21 2.09535 0.00004 0.00002 0.00006 -0.00013 2.09522 A22 2.07632 0.00000 0.00017 -0.00013 -0.00012 2.07620 A23 2.08532 -0.00006 -0.00069 -0.00002 -0.00047 2.08485 A24 2.11140 0.00011 0.00032 0.00010 0.00001 2.11140 A25 2.08646 -0.00004 0.00037 -0.00007 0.00046 2.08692 D1 -1.06814 0.00076 0.00043 -0.00024 -0.00074 -1.06888 D2 1.06815 0.00080 -0.00044 0.00032 0.00082 1.06897 D3 3.14159 0.00060 0.00000 0.00004 0.00004 -3.14155 D4 2.96706 0.00277 0.17439 0.00000 0.00000 2.96706 D5 -0.12048 0.00088 0.12039 -0.00004 -0.00205 -0.12253 D6 -3.11541 -0.00117 6.25208 -0.00004 -0.00139 -3.11680 D7 0.03002 -0.00119 -0.03000 -0.00004 0.00017 0.03019 D8 -0.02503 0.00062 0.02501 0.00001 0.00053 -0.02450 D9 3.12040 0.00060 0.02118 0.00001 0.00209 3.12249 D10 3.11071 0.00128 0.03086 0.00002 0.00157 3.11227 D11 -0.03374 0.00130 0.03371 0.00002 -0.00006 -0.03380 D12 0.02527 -0.00068 -0.02525 -0.00001 -0.00055 0.02473 D13 -3.11917 -0.00066 6.25584 -0.00001 -0.00217 -3.12134 D14 0.00965 -0.00014 -0.00965 0.00000 -0.00021 0.00945 D15 -3.13478 -0.00021 6.27143 0.00000 0.00070 -3.13408 D16 -3.13590 -0.00012 6.27256 -0.00001 -0.00182 -3.13772 D17 0.00286 -0.00019 -0.00286 -0.00001 -0.00092 0.00194 D18 0.00534 -0.00028 -0.00533 -0.00001 -0.00012 0.00522 D19 3.14014 -0.00005 0.00145 0.00000 0.00168 -3.14136 D20 -3.13340 -0.00021 6.27005 -0.00001 -0.00102 -3.13442 D21 0.00141 0.00002 -0.00141 0.00000 0.00078 0.00218 D22 -0.00496 0.00022 0.00496 0.00001 0.00010 -0.00486 D23 3.13293 0.00028 0.00865 0.00000 0.00102 3.13396 D24 -3.13977 -0.00001 6.27642 0.00000 -0.00170 -3.14147 D25 -0.00187 0.00006 0.00187 0.00000 -0.00078 -0.00265 D26 -0.01038 0.00026 0.01037 0.00000 0.00023 -0.01014 D27 3.13403 0.00025 0.00756 0.00000 0.00183 3.13586 D28 3.13487 0.00019 0.00672 0.00000 -0.00068 3.13419 D29 -0.00391 0.00018 0.00391 0.00000 0.00092 -0.00299 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.006139 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-1.654592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001196 0.040023 0.002261 2 8 0 0.002021 -0.105285 1.415656 3 6 0 1.206082 -0.089820 2.062554 4 6 0 1.140122 -0.016897 3.462978 5 6 0 2.309370 0.034290 4.213740 6 6 0 3.559505 0.025196 3.584758 7 6 0 3.619199 -0.029534 2.194086 8 6 0 2.451838 -0.081042 1.424162 9 1 0 2.525098 -0.117708 0.342894 10 1 0 4.582451 -0.030115 1.690224 11 1 0 4.471498 0.065057 4.173834 12 1 0 2.245123 0.083496 5.298178 13 1 0 0.162235 -0.007101 3.934566 14 1 0 0.428453 1.005439 -0.309309 15 1 0 0.549763 -0.775547 -0.492701 16 1 0 -1.050139 -0.000454 -0.298632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420849 0.000000 3 C 2.391483 1.366924 0.000000 4 C 3.644504 2.344059 1.403871 0.000000 5 C 4.803676 3.629409 2.420795 1.390469 0.000000 6 C 5.051049 4.168659 2.805162 2.422812 1.399479 7 C 4.232752 3.700766 2.417450 2.784972 2.408055 8 C 2.837928 2.449951 1.399831 2.425177 2.795594 9 H 2.554030 2.741695 2.167443 3.415149 3.879831 10 H 4.885075 4.589267 3.397360 3.872009 3.396937 11 H 6.116178 5.254786 3.891584 3.407359 2.162715 12 H 5.752788 4.487885 3.402779 2.144543 1.087453 13 H 3.935982 2.525908 2.144968 1.085705 2.165604 14 H 1.101682 2.095485 2.725810 3.972631 4.993892 15 H 1.101679 2.095495 2.725859 4.070807 5.089463 16 H 1.091997 2.014154 3.267066 4.352841 5.625745 6 7 8 9 10 6 C 0.000000 7 C 1.393028 0.000000 8 C 2.430306 1.399345 0.000000 9 H 3.405891 2.152148 1.084367 0.000000 10 H 2.153772 1.087075 2.147765 2.460827 0.000000 11 H 1.086430 2.157490 3.414830 4.300927 2.487907 12 H 2.160280 3.396505 3.883014 4.967263 4.300388 13 H 3.415385 3.870449 3.398511 4.300635 4.957409 14 H 5.091967 4.185573 2.877404 2.466323 4.725062 15 H 5.130829 4.146901 2.788295 2.243416 4.645793 16 H 6.027453 5.293128 3.903634 3.634229 5.973483 11 12 13 14 15 11 H 0.000000 12 H 2.494240 0.000000 13 H 4.316504 2.491198 0.000000 14 H 6.109755 5.966086 4.371108 0.000000 15 H 6.153305 6.094790 4.510142 1.794508 0.000000 16 H 7.106033 6.495389 4.403392 1.788343 1.788328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0244911 1.5589936 1.2008592 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0451390945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770866723 A.U. after 9 cycles Convg = 0.3241D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001259071 -0.001403158 -0.000090806 2 8 -0.000035464 -0.000703087 -0.002131206 3 6 0.000408504 0.006428161 0.000726247 4 6 0.000225444 -0.002345798 -0.000208528 5 6 -0.000241615 -0.000775851 0.000081638 6 6 0.000072430 0.000162079 -0.000224088 7 6 -0.000188838 -0.000396484 0.000075084 8 6 0.000208310 -0.001108268 0.000229638 9 1 0.000099172 0.000191217 0.000194083 10 1 0.000003666 0.000018597 -0.000015447 11 1 -0.000159532 0.000100917 -0.000187276 12 1 -0.000018565 0.000115061 -0.000337314 13 1 -0.000005551 0.000213523 -0.000037758 14 1 -0.000081546 -0.001976618 0.001284751 15 1 -0.001825669 0.001628730 0.000680439 16 1 0.000280183 -0.000149018 -0.000039458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428161 RMS 0.001215605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002748101 RMS 0.000727607 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 2 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.64D-05 DEPred=-1.65D-05 R=-9.93D-01 Trust test=-9.93D-01 RLast= 1.14D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01457 0.02074 0.02095 0.02104 0.02123 Eigenvalues --- 0.02131 0.02143 0.02150 0.02158 0.02177 Eigenvalues --- 0.09761 0.10651 0.14526 0.15920 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16208 Eigenvalues --- 0.21683 0.22025 0.23573 0.24162 0.32278 Eigenvalues --- 0.33854 0.33881 0.34914 0.35108 0.35246 Eigenvalues --- 0.35319 0.35521 0.35973 0.38926 0.41678 Eigenvalues --- 0.42704 0.44632 0.45903 0.46669 0.47511 Eigenvalues --- 0.554931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.19911175D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00606 0.99394 Iteration 1 RMS(Cart)= 0.01113216 RMS(Int)= 0.00015954 Iteration 2 RMS(Cart)= 0.00023242 RMS(Int)= 0.00007060 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007060 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68502 -0.00201 -0.00492 -0.00058 -0.00550 2.67951 R2 2.08188 -0.00213 -0.00525 -0.00076 -0.00602 2.07586 R3 2.08187 -0.00242 -0.00525 -0.00162 -0.00688 2.07500 R4 2.06357 -0.00025 -0.00047 -0.00007 -0.00054 2.06303 R5 2.58311 0.00052 -0.00005 0.00072 0.00067 2.58379 R6 2.65293 -0.00063 -0.00108 -0.00025 -0.00130 2.65164 R7 2.64530 -0.00001 0.00017 -0.00030 -0.00009 2.64521 R8 2.62761 -0.00038 -0.00063 -0.00017 -0.00080 2.62681 R9 2.05168 -0.00001 -0.00004 0.00005 0.00001 2.05170 R10 2.64463 -0.00001 -0.00020 0.00035 0.00011 2.64474 R11 2.05499 -0.00033 -0.00077 -0.00012 -0.00089 2.05410 R12 2.63244 -0.00040 -0.00090 0.00022 -0.00073 2.63172 R13 2.05305 -0.00023 -0.00053 -0.00010 -0.00063 2.05243 R14 2.64438 -0.00043 -0.00064 -0.00022 -0.00086 2.64352 R15 2.05427 0.00001 0.00000 0.00003 0.00003 2.05431 R16 2.04916 -0.00019 -0.00037 -0.00001 -0.00038 2.04877 A1 1.94988 -0.00120 -0.00087 -0.00567 -0.00653 1.94334 A2 1.94989 0.00071 -0.00087 0.00582 0.00495 1.95484 A3 1.84677 0.00027 0.00192 0.00000 0.00192 1.84869 A4 1.90353 0.00011 -0.00022 0.00029 0.00007 1.90360 A5 1.90622 0.00064 0.00006 0.00373 0.00379 1.91001 A6 1.90620 -0.00052 0.00006 -0.00419 -0.00413 1.90208 A7 2.06191 0.00069 0.00141 0.00099 0.00240 2.06430 A8 2.01672 -0.00015 0.00014 0.00059 0.00036 2.01708 A9 2.17505 0.00017 0.00021 0.00051 0.00034 2.17539 A10 2.09026 0.00006 -0.00044 0.00108 0.00045 2.09071 A11 2.09556 -0.00005 0.00005 -0.00040 -0.00026 2.09530 A12 2.06699 0.00000 -0.00015 0.00015 -0.00004 2.06695 A13 2.12062 0.00005 0.00011 0.00024 0.00031 2.12093 A14 2.10396 0.00003 0.00029 -0.00024 0.00005 2.10400 A15 2.08337 -0.00006 -0.00035 0.00009 -0.00027 2.08310 A16 2.09586 0.00003 0.00006 0.00014 0.00020 2.09606 A17 2.07969 0.00003 -0.00013 0.00040 0.00022 2.07992 A18 2.10126 0.00005 0.00034 -0.00016 0.00020 2.10146 A19 2.10223 -0.00008 -0.00022 -0.00021 -0.00042 2.10181 A20 2.11177 -0.00011 -0.00025 -0.00014 -0.00040 2.11137 A21 2.09522 0.00006 0.00013 0.00024 0.00037 2.09558 A22 2.07620 0.00005 0.00012 -0.00009 0.00003 2.07623 A23 2.08485 0.00006 0.00047 -0.00041 0.00014 2.08499 A24 2.11140 0.00009 -0.00001 0.00065 0.00061 2.11201 A25 2.08692 -0.00015 -0.00046 -0.00025 -0.00074 2.08618 D1 -1.06888 0.00090 0.00073 0.04968 0.05041 -1.01847 D2 1.06897 0.00069 -0.00081 0.05015 0.04934 1.11830 D3 -3.14155 0.00061 -0.00004 0.04826 0.04822 -3.09333 D4 2.96706 0.00275 0.00000 0.00000 0.00000 2.96706 D5 -0.12253 0.00092 0.00204 -0.04909 -0.04706 -0.16959 D6 -3.11680 -0.00113 0.00138 -0.03602 -0.03464 3.13175 D7 0.03019 -0.00119 -0.00017 -0.03428 -0.03445 -0.00425 D8 -0.02450 0.00061 -0.00052 0.01050 0.00997 -0.01453 D9 3.12249 0.00055 -0.00208 0.01224 0.01016 3.13266 D10 3.11227 0.00123 -0.00156 0.03792 0.03636 -3.13455 D11 -0.03380 0.00129 0.00006 0.03646 0.03652 0.00272 D12 0.02473 -0.00066 0.00054 -0.01309 -0.01255 0.01217 D13 -3.12134 -0.00061 0.00216 -0.01455 -0.01240 -3.13374 D14 0.00945 -0.00013 0.00020 0.00062 0.00082 0.01027 D15 -3.13408 -0.00023 -0.00069 -0.00475 -0.00544 -3.13952 D16 -3.13772 -0.00007 0.00181 -0.00118 0.00062 -3.13709 D17 0.00194 -0.00017 0.00091 -0.00655 -0.00564 -0.00370 D18 0.00522 -0.00028 0.00012 -0.00899 -0.00887 -0.00365 D19 -3.14136 -0.00010 -0.00167 -0.00364 -0.00531 3.13652 D20 -3.13442 -0.00018 0.00102 -0.00358 -0.00256 -3.13698 D21 0.00218 0.00000 -0.00077 0.00177 0.00100 0.00318 D22 -0.00486 0.00022 -0.00010 0.00631 0.00621 0.00134 D23 3.13396 0.00025 -0.00101 0.00684 0.00582 3.13978 D24 -3.14147 0.00004 0.00169 0.00095 0.00264 -3.13882 D25 -0.00265 0.00008 0.00077 0.00149 0.00226 -0.00039 D26 -0.01014 0.00025 -0.00023 0.00472 0.00449 -0.00565 D27 3.13586 0.00020 -0.00182 0.00616 0.00433 3.14019 D28 3.13419 0.00022 0.00067 0.00420 0.00487 3.13906 D29 -0.00299 0.00016 -0.00092 0.00563 0.00471 0.00172 Item Value Threshold Converged? Maximum Force 0.002420 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.043705 0.001800 NO RMS Displacement 0.011193 0.001200 NO Predicted change in Energy=-1.696938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004506 0.032726 0.002669 2 8 0 0.006136 -0.121647 1.412139 3 6 0 1.209086 -0.071744 2.060118 4 6 0 1.140697 -0.010830 3.460311 5 6 0 2.308491 0.031245 4.213117 6 6 0 3.559680 0.025805 3.586064 7 6 0 3.621971 -0.026797 2.195809 8 6 0 2.456055 -0.072329 1.424145 9 1 0 2.531794 -0.111528 0.343341 10 1 0 4.586063 -0.030015 1.693528 11 1 0 4.470553 0.063493 4.176403 12 1 0 2.242288 0.076334 5.297144 13 1 0 0.161928 -0.003138 3.930121 14 1 0 0.439701 0.991380 -0.297930 15 1 0 0.526636 -0.783510 -0.504617 16 1 0 -1.055150 0.010556 -0.293114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417938 0.000000 3 C 2.390986 1.367280 0.000000 4 C 3.642619 2.344039 1.403185 0.000000 5 C 4.803939 3.629008 2.419650 1.390047 0.000000 6 C 5.054126 4.168377 2.804161 2.422526 1.399535 7 C 4.238483 3.700999 2.417115 2.784948 2.407930 8 C 2.843587 2.450444 1.399783 2.424854 2.794793 9 H 2.563140 2.742513 2.167594 3.414790 3.878842 10 H 4.892470 4.589477 3.397072 3.872006 3.396971 11 H 6.119408 5.254184 3.890259 3.406794 2.162613 12 H 5.751648 4.486963 3.401143 2.143608 1.086983 13 H 3.931140 2.525579 2.144332 1.085712 2.165411 14 H 1.098498 2.085939 2.698624 3.952239 4.976322 15 H 1.098040 2.093546 2.747765 4.085922 5.108410 16 H 1.091711 2.012882 3.266686 4.348609 5.623223 6 7 8 9 10 6 C 0.000000 7 C 1.392644 0.000000 8 C 2.429303 1.398892 0.000000 9 H 3.404506 2.151116 1.084164 0.000000 10 H 2.153664 1.087092 2.147392 2.459607 0.000000 11 H 1.086098 2.156617 3.413440 4.299044 2.487319 12 H 2.160063 3.395945 3.881742 4.965810 4.300075 13 H 3.415250 3.870438 3.398193 4.300349 4.957423 14 H 5.074644 4.169204 2.857044 2.450406 4.711843 15 H 5.156357 4.176842 2.819319 2.278432 4.677450 16 H 6.028674 5.298263 3.909528 3.645017 5.980943 11 12 13 14 15 11 H 0.000000 12 H 2.494272 0.000000 13 H 4.316172 2.490576 0.000000 14 H 6.093307 5.949074 4.352314 0.000000 15 H 6.179307 6.110910 4.517620 1.788998 0.000000 16 H 7.107234 6.490640 4.395131 1.787909 1.782504 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0330547 1.5578697 1.2004947 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1208517334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771048066 A.U. after 11 cycles Convg = 0.3780D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192892 -0.000335746 -0.000002229 2 8 -0.000092572 0.000564630 0.000170987 3 6 0.000108160 0.001341774 0.000233756 4 6 -0.000132252 -0.001414731 -0.000144901 5 6 0.000139445 0.000365133 -0.000004947 6 6 -0.000052285 -0.000234180 0.000081689 7 6 -0.000018403 0.000307790 -0.000074295 8 6 -0.000126780 -0.000136924 -0.000054424 9 1 -0.000097117 0.000024640 -0.000091752 10 1 0.000002226 -0.000001296 0.000011293 11 1 0.000008720 -0.000052283 -0.000003246 12 1 0.000015750 -0.000023748 -0.000006917 13 1 0.000011662 0.000008981 -0.000016614 14 1 0.000130439 -0.000259762 -0.000161135 15 1 -0.000064007 -0.000299428 0.000087454 16 1 -0.000025877 0.000145149 -0.000024719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414731 RMS 0.000323573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001747509 RMS 0.000311824 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 2 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-04 DEPred=-1.70D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7527D-01 Trust test= 1.07D+00 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.01000 0.02079 0.02094 0.02113 0.02126 Eigenvalues --- 0.02141 0.02149 0.02155 0.02176 0.02695 Eigenvalues --- 0.09771 0.10627 0.14525 0.15918 0.15995 Eigenvalues --- 0.16000 0.16000 0.16084 0.16208 0.16760 Eigenvalues --- 0.21688 0.22026 0.23577 0.24169 0.32503 Eigenvalues --- 0.33869 0.33908 0.34919 0.35109 0.35245 Eigenvalues --- 0.35319 0.35506 0.36038 0.38928 0.41684 Eigenvalues --- 0.42698 0.44651 0.45904 0.46670 0.47521 Eigenvalues --- 0.556521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.92531495D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08507 0.00234 -0.08741 Iteration 1 RMS(Cart)= 0.01375113 RMS(Int)= 0.00020361 Iteration 2 RMS(Cart)= 0.00021179 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000663 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67951 0.00003 -0.00004 0.00044 0.00040 2.67991 R2 2.07586 -0.00013 -0.00005 -0.00031 -0.00036 2.07550 R3 2.07500 0.00016 -0.00012 0.00055 0.00043 2.07542 R4 2.06303 0.00003 0.00000 0.00011 0.00010 2.06314 R5 2.58379 -0.00016 0.00006 -0.00013 -0.00007 2.58372 R6 2.65164 -0.00021 -0.00001 -0.00056 -0.00057 2.65106 R7 2.64521 -0.00017 -0.00002 -0.00036 -0.00038 2.64482 R8 2.62681 0.00011 -0.00001 0.00033 0.00032 2.62713 R9 2.05170 -0.00002 0.00000 -0.00007 -0.00007 2.05163 R10 2.64474 -0.00003 0.00003 -0.00014 -0.00012 2.64462 R11 2.05410 -0.00001 -0.00001 -0.00002 -0.00003 2.05407 R12 2.63172 0.00007 0.00002 0.00024 0.00025 2.63197 R13 2.05243 0.00000 -0.00001 0.00002 0.00001 2.05244 R14 2.64352 -0.00002 -0.00002 -0.00003 -0.00005 2.64347 R15 2.05431 0.00000 0.00000 -0.00005 -0.00005 2.05426 R16 2.04877 0.00008 0.00000 0.00021 0.00021 2.04898 A1 1.94334 0.00038 -0.00048 0.00246 0.00198 1.94532 A2 1.95484 -0.00040 0.00050 -0.00254 -0.00205 1.95279 A3 1.84869 0.00007 -0.00001 0.00073 0.00072 1.84941 A4 1.90360 -0.00003 0.00003 -0.00033 -0.00030 1.90330 A5 1.91001 -0.00002 0.00032 0.00044 0.00076 1.91077 A6 1.90208 0.00001 -0.00036 -0.00073 -0.00109 1.90099 A7 2.06430 -0.00052 0.00008 -0.00147 -0.00139 2.06292 A8 2.01708 0.00023 0.00002 0.00083 0.00082 2.01789 A9 2.17539 -0.00043 0.00001 -0.00153 -0.00155 2.17384 A10 2.09071 0.00020 0.00008 0.00068 0.00074 2.09145 A11 2.09530 -0.00010 -0.00003 -0.00039 -0.00041 2.09489 A12 2.06695 0.00004 0.00001 0.00014 0.00014 2.06709 A13 2.12093 0.00007 0.00002 0.00026 0.00028 2.12120 A14 2.10400 -0.00001 -0.00002 0.00001 -0.00001 2.10399 A15 2.08310 0.00001 0.00001 0.00008 0.00008 2.08318 A16 2.09606 0.00000 0.00001 -0.00007 -0.00006 2.09600 A17 2.07992 0.00001 0.00003 0.00007 0.00009 2.08001 A18 2.10146 0.00000 -0.00001 -0.00002 -0.00003 2.10142 A19 2.10181 -0.00001 -0.00002 -0.00005 -0.00006 2.10175 A20 2.11137 -0.00004 -0.00001 -0.00010 -0.00011 2.11126 A21 2.09558 0.00000 0.00002 -0.00010 -0.00009 2.09550 A22 2.07623 0.00004 -0.00001 0.00021 0.00020 2.07643 A23 2.08499 -0.00005 -0.00003 -0.00025 -0.00028 2.08471 A24 2.11201 -0.00008 0.00005 -0.00050 -0.00045 2.11156 A25 2.08618 0.00013 -0.00002 0.00077 0.00074 2.08692 D1 -1.01847 0.00047 0.00422 0.03196 0.03619 -0.98228 D2 1.11830 0.00042 0.00427 0.03149 0.03576 1.15406 D3 -3.09333 0.00025 0.00411 0.02966 0.03376 -3.05957 D4 2.96706 0.00175 0.00000 0.00000 0.00000 2.96706 D5 -0.16959 0.00134 -0.00418 0.00387 -0.00032 -0.16991 D6 3.13175 -0.00012 -0.00307 0.00487 0.00180 3.13354 D7 -0.00425 -0.00022 -0.00292 0.00239 -0.00052 -0.00478 D8 -0.01453 0.00026 0.00089 0.00120 0.00209 -0.01244 D9 3.13266 0.00017 0.00105 -0.00128 -0.00023 3.13243 D10 -3.13455 0.00016 0.00323 -0.00526 -0.00203 -3.13659 D11 0.00272 0.00026 0.00310 -0.00185 0.00125 0.00397 D12 0.01217 -0.00026 -0.00112 -0.00124 -0.00236 0.00981 D13 -3.13374 -0.00016 -0.00124 0.00217 0.00093 -3.13281 D14 0.01027 -0.00016 0.00005 -0.00303 -0.00298 0.00729 D15 -3.13952 -0.00006 -0.00040 0.00002 -0.00038 -3.13990 D16 -3.13709 -0.00006 -0.00011 -0.00048 -0.00059 -3.13768 D17 -0.00370 0.00003 -0.00056 0.00257 0.00201 -0.00168 D18 -0.00365 0.00005 -0.00076 0.00487 0.00411 0.00046 D19 3.13652 0.00007 -0.00030 0.00245 0.00214 3.13866 D20 -3.13698 -0.00004 -0.00031 0.00179 0.00149 -3.13550 D21 0.00318 -0.00003 0.00015 -0.00063 -0.00048 0.00270 D22 0.00134 -0.00006 0.00054 -0.00495 -0.00441 -0.00307 D23 3.13978 0.00003 0.00058 -0.00237 -0.00179 3.13799 D24 -3.13882 -0.00007 0.00008 -0.00252 -0.00245 -3.14127 D25 -0.00039 0.00002 0.00012 0.00005 0.00018 -0.00021 D26 -0.00565 0.00016 0.00040 0.00317 0.00357 -0.00208 D27 3.14019 0.00007 0.00053 -0.00019 0.00033 3.14052 D28 3.13906 0.00008 0.00035 0.00062 0.00097 3.14004 D29 0.00172 -0.00002 0.00048 -0.00274 -0.00226 -0.00054 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.061535 0.001800 NO RMS Displacement 0.013754 0.001200 NO Predicted change in Energy=-2.325564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002447 0.030480 0.002980 2 8 0 0.005861 -0.126397 1.412401 3 6 0 1.208245 -0.074028 2.061161 4 6 0 1.140008 -0.015597 3.461163 5 6 0 2.308267 0.030792 4.213304 6 6 0 3.559022 0.028570 3.585504 7 6 0 3.620662 -0.020211 2.194947 8 6 0 2.454426 -0.070375 1.424101 9 1 0 2.528739 -0.106785 0.342990 10 1 0 4.584484 -0.019211 1.692196 11 1 0 4.470162 0.067619 4.175352 12 1 0 2.242710 0.074277 5.297422 13 1 0 0.161415 -0.010998 3.931300 14 1 0 0.472264 0.973701 -0.299116 15 1 0 0.501227 -0.803043 -0.504706 16 1 0 -1.053623 0.041205 -0.291749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418150 0.000000 3 C 2.390147 1.367244 0.000000 4 C 3.642301 2.344352 1.402881 0.000000 5 C 4.802731 3.629165 2.419247 1.390215 0.000000 6 C 5.051589 4.167895 2.803623 2.422611 1.399473 7 C 4.234880 3.700059 2.416723 2.785133 2.408058 8 C 2.840067 2.449233 1.399581 2.424937 2.794862 9 H 2.557606 2.740244 2.167231 3.414658 3.879029 10 H 4.888339 4.588416 3.396782 3.872166 3.397005 11 H 6.116723 5.253715 3.889727 3.406893 2.162542 12 H 5.750979 4.487443 3.400808 2.143799 1.086968 13 H 3.931955 2.526334 2.144118 1.085676 2.165698 14 H 1.098307 2.087352 2.685202 3.945160 4.962048 15 H 1.098268 2.092495 2.759530 4.093437 5.120575 16 H 1.091766 2.013635 3.265809 4.347366 5.621203 6 7 8 9 10 6 C 0.000000 7 C 1.392777 0.000000 8 C 2.429319 1.398866 0.000000 9 H 3.404953 2.151636 1.084273 0.000000 10 H 2.153711 1.087066 2.147473 2.460511 0.000000 11 H 1.086104 2.156703 3.413447 4.299598 2.487302 12 H 2.159960 3.396031 3.881799 4.965983 4.300034 13 H 3.415387 3.870580 3.398157 4.299926 4.957538 14 H 5.050903 4.137707 2.826400 2.410153 4.675634 15 H 5.174119 4.199026 2.841141 2.305247 4.702527 16 H 6.025758 5.294938 3.906789 3.641169 5.977286 11 12 13 14 15 11 H 0.000000 12 H 2.494119 0.000000 13 H 4.316369 2.491053 0.000000 14 H 6.068364 5.938406 4.354615 0.000000 15 H 6.197857 6.121040 4.518954 1.788833 0.000000 16 H 7.104076 6.488893 4.394677 1.788277 1.782040 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0314380 1.5590268 1.2011000 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1608818539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771075812 A.U. after 10 cycles Convg = 0.5151D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117106 -0.000863932 -0.000059681 2 8 -0.000172600 0.001022292 0.000057257 3 6 -0.000057423 0.001031090 -0.000013926 4 6 -0.000008269 -0.001172058 0.000042260 5 6 0.000026880 0.000015072 -0.000027454 6 6 -0.000029879 0.000061428 -0.000026195 7 6 0.000003777 -0.000007416 -0.000008957 8 6 0.000115041 0.000142886 -0.000051745 9 1 -0.000044158 -0.000109865 0.000010729 10 1 0.000018471 -0.000019370 0.000001216 11 1 0.000005063 0.000000379 -0.000009593 12 1 0.000004886 -0.000017071 0.000000400 13 1 0.000002576 -0.000000372 0.000009035 14 1 -0.000080196 -0.000110214 -0.000039262 15 1 0.000120029 -0.000142504 0.000064087 16 1 -0.000021303 0.000169656 0.000051830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172058 RMS 0.000303925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001534826 RMS 0.000245674 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 2 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.77D-05 DEPred=-2.33D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.2426D-01 1.8618D-01 Trust test= 1.19D+00 RLast= 6.21D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00800 0.02078 0.02108 0.02121 0.02140 Eigenvalues --- 0.02142 0.02149 0.02176 0.02248 0.02666 Eigenvalues --- 0.09770 0.10792 0.14559 0.15929 0.15991 Eigenvalues --- 0.16000 0.16000 0.16090 0.16209 0.16613 Eigenvalues --- 0.21683 0.22033 0.23578 0.24147 0.32353 Eigenvalues --- 0.33809 0.33920 0.34921 0.35110 0.35245 Eigenvalues --- 0.35320 0.35502 0.36045 0.39014 0.41666 Eigenvalues --- 0.42679 0.44611 0.45944 0.46671 0.47544 Eigenvalues --- 0.555831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.41001021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23720 -0.24412 -0.01216 0.01908 Iteration 1 RMS(Cart)= 0.00452943 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67991 -0.00011 0.00004 -0.00023 -0.00019 2.67972 R2 2.07550 -0.00012 -0.00014 -0.00028 -0.00043 2.07507 R3 2.07542 0.00014 0.00005 0.00047 0.00051 2.07594 R4 2.06314 0.00001 0.00002 0.00000 0.00002 2.06316 R5 2.58372 -0.00001 -0.00002 0.00008 0.00006 2.58377 R6 2.65106 -0.00003 -0.00015 0.00000 -0.00015 2.65091 R7 2.64482 0.00008 -0.00009 0.00038 0.00030 2.64512 R8 2.62713 0.00001 0.00007 0.00002 0.00009 2.62721 R9 2.05163 0.00000 -0.00002 0.00002 0.00000 2.05163 R10 2.64462 0.00001 -0.00003 -0.00004 -0.00007 2.64455 R11 2.05407 0.00000 -0.00002 0.00002 0.00001 2.05408 R12 2.63197 -0.00002 0.00005 -0.00004 0.00001 2.63198 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64347 -0.00002 -0.00002 -0.00008 -0.00010 2.64337 R15 2.05426 0.00001 -0.00001 0.00006 0.00005 2.05430 R16 2.04898 -0.00001 0.00004 -0.00010 -0.00006 2.04892 A1 1.94532 0.00013 0.00050 0.00032 0.00082 1.94614 A2 1.95279 -0.00020 -0.00054 -0.00081 -0.00135 1.95144 A3 1.84941 -0.00003 0.00019 -0.00028 -0.00009 1.84932 A4 1.90330 0.00002 -0.00008 0.00013 0.00005 1.90335 A5 1.91077 -0.00009 0.00015 -0.00082 -0.00067 1.91010 A6 1.90099 0.00017 -0.00023 0.00149 0.00126 1.90225 A7 2.06292 -0.00013 -0.00032 -0.00007 -0.00039 2.06253 A8 2.01789 0.00007 0.00019 0.00014 0.00034 2.01823 A9 2.17384 -0.00009 -0.00037 -0.00012 -0.00048 2.17335 A10 2.09145 0.00002 0.00016 -0.00002 0.00015 2.09160 A11 2.09489 -0.00005 -0.00009 -0.00015 -0.00025 2.09464 A12 2.06709 0.00003 0.00003 0.00017 0.00020 2.06729 A13 2.12120 0.00002 0.00007 -0.00001 0.00005 2.12126 A14 2.10399 0.00002 0.00000 0.00013 0.00014 2.10413 A15 2.08318 -0.00001 0.00002 -0.00012 -0.00011 2.08307 A16 2.09600 -0.00001 -0.00001 -0.00001 -0.00003 2.09597 A17 2.08001 0.00003 0.00002 0.00012 0.00014 2.08015 A18 2.10142 -0.00001 0.00000 0.00000 0.00000 2.10142 A19 2.10175 -0.00002 -0.00002 -0.00012 -0.00013 2.10161 A20 2.11126 -0.00004 -0.00003 -0.00017 -0.00020 2.11106 A21 2.09550 0.00000 -0.00002 -0.00002 -0.00004 2.09545 A22 2.07643 0.00003 0.00005 0.00019 0.00024 2.07667 A23 2.08471 0.00001 -0.00006 0.00011 0.00005 2.08476 A24 2.11156 -0.00005 -0.00011 -0.00026 -0.00037 2.11119 A25 2.08692 0.00004 0.00017 0.00015 0.00032 2.08724 D1 -0.98228 0.00007 0.00825 0.00229 0.01054 -0.97174 D2 1.15406 0.00004 0.00812 0.00210 0.01023 1.16429 D3 -3.05957 0.00012 0.00767 0.00328 0.01096 -3.04861 D4 2.96706 0.00153 0.00000 0.00000 0.00000 2.96706 D5 -0.16991 0.00109 0.00029 -0.00062 -0.00033 -0.17024 D6 3.13354 -0.00017 0.00069 0.00151 0.00220 3.13574 D7 -0.00478 -0.00023 0.00011 0.00055 0.00066 -0.00411 D8 -0.01244 0.00025 0.00042 0.00209 0.00251 -0.00993 D9 3.13243 0.00019 -0.00016 0.00114 0.00097 3.13340 D10 -3.13659 0.00022 -0.00076 -0.00101 -0.00178 -3.13836 D11 0.00397 0.00021 0.00005 -0.00362 -0.00357 0.00041 D12 0.00981 -0.00025 -0.00046 -0.00166 -0.00212 0.00769 D13 -3.13281 -0.00025 0.00035 -0.00426 -0.00391 -3.13673 D14 0.00729 -0.00009 -0.00071 0.00002 -0.00069 0.00660 D15 -3.13990 -0.00007 -0.00007 -0.00067 -0.00073 -3.14063 D16 -3.13768 -0.00003 -0.00011 0.00100 0.00090 -3.13678 D17 -0.00168 -0.00001 0.00053 0.00032 0.00085 -0.00083 D18 0.00046 -0.00007 0.00104 -0.00254 -0.00150 -0.00104 D19 3.13866 0.00002 0.00051 -0.00034 0.00018 3.13883 D20 -3.13550 -0.00010 0.00039 -0.00185 -0.00146 -3.13695 D21 0.00270 -0.00001 -0.00013 0.00035 0.00022 0.00292 D22 -0.00307 0.00008 -0.00109 0.00298 0.00189 -0.00118 D23 3.13799 0.00011 -0.00048 0.00263 0.00214 3.14013 D24 -3.14127 -0.00001 -0.00057 0.00078 0.00021 -3.14106 D25 -0.00021 0.00002 0.00004 0.00043 0.00047 0.00026 D26 -0.00208 0.00008 0.00081 -0.00089 -0.00008 -0.00216 D27 3.14052 0.00009 0.00001 0.00168 0.00169 -3.14097 D28 3.14004 0.00005 0.00021 -0.00054 -0.00033 3.13970 D29 -0.00054 0.00006 -0.00059 0.00202 0.00144 0.00090 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.021671 0.001800 NO RMS Displacement 0.004530 0.001200 NO Predicted change in Energy=-2.372375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001772 0.030757 0.003082 2 8 0 0.005667 -0.127652 1.412233 3 6 0 1.207856 -0.075287 2.061413 4 6 0 1.139653 -0.018369 3.461400 5 6 0 2.308109 0.030511 4.213164 6 6 0 3.558692 0.031478 3.585100 7 6 0 3.620364 -0.018469 2.194581 8 6 0 2.454063 -0.070665 1.424063 9 1 0 2.527866 -0.109553 0.343033 10 1 0 4.584224 -0.017035 1.691849 11 1 0 4.469871 0.072305 4.174767 12 1 0 2.242721 0.073487 5.297317 13 1 0 0.161182 -0.015426 3.931806 14 1 0 0.481891 0.969135 -0.299074 15 1 0 0.494011 -0.807891 -0.504518 16 1 0 -1.052975 0.052673 -0.290967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418047 0.000000 3 C 2.389807 1.367274 0.000000 4 C 3.642147 2.344558 1.402803 0.000000 5 C 4.802119 3.629252 2.419045 1.390262 0.000000 6 C 5.050522 4.167813 2.803471 2.422713 1.399438 7 C 4.233788 3.700003 2.416848 2.785455 2.408131 8 C 2.839120 2.449088 1.399738 2.425109 2.794750 9 H 2.556232 2.739526 2.167125 3.414625 3.878895 10 H 4.887287 4.588421 3.397032 3.872516 3.397056 11 H 6.115577 5.253636 3.889574 3.406973 2.162507 12 H 5.750522 4.487622 3.400611 2.143779 1.086973 13 H 3.932373 2.526861 2.144173 1.085677 2.165771 14 H 1.098081 2.087655 2.681370 3.943220 4.957457 15 H 1.098539 2.091683 2.762297 4.094961 5.123514 16 H 1.091775 2.013487 3.265184 4.346599 5.620016 6 7 8 9 10 6 C 0.000000 7 C 1.392783 0.000000 8 C 2.429140 1.398814 0.000000 9 H 3.404922 2.151761 1.084244 0.000000 10 H 2.153710 1.087091 2.147596 2.460990 0.000000 11 H 1.086103 2.156627 3.413253 4.299610 2.487155 12 H 2.159915 3.396076 3.881694 4.965858 4.300027 13 H 3.415477 3.870904 3.398401 4.299923 4.957893 14 H 5.043086 4.128399 2.817773 2.400391 4.665344 15 H 5.178976 4.205045 2.846881 2.311403 4.709493 16 H 6.024270 5.293685 3.905874 3.640150 5.976155 11 12 13 14 15 11 H 0.000000 12 H 2.494057 0.000000 13 H 4.316425 2.491050 0.000000 14 H 6.059995 5.934838 4.355750 0.000000 15 H 6.203057 6.123406 4.518821 1.788903 0.000000 16 H 7.102464 6.487755 4.394386 1.787675 1.783070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0301896 1.5594377 1.2013131 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1722738105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771078281 A.U. after 8 cycles Convg = 0.9815D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112870 -0.001138159 -0.000111838 2 8 -0.000134911 0.001156845 0.000200731 3 6 0.000009414 0.000938787 -0.000125680 4 6 0.000035476 -0.001035073 0.000046072 5 6 -0.000008761 0.000032511 0.000000063 6 6 0.000004996 -0.000051908 -0.000007335 7 6 -0.000001273 0.000013153 -0.000003675 8 6 0.000011556 0.000050663 0.000010107 9 1 -0.000014421 -0.000039075 -0.000004705 10 1 -0.000005550 0.000002825 -0.000002822 11 1 0.000001063 0.000010309 0.000000291 12 1 0.000011009 -0.000009602 -0.000001147 13 1 0.000005153 -0.000011972 0.000005078 14 1 -0.000017999 0.000018109 -0.000005491 15 1 -0.000004890 0.000026379 0.000002981 16 1 -0.000003731 0.000036208 -0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156845 RMS 0.000312962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001480694 RMS 0.000230339 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 2 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.47D-06 DEPred=-2.37D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.2426D-01 6.0801D-02 Trust test= 1.04D+00 RLast= 2.03D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00797 0.02028 0.02087 0.02116 0.02138 Eigenvalues --- 0.02141 0.02148 0.02174 0.02206 0.02665 Eigenvalues --- 0.09783 0.10732 0.14588 0.15932 0.15956 Eigenvalues --- 0.16000 0.16000 0.16092 0.16207 0.16538 Eigenvalues --- 0.21679 0.22031 0.23578 0.24122 0.32487 Eigenvalues --- 0.33849 0.34005 0.34927 0.35111 0.35245 Eigenvalues --- 0.35320 0.35504 0.36057 0.39036 0.41687 Eigenvalues --- 0.42703 0.44656 0.45981 0.46673 0.47564 Eigenvalues --- 0.555991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.46212251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05364 -0.05809 -0.00572 -0.00086 0.01103 Iteration 1 RMS(Cart)= 0.00035944 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67972 0.00001 -0.00001 0.00001 0.00000 2.67972 R2 2.07507 0.00001 -0.00002 0.00003 0.00001 2.07509 R3 2.07594 -0.00002 0.00004 -0.00010 -0.00006 2.07588 R4 2.06316 0.00000 0.00000 0.00001 0.00001 2.06316 R5 2.58377 -0.00001 0.00000 -0.00001 -0.00002 2.58375 R6 2.65091 0.00000 0.00000 0.00002 0.00001 2.65093 R7 2.64512 -0.00001 0.00002 -0.00004 -0.00002 2.64510 R8 2.62721 -0.00001 0.00000 -0.00003 -0.00002 2.62719 R9 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R10 2.64455 0.00000 -0.00001 0.00001 0.00000 2.64456 R11 2.05408 0.00000 0.00000 -0.00001 0.00000 2.05408 R12 2.63198 0.00000 0.00000 0.00000 -0.00001 2.63197 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64337 0.00000 0.00000 0.00000 0.00000 2.64337 R15 2.05430 -0.00001 0.00000 -0.00002 -0.00001 2.05429 R16 2.04892 0.00000 0.00000 0.00002 0.00001 2.04894 A1 1.94614 -0.00001 0.00009 -0.00016 -0.00007 1.94607 A2 1.95144 0.00002 -0.00012 0.00031 0.00018 1.95163 A3 1.84932 0.00001 -0.00001 0.00006 0.00005 1.84937 A4 1.90335 -0.00001 0.00000 -0.00001 -0.00001 1.90334 A5 1.91010 -0.00003 -0.00008 -0.00025 -0.00033 1.90977 A6 1.90225 0.00001 0.00012 0.00006 0.00017 1.90242 A7 2.06253 0.00002 -0.00002 0.00010 0.00007 2.06260 A8 2.01823 0.00001 0.00001 0.00001 0.00003 2.01826 A9 2.17335 0.00000 -0.00002 -0.00001 -0.00002 2.17333 A10 2.09160 0.00000 0.00000 -0.00001 -0.00001 2.09159 A11 2.09464 0.00000 -0.00001 0.00002 0.00001 2.09465 A12 2.06729 0.00000 0.00001 0.00000 0.00001 2.06730 A13 2.12126 0.00000 0.00000 -0.00002 -0.00002 2.12124 A14 2.10413 0.00000 0.00001 -0.00002 -0.00001 2.10412 A15 2.08307 0.00001 -0.00001 0.00005 0.00004 2.08312 A16 2.09597 0.00000 0.00000 -0.00003 -0.00003 2.09594 A17 2.08015 0.00000 0.00000 0.00000 0.00001 2.08016 A18 2.10142 -0.00001 0.00000 -0.00005 -0.00004 2.10138 A19 2.10161 0.00001 -0.00001 0.00004 0.00004 2.10165 A20 2.11106 0.00000 -0.00001 0.00000 -0.00001 2.11105 A21 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A22 2.07667 0.00000 0.00001 -0.00001 0.00000 2.07667 A23 2.08476 0.00000 0.00001 0.00000 0.00001 2.08477 A24 2.11119 -0.00001 -0.00002 -0.00007 -0.00009 2.11109 A25 2.08724 0.00001 0.00002 0.00007 0.00008 2.08732 D1 -0.97174 -0.00002 -0.00010 0.00008 -0.00002 -0.97176 D2 1.16429 -0.00001 -0.00012 0.00017 0.00005 1.16433 D3 -3.04861 0.00002 -0.00005 0.00044 0.00039 -3.04822 D4 2.96706 0.00148 0.00000 0.00000 0.00000 2.96706 D5 -0.17024 0.00104 0.00049 0.00009 0.00057 -0.16967 D6 3.13574 -0.00021 0.00048 0.00006 0.00054 3.13628 D7 -0.00411 -0.00024 0.00039 0.00035 0.00074 -0.00338 D8 -0.00993 0.00021 0.00002 -0.00002 0.00000 -0.00993 D9 3.13340 0.00018 -0.00007 0.00027 0.00019 3.13359 D10 -3.13836 0.00025 -0.00047 -0.00015 -0.00063 -3.13899 D11 0.00041 0.00026 -0.00057 -0.00073 -0.00130 -0.00089 D12 0.00769 -0.00021 0.00003 -0.00006 -0.00003 0.00766 D13 -3.13673 -0.00020 -0.00006 -0.00064 -0.00070 -3.13743 D14 0.00660 -0.00008 -0.00003 -0.00009 -0.00012 0.00648 D15 -3.14063 -0.00005 0.00001 0.00020 0.00021 -3.14043 D16 -3.13678 -0.00006 0.00006 -0.00038 -0.00032 -3.13710 D17 -0.00083 -0.00002 0.00010 -0.00010 0.00000 -0.00083 D18 -0.00104 -0.00004 -0.00001 0.00028 0.00027 -0.00077 D19 3.13883 0.00001 0.00004 -0.00024 -0.00021 3.13863 D20 -3.13695 -0.00007 -0.00005 -0.00001 -0.00006 -3.13701 D21 0.00292 -0.00002 0.00000 -0.00053 -0.00053 0.00239 D22 -0.00118 0.00003 0.00006 -0.00037 -0.00031 -0.00149 D23 3.14013 0.00007 0.00005 -0.00021 -0.00015 3.13998 D24 -3.14106 -0.00001 0.00001 0.00016 0.00017 -3.14089 D25 0.00026 0.00002 0.00001 0.00031 0.00032 0.00058 D26 -0.00216 0.00009 -0.00007 0.00026 0.00019 -0.00197 D27 -3.14097 0.00008 0.00002 0.00083 0.00085 -3.14012 D28 3.13970 0.00006 -0.00006 0.00010 0.00004 3.13974 D29 0.00090 0.00005 0.00003 0.00067 0.00070 0.00159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-7.463416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3673 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.5057 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.8094 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9581 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.054 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4406 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.9907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1743 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.6359 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.524 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8396 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0142 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4468 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.539 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5576 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3514 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0902 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1838 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4026 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4136 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9547 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0607 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9846 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4479 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.962 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5899 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -55.6766 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 66.7087 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -174.6725 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 170.0 -DE/DX = 0.0015 ! ! D5 D(1,2,3,8) -9.754 -DE/DX = 0.001 ! ! D6 D(2,3,4,5) 179.6648 -DE/DX = -0.0002 ! ! D7 D(2,3,4,13) -0.2358 -DE/DX = -0.0002 ! ! D8 D(8,3,4,5) -0.5688 -DE/DX = 0.0002 ! ! D9 D(8,3,4,13) 179.5306 -DE/DX = 0.0002 ! ! D10 D(2,3,8,7) -179.8149 -DE/DX = 0.0002 ! ! D11 D(2,3,8,9) 0.0232 -DE/DX = 0.0003 ! ! D12 D(4,3,8,7) 0.4407 -DE/DX = -0.0002 ! ! D13 D(4,3,8,9) -179.7211 -DE/DX = -0.0002 ! ! D14 D(3,4,5,6) 0.378 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) -179.945 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.7245 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) -0.0476 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0596 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.8419 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7342 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1673 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0678 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9163 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.9693 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0148 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.124 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9644 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.8917 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.0513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04347722 RMS(Int)= 0.01338118 Iteration 2 RMS(Cart)= 0.00160128 RMS(Int)= 0.01333252 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.01333252 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01333252 Iteration 1 RMS(Cart)= 0.01785801 RMS(Int)= 0.00544828 Iteration 2 RMS(Cart)= 0.00731786 RMS(Int)= 0.00606996 Iteration 3 RMS(Cart)= 0.00299098 RMS(Int)= 0.00662547 Iteration 4 RMS(Cart)= 0.00122165 RMS(Int)= 0.00688949 Iteration 5 RMS(Cart)= 0.00049887 RMS(Int)= 0.00700263 Iteration 6 RMS(Cart)= 0.00020370 RMS(Int)= 0.00704966 Iteration 7 RMS(Cart)= 0.00008318 RMS(Int)= 0.00706900 Iteration 8 RMS(Cart)= 0.00003396 RMS(Int)= 0.00707692 Iteration 9 RMS(Cart)= 0.00001387 RMS(Int)= 0.00708016 Iteration 10 RMS(Cart)= 0.00000566 RMS(Int)= 0.00708148 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00708202 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00708224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006841 0.070170 0.014445 2 8 0 0.016596 -0.230191 1.400647 3 6 0 1.215432 -0.165130 2.054852 4 6 0 1.139591 -0.035416 3.449905 5 6 0 2.303158 0.064140 4.204356 6 6 0 3.556841 0.055691 3.582938 7 6 0 3.626070 -0.048337 2.195884 8 6 0 2.464613 -0.151521 1.423098 9 1 0 2.544398 -0.225703 0.344294 10 1 0 4.592068 -0.046666 1.697290 11 1 0 4.464140 0.137734 4.174391 12 1 0 2.231304 0.156704 5.285074 13 1 0 0.158688 -0.021028 3.915016 14 1 0 0.412900 1.064775 -0.189436 15 1 0 0.541012 -0.678261 -0.575184 16 1 0 -1.058549 0.053039 -0.278321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418564 0.000000 3 C 2.390100 1.367269 0.000000 4 C 3.623236 2.344891 1.403122 0.000000 5 C 4.784505 3.629846 2.419934 1.390322 0.000000 6 C 5.043231 4.168628 2.804640 2.422622 1.399269 7 C 4.239194 3.700510 2.417582 2.784836 2.407635 8 C 2.853338 2.449384 1.399911 2.424275 2.794276 9 H 2.589433 2.739651 2.166986 3.413871 3.878439 10 H 4.898529 4.588750 3.397581 3.871871 3.396582 11 H 6.107323 5.254491 3.890794 3.406976 2.162442 12 H 5.726806 4.488139 3.401457 2.143966 1.087052 13 H 3.905147 2.527052 2.144221 1.085682 2.165576 14 H 1.098630 2.088626 2.682079 3.870827 4.886691 15 H 1.099070 2.092771 2.763193 4.119817 5.147847 16 H 1.091830 2.013725 3.265315 4.328893 5.603177 6 7 8 9 10 6 C 0.000000 7 C 1.392671 0.000000 8 C 2.429158 1.398866 0.000000 9 H 3.404855 2.151711 1.084291 0.000000 10 H 2.153564 1.087084 2.147613 2.460814 0.000000 11 H 1.086158 2.156728 3.413413 4.299668 2.487248 12 H 2.159750 3.395660 3.881275 4.965438 4.299623 13 H 3.415202 3.870258 3.397643 4.299252 4.957199 14 H 5.013324 4.153700 2.879091 2.548231 4.718101 15 H 5.188824 4.194426 2.823266 2.250290 4.687655 16 H 6.017570 5.298832 3.917823 3.666957 5.986856 11 12 13 14 15 11 H 0.000000 12 H 2.493899 0.000000 13 H 4.316178 2.490860 0.000000 14 H 6.026187 5.839644 4.253248 0.000000 15 H 6.214117 6.156044 4.554122 1.789802 0.000000 16 H 7.094639 6.464150 4.367062 1.787924 1.783682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0089771 1.5590465 1.2053157 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1478149370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770265264 A.U. after 12 cycles Convg = 0.5439D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908547 -0.002275913 -0.000685755 2 8 -0.000996667 -0.000235157 0.000106781 3 6 0.000651378 0.007689004 0.000343577 4 6 0.000101226 -0.003306855 0.000023844 5 6 0.000137026 -0.000684087 0.000335667 6 6 -0.000151665 0.000234239 0.000145192 7 6 -0.000025438 -0.000374299 -0.000366074 8 6 -0.000112479 -0.001228488 0.000195670 9 1 -0.000075875 0.000037338 -0.000129397 10 1 0.000002849 0.000003392 -0.000014463 11 1 -0.000022075 0.000030924 -0.000034184 12 1 0.000013899 0.000104350 -0.000041664 13 1 -0.000003491 0.000137806 -0.000025820 14 1 0.000400673 -0.000389732 0.000440299 15 1 -0.000847742 0.000385884 -0.000212592 16 1 0.000019833 -0.000128408 -0.000081082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007689004 RMS 0.001308464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003940840 RMS 0.000716601 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 3 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00797 0.02029 0.02088 0.02117 0.02138 Eigenvalues --- 0.02141 0.02148 0.02175 0.02206 0.02667 Eigenvalues --- 0.09780 0.10733 0.14588 0.15932 0.15956 Eigenvalues --- 0.15999 0.16000 0.16092 0.16207 0.16539 Eigenvalues --- 0.21674 0.22031 0.23560 0.24092 0.32480 Eigenvalues --- 0.33849 0.34005 0.34927 0.35111 0.35245 Eigenvalues --- 0.35320 0.35504 0.36056 0.39034 0.41683 Eigenvalues --- 0.42701 0.44654 0.45980 0.46672 0.47563 Eigenvalues --- 0.555971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-4.97540947D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.01911 1.01911 Iteration 1 RMS(Cart)= 0.06511356 RMS(Int)= 0.01619506 Iteration 2 RMS(Cart)= 0.00525163 RMS(Int)= 0.01577705 Iteration 3 RMS(Cart)= 0.00002522 RMS(Int)= 0.01577705 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01577705 Iteration 1 RMS(Cart)= 0.03783392 RMS(Int)= 0.01161190 Iteration 2 RMS(Cart)= 0.01563787 RMS(Int)= 0.01293024 Iteration 3 RMS(Cart)= 0.00640270 RMS(Int)= 0.01411437 Iteration 4 RMS(Cart)= 0.00261571 RMS(Int)= 0.01467743 Iteration 5 RMS(Cart)= 0.00106794 RMS(Int)= 0.01491868 Iteration 6 RMS(Cart)= 0.00043594 RMS(Int)= 0.01501894 Iteration 7 RMS(Cart)= 0.00017794 RMS(Int)= 0.01506015 Iteration 8 RMS(Cart)= 0.00007263 RMS(Int)= 0.01507701 Iteration 9 RMS(Cart)= 0.00002964 RMS(Int)= 0.01508391 Iteration 10 RMS(Cart)= 0.00001210 RMS(Int)= 0.01508672 Iteration 11 RMS(Cart)= 0.00000494 RMS(Int)= 0.01508787 Iteration 12 RMS(Cart)= 0.00000202 RMS(Int)= 0.01508834 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.01508853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68070 0.00001 -0.00080 -0.00021 0.00342 2.68411 R2 2.07611 -0.00028 -0.00062 -0.00039 0.00361 2.07972 R3 2.07694 -0.00057 -0.00155 0.00049 0.00375 2.08069 R4 2.06326 0.00000 -0.00012 0.00002 0.00034 2.06360 R5 2.58376 0.00078 -0.00005 0.00001 0.00001 2.58377 R6 2.65152 -0.00019 -0.00046 -0.00011 0.00121 2.65273 R7 2.64545 -0.00029 -0.00064 0.00031 0.00044 2.64589 R8 2.62733 0.00014 -0.00021 0.00006 0.00044 2.62777 R9 2.05164 -0.00001 -0.00001 0.00000 0.00003 2.05167 R10 2.64424 0.00002 0.00039 -0.00007 -0.00033 2.64390 R11 2.05423 -0.00003 -0.00016 0.00001 0.00054 2.05477 R12 2.63177 0.00027 0.00021 -0.00002 0.00007 2.63184 R13 2.05254 -0.00003 -0.00010 0.00000 0.00036 2.05291 R14 2.64347 -0.00022 0.00000 -0.00010 0.00047 2.64395 R15 2.05429 0.00001 -0.00004 0.00004 0.00000 2.05429 R16 2.04901 0.00012 -0.00003 -0.00005 0.00025 2.04927 A1 1.94628 -0.00077 -0.00097 0.00082 0.00078 1.94706 A2 1.95177 0.00090 0.00105 -0.00126 0.00041 1.95218 A3 1.84899 0.00004 0.00043 -0.00007 -0.00137 1.84762 A4 1.90338 -0.00004 -0.00008 0.00005 0.00015 1.90353 A5 1.90971 0.00040 0.00108 -0.00103 -0.00023 1.90948 A6 1.90246 -0.00053 -0.00150 0.00151 0.00019 1.90265 A7 2.06232 -0.00027 0.00061 -0.00030 -0.00096 2.06136 A8 2.01831 0.00062 -0.00043 0.00031 -0.00163 2.01668 A9 2.17358 -0.00076 0.00026 -0.00043 -0.00036 2.17322 A10 2.08980 0.00026 0.00167 0.00006 -0.00118 2.08863 A11 2.09544 -0.00007 -0.00056 -0.00018 0.00091 2.09635 A12 2.06690 0.00002 0.00019 0.00018 0.00036 2.06726 A13 2.12083 0.00005 0.00038 0.00000 -0.00167 2.11915 A14 2.10413 -0.00016 -0.00014 0.00015 0.00002 2.10415 A15 2.08319 0.00009 0.00000 -0.00008 0.00012 2.08330 A16 2.09584 0.00007 0.00016 -0.00007 -0.00015 2.09569 A17 2.07979 0.00009 0.00022 0.00012 -0.00023 2.07956 A18 2.10149 -0.00003 -0.00007 -0.00003 -0.00006 2.10143 A19 2.10187 -0.00006 -0.00013 -0.00008 0.00032 2.10219 A20 2.11116 -0.00010 0.00010 -0.00019 0.00034 2.11149 A21 2.09539 0.00006 0.00011 -0.00004 -0.00067 2.09472 A22 2.07663 0.00004 -0.00021 0.00023 0.00004 2.07667 A23 2.08553 0.00000 -0.00083 0.00012 0.00059 2.08612 A24 2.11063 -0.00008 0.00095 -0.00048 -0.00133 2.10930 A25 2.08701 0.00008 -0.00010 0.00035 -0.00041 2.08661 D1 -0.97191 0.00056 -0.01057 0.00926 -0.00202 -0.97394 D2 1.16448 0.00060 -0.01062 0.00900 -0.00096 1.16352 D3 -3.04819 0.00048 -0.01160 0.01010 -0.00134 -3.04953 D4 2.79253 0.00394 0.17787 0.00000 0.00000 2.79253 D5 -0.29016 0.00157 0.12255 0.00124 0.04541 -0.24475 D6 -3.12068 -0.00136 6.37372 0.00341 0.07668 -3.04400 D7 0.02668 -0.00142 -0.03206 0.00205 0.04015 0.06683 D8 -0.03497 0.00085 0.02296 0.00221 0.03365 -0.00131 D9 3.11239 0.00079 0.02042 0.00086 -0.00287 3.10952 D10 3.11336 0.00155 -6.36937 -0.00308 -0.07040 3.04296 D11 -0.03459 0.00157 0.03930 -0.00550 -0.01207 -0.04666 D12 0.03293 -0.00092 -0.02356 -0.00180 -0.02323 0.00970 D13 -3.11502 -0.00090 -0.01813 -0.00423 0.03510 -3.07992 D14 0.01615 -0.00023 -0.00903 -0.00074 -0.01872 -0.00257 D15 -3.13360 -0.00027 -0.00642 -0.00044 -0.02063 3.12895 D16 -3.13139 -0.00017 -0.00641 0.00066 0.01892 -3.11247 D17 0.00204 -0.00021 -0.00380 0.00096 0.01701 0.01905 D18 0.00457 -0.00033 -0.00419 -0.00114 -0.00658 -0.00201 D19 3.13717 -0.00003 0.00152 0.00001 -0.00086 3.13631 D20 -3.12880 -0.00029 -0.00682 -0.00144 -0.00466 -3.13346 D21 0.00380 0.00001 -0.00112 -0.00029 0.00106 0.00486 D22 -0.00646 0.00026 0.00345 0.00155 0.01706 0.01060 D23 3.13132 0.00038 0.00679 0.00188 -0.00556 3.12576 D24 -3.13906 -0.00004 -0.00225 0.00040 0.01134 -3.12772 D25 -0.00128 0.00008 0.00109 0.00073 -0.01128 -0.01256 D26 -0.01235 0.00037 0.01046 -0.00008 -0.00213 -0.01448 D27 3.13552 0.00035 -6.39814 0.00232 -0.05970 3.07582 D28 3.13301 0.00025 0.00716 -0.00041 0.02026 -3.12991 D29 -0.00231 0.00023 0.00180 0.00199 -0.03731 -0.03961 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.108567 0.001800 NO RMS Displacement 0.029978 0.001200 NO Predicted change in Energy=-5.262629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001489 0.083955 0.016548 2 8 0 0.010759 -0.219229 1.404153 3 6 0 1.211271 -0.205985 2.058392 4 6 0 1.138679 -0.074572 3.454104 5 6 0 2.301831 0.066643 4.202958 6 6 0 3.553486 0.076379 3.577875 7 6 0 3.621479 -0.059775 2.193506 8 6 0 2.459884 -0.192511 1.424998 9 1 0 2.535661 -0.235355 0.344072 10 1 0 4.585611 -0.039328 1.691722 11 1 0 4.460279 0.191770 4.164877 12 1 0 2.230807 0.179427 5.282096 13 1 0 0.158958 -0.057199 3.921636 14 1 0 0.462389 1.062457 -0.186674 15 1 0 0.519073 -0.687167 -0.574889 16 1 0 -1.050235 0.110490 -0.276125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420371 0.000000 3 C 2.390976 1.367272 0.000000 4 C 3.624241 2.344233 1.403763 0.000000 5 C 4.776809 3.628228 2.421324 1.390556 0.000000 6 C 5.029890 4.166937 2.806160 2.422684 1.399094 7 C 4.226599 3.699433 2.418417 2.784533 2.407353 8 C 2.846730 2.449359 1.400144 2.424203 2.794495 9 H 2.575124 2.738460 2.166511 3.413167 3.877742 10 H 4.882170 4.587410 3.398293 3.871507 3.396054 11 H 6.091064 5.252498 3.892498 3.407222 2.162407 12 H 5.718826 4.486199 3.402979 2.144485 1.087338 13 H 3.910809 2.527041 2.145035 1.085699 2.164806 14 H 1.100543 2.092228 2.685161 3.873689 4.862516 15 H 1.101054 2.096177 2.764931 4.122131 5.155024 16 H 1.092009 2.014387 3.265660 4.328995 5.594680 6 7 8 9 10 6 C 0.000000 7 C 1.392710 0.000000 8 C 2.429640 1.399117 0.000000 9 H 3.404502 2.151798 1.084426 0.000000 10 H 2.153194 1.087085 2.147865 2.461073 0.000000 11 H 1.086351 2.157119 3.414116 4.299435 2.487088 12 H 2.159738 3.395670 3.881755 4.964783 4.299272 13 H 3.414504 3.869819 3.397907 4.298770 4.956621 14 H 4.969815 4.111510 2.856994 2.502892 4.662967 15 H 5.199627 4.205063 2.830367 2.261692 4.700421 16 H 6.004059 5.287058 3.912360 3.655530 5.971400 11 12 13 14 15 11 H 0.000000 12 H 2.493767 0.000000 13 H 4.315381 2.489860 0.000000 14 H 5.973040 5.815023 4.268947 0.000000 15 H 6.226637 6.163221 4.554698 1.793072 0.000000 16 H 7.077772 6.454751 4.371665 1.789489 1.785565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9836268 1.5630952 1.2083122 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1679742524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769718448 A.U. after 12 cycles Convg = 0.3573D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417162 -0.002589191 -0.000501323 2 8 -0.000949108 -0.002364631 -0.001392268 3 6 0.001151138 0.010885704 0.000639253 4 6 0.000187003 -0.002002999 0.000106008 5 6 -0.000258642 -0.001875233 0.000418981 6 6 0.000176871 -0.001153272 0.000074855 7 6 0.000004345 0.000182295 -0.000284670 8 6 -0.000393489 0.001048187 -0.000018489 9 1 0.000122455 -0.001519171 0.000078061 10 1 0.000003433 -0.000309056 -0.000041208 11 1 -0.000117943 0.000055324 -0.000149531 12 1 -0.000038738 0.000017355 -0.000240383 13 1 -0.000051148 -0.000049092 -0.000093441 14 1 -0.000108852 -0.001495595 0.000861777 15 1 -0.001322124 0.001318258 0.000577446 16 1 0.000177637 -0.000148882 -0.000035069 ------------------------------------------------------------------- Cartesian Forces: Max 0.010885704 RMS 0.001811901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004734432 RMS 0.001091246 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 3 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.47D-04 DEPred=-5.26D-04 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.58D-01 DXMaxT set to 1.26D-01 ITU= -1 0 Eigenvalues --- 0.00798 0.02003 0.02045 0.02119 0.02131 Eigenvalues --- 0.02142 0.02154 0.02182 0.02427 0.02692 Eigenvalues --- 0.09774 0.10725 0.14588 0.15928 0.15935 Eigenvalues --- 0.15993 0.16000 0.16086 0.16206 0.16485 Eigenvalues --- 0.21677 0.22031 0.23523 0.24003 0.32437 Eigenvalues --- 0.33882 0.33995 0.34924 0.35115 0.35247 Eigenvalues --- 0.35321 0.35534 0.36095 0.39019 0.41684 Eigenvalues --- 0.42694 0.44676 0.45990 0.46669 0.47610 Eigenvalues --- 0.555841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.34054315D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.35496 1.35496 Iteration 1 RMS(Cart)= 0.02879243 RMS(Int)= 0.00080499 Iteration 2 RMS(Cart)= 0.00108807 RMS(Int)= 0.00022647 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00022647 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000235 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68411 -0.00150 -0.00463 0.00165 -0.00298 2.68113 R2 2.07972 -0.00153 -0.00490 -0.00007 -0.00496 2.07476 R3 2.08069 -0.00185 -0.00508 0.00002 -0.00506 2.07563 R4 2.06360 -0.00017 -0.00046 0.00027 -0.00019 2.06341 R5 2.58377 0.00097 -0.00001 0.00149 0.00149 2.58525 R6 2.65273 -0.00040 -0.00164 -0.00076 -0.00225 2.65048 R7 2.64589 -0.00033 -0.00060 -0.00067 -0.00114 2.64475 R8 2.62777 -0.00029 -0.00060 0.00083 0.00025 2.62802 R9 2.05167 0.00001 -0.00004 -0.00009 -0.00013 2.05154 R10 2.64390 0.00029 0.00045 -0.00028 0.00004 2.64394 R11 2.05477 -0.00023 -0.00073 0.00007 -0.00066 2.05411 R12 2.63184 0.00005 -0.00010 0.00092 0.00068 2.63252 R13 2.05291 -0.00017 -0.00049 0.00005 -0.00045 2.05246 R14 2.64395 -0.00033 -0.00064 -0.00056 -0.00122 2.64273 R15 2.05429 0.00002 0.00000 -0.00005 -0.00005 2.05424 R16 2.04927 -0.00001 -0.00034 0.00055 0.00020 2.04947 A1 1.94706 -0.00108 -0.00106 -0.00293 -0.00399 1.94307 A2 1.95218 0.00079 -0.00056 0.00451 0.00395 1.95612 A3 1.84762 0.00015 0.00185 0.00057 0.00242 1.85004 A4 1.90353 0.00006 -0.00021 -0.00042 -0.00062 1.90291 A5 1.90948 0.00050 0.00031 0.00123 0.00154 1.91103 A6 1.90265 -0.00041 -0.00026 -0.00300 -0.00326 1.89939 A7 2.06136 0.00002 0.00130 -0.00189 -0.00059 2.06077 A8 2.01668 0.00066 0.00221 0.00448 0.00553 2.02221 A9 2.17322 -0.00065 0.00049 -0.00300 -0.00367 2.16955 A10 2.08863 0.00033 0.00159 0.00162 0.00277 2.09139 A11 2.09635 -0.00013 -0.00123 -0.00079 -0.00156 2.09479 A12 2.06726 -0.00007 -0.00049 0.00049 -0.00008 2.06718 A13 2.11915 0.00022 0.00227 -0.00013 0.00206 2.12121 A14 2.10415 -0.00011 -0.00002 -0.00060 -0.00054 2.10361 A15 2.08330 0.00000 -0.00016 0.00067 0.00047 2.08377 A16 2.09569 0.00011 0.00020 -0.00011 0.00006 2.09575 A17 2.07956 0.00008 0.00031 0.00084 0.00107 2.08063 A18 2.10143 0.00002 0.00008 -0.00052 -0.00038 2.10104 A19 2.10219 -0.00010 -0.00044 -0.00030 -0.00069 2.10150 A20 2.11149 -0.00019 -0.00045 -0.00059 -0.00099 2.11050 A21 2.09472 0.00019 0.00091 -0.00014 0.00078 2.09550 A22 2.07667 0.00002 -0.00006 0.00055 0.00050 2.07718 A23 2.08612 0.00002 -0.00080 -0.00042 -0.00079 2.08533 A24 2.10930 0.00001 0.00180 -0.00180 -0.00002 2.10928 A25 2.08661 0.00003 0.00055 0.00141 0.00193 2.08854 D1 -0.97394 0.00055 0.00274 0.07372 0.07646 -0.89747 D2 1.16352 0.00042 0.00130 0.07431 0.07560 1.23913 D3 -3.04953 0.00044 0.00182 0.07348 0.07530 -2.97423 D4 2.79253 0.00473 0.00000 0.00000 0.00000 2.79253 D5 -0.24475 0.00085 -0.06153 -0.03481 -0.09629 -0.34104 D6 -3.04400 -0.00337 -0.10389 -0.00320 -0.10732 3.13186 D7 0.06683 -0.00250 -0.05440 -0.01886 -0.07345 -0.00662 D8 -0.00131 0.00025 -0.04560 0.02949 -0.01606 -0.01738 D9 3.10952 0.00112 0.00389 0.01383 0.01781 3.12733 D10 3.04296 0.00347 0.09539 0.00804 0.10322 -3.13700 D11 -0.04666 0.00211 0.01635 0.02628 0.04251 -0.00415 D12 0.00970 -0.00057 0.03148 -0.02825 0.00322 0.01292 D13 -3.07992 -0.00194 -0.04756 -0.01001 -0.05750 -3.13741 D14 -0.00257 0.00014 0.02537 -0.01008 0.01524 0.01267 D15 3.12895 0.00023 0.02795 -0.01404 0.01390 -3.14033 D16 -3.11247 -0.00075 -0.02564 0.00604 -0.01966 -3.13213 D17 0.01905 -0.00066 -0.02305 0.00208 -0.02100 -0.00195 D18 -0.00201 -0.00020 0.00891 -0.01041 -0.00148 -0.00349 D19 3.13631 0.00004 0.00117 -0.00369 -0.00250 3.13381 D20 -3.13346 -0.00029 0.00631 -0.00643 -0.00014 -3.13360 D21 0.00486 -0.00006 -0.00143 0.00029 -0.00116 0.00370 D22 0.01060 -0.00013 -0.02312 0.01154 -0.01155 -0.00095 D23 3.12576 0.00072 0.00753 0.00385 0.01137 3.13713 D24 -3.12772 -0.00037 -0.01537 0.00482 -0.01053 -3.13825 D25 -0.01256 0.00049 0.01528 -0.00287 0.01239 -0.00017 D26 -0.01448 0.00052 0.00289 0.00783 0.01068 -0.00381 D27 3.07582 0.00187 0.08089 -0.01026 0.07060 -3.13677 D28 -3.12991 -0.00033 -0.02745 0.01546 -0.01201 3.14126 D29 -0.03961 0.00102 0.05055 -0.00263 0.04791 0.00830 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.108468 0.001800 NO RMS Displacement 0.028927 0.001200 NO Predicted change in Energy=-7.159079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007643 0.063253 0.012793 2 8 0 0.021618 -0.249600 1.396354 3 6 0 1.216910 -0.148587 2.054120 4 6 0 1.139473 -0.034529 3.449901 5 6 0 2.302830 0.061720 4.205782 6 6 0 3.556300 0.061130 3.584228 7 6 0 3.627101 -0.041386 2.196742 8 6 0 2.466348 -0.144194 1.423561 9 1 0 2.545389 -0.227526 0.345126 10 1 0 4.593573 -0.039022 1.699127 11 1 0 4.463071 0.143682 4.176340 12 1 0 2.230903 0.148522 5.286910 13 1 0 0.158255 -0.026889 3.914386 14 1 0 0.447307 1.042729 -0.184867 15 1 0 0.502553 -0.697470 -0.593365 16 1 0 -1.062566 0.088168 -0.267888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418793 0.000000 3 C 2.389858 1.368058 0.000000 4 C 3.624796 2.347959 1.402572 0.000000 5 C 4.787426 3.632318 2.419318 1.390690 0.000000 6 C 5.045477 4.168611 2.803204 2.422446 1.399113 7 C 4.241692 3.699119 2.416786 2.785452 2.408437 8 C 2.855509 2.447153 1.399543 2.424598 2.794619 9 H 2.590940 2.734042 2.166045 3.413718 3.879067 10 H 4.901569 4.586806 3.397040 3.872472 3.397201 11 H 6.109736 5.254474 3.889319 3.406725 2.161996 12 H 5.730154 4.491756 3.401086 2.144605 1.086989 13 H 3.906158 2.531552 2.143862 1.085631 2.166094 14 H 1.097917 2.086045 2.650394 3.853715 4.866534 15 H 1.098375 2.095440 2.796562 4.146463 5.181620 16 H 1.091909 2.014756 3.262481 4.322729 5.598242 6 7 8 9 10 6 C 0.000000 7 C 1.393068 0.000000 8 C 2.428710 1.398473 0.000000 9 H 3.405443 2.152494 1.084534 0.000000 10 H 2.153967 1.087058 2.147577 2.462501 0.000000 11 H 1.086115 2.156828 3.412853 4.300407 2.487368 12 H 2.159500 3.396259 3.881569 4.966039 4.299951 13 H 3.415181 3.870840 3.397832 4.298637 4.957779 14 H 4.983518 4.118065 2.841189 2.509261 4.680935 15 H 5.230022 4.240041 2.868902 2.296692 4.735559 16 H 6.014437 5.299449 3.920233 3.673253 5.989761 11 12 13 14 15 11 H 0.000000 12 H 2.493183 0.000000 13 H 4.316151 2.492080 0.000000 14 H 5.996231 5.824188 4.246352 0.000000 15 H 6.256463 6.187126 4.570343 1.788356 0.000000 16 H 7.091326 6.458046 4.358332 1.788237 1.781224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0130217 1.5577455 1.2047099 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1168264482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770436266 A.U. after 12 cycles Convg = 0.3917D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442459 -0.001431121 -0.000477305 2 8 -0.000678118 0.001616734 0.000702582 3 6 0.000228928 0.001963703 -0.000004065 4 6 -0.000104993 -0.001921446 -0.000091284 5 6 0.000086890 0.000095969 -0.000000441 6 6 -0.000042697 -0.000037036 0.000089097 7 6 0.000022669 0.000223859 -0.000193959 8 6 0.000081609 -0.000152661 -0.000001376 9 1 -0.000074056 0.000136562 -0.000074452 10 1 0.000031213 -0.000125710 0.000012543 11 1 0.000023826 -0.000052656 -0.000015374 12 1 -0.000026852 -0.000030592 -0.000012378 13 1 -0.000020340 -0.000006103 0.000026502 14 1 0.000077010 -0.000027854 -0.000040063 15 1 0.000009912 -0.000181319 0.000103555 16 1 -0.000057461 -0.000070331 -0.000023583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963703 RMS 0.000538496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002837871 RMS 0.000451363 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 3 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.18D-04 DEPred=-7.16D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.1213D-01 7.8968D-01 Trust test= 1.00D+00 RLast= 2.63D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 Eigenvalues --- 0.00768 0.01987 0.02008 0.02120 0.02133 Eigenvalues --- 0.02142 0.02161 0.02188 0.02478 0.02707 Eigenvalues --- 0.09776 0.10701 0.14589 0.15933 0.15950 Eigenvalues --- 0.15999 0.16000 0.16091 0.16198 0.16719 Eigenvalues --- 0.21681 0.22024 0.23561 0.24097 0.32333 Eigenvalues --- 0.33877 0.33999 0.34924 0.35116 0.35246 Eigenvalues --- 0.35321 0.35522 0.36086 0.39029 0.41699 Eigenvalues --- 0.42654 0.44675 0.46001 0.46672 0.47611 Eigenvalues --- 0.556161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.99372149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01738 0.00064 -0.01802 Iteration 1 RMS(Cart)= 0.00282102 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68113 0.00005 0.00001 0.00031 0.00032 2.68145 R2 2.07476 0.00002 -0.00002 0.00007 0.00005 2.07481 R3 2.07563 0.00007 -0.00002 0.00028 0.00026 2.07588 R4 2.06341 0.00006 0.00000 0.00016 0.00016 2.06357 R5 2.58525 0.00006 0.00003 0.00024 0.00027 2.58552 R6 2.65048 -0.00026 -0.00002 -0.00064 -0.00066 2.64982 R7 2.64475 0.00005 -0.00001 0.00027 0.00026 2.64501 R8 2.62802 0.00008 0.00001 0.00024 0.00025 2.62828 R9 2.05154 0.00003 0.00000 0.00008 0.00007 2.05162 R10 2.64394 0.00007 -0.00001 0.00004 0.00003 2.64397 R11 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R12 2.63252 0.00011 0.00001 0.00030 0.00031 2.63282 R13 2.05246 0.00001 0.00000 0.00003 0.00003 2.05249 R14 2.64273 -0.00006 -0.00001 -0.00019 -0.00020 2.64253 R15 2.05424 0.00002 0.00000 0.00006 0.00005 2.05430 R16 2.04947 0.00006 0.00001 0.00011 0.00011 2.04959 A1 1.94307 0.00014 -0.00006 0.00088 0.00082 1.94389 A2 1.95612 -0.00033 0.00008 -0.00222 -0.00214 1.95398 A3 1.85004 0.00004 0.00002 0.00037 0.00039 1.85043 A4 1.90291 0.00007 -0.00001 0.00025 0.00025 1.90316 A5 1.91103 0.00009 0.00002 0.00095 0.00097 1.91199 A6 1.89939 0.00000 -0.00005 -0.00019 -0.00024 1.89915 A7 2.06077 -0.00038 -0.00003 -0.00097 -0.00099 2.05978 A8 2.02221 0.00010 0.00007 0.00033 0.00039 2.02260 A9 2.16955 -0.00026 -0.00007 -0.00085 -0.00093 2.16862 A10 2.09139 0.00017 0.00003 0.00052 0.00054 2.09194 A11 2.09479 -0.00012 -0.00001 -0.00054 -0.00055 2.09424 A12 2.06718 0.00007 0.00001 0.00043 0.00043 2.06761 A13 2.12121 0.00005 0.00001 0.00011 0.00012 2.12133 A14 2.10361 0.00003 -0.00001 0.00023 0.00022 2.10383 A15 2.08377 -0.00005 0.00001 -0.00035 -0.00034 2.08343 A16 2.09575 0.00002 0.00000 0.00014 0.00014 2.09589 A17 2.08063 0.00003 0.00001 0.00017 0.00018 2.08081 A18 2.10104 0.00001 -0.00001 0.00010 0.00010 2.10114 A19 2.10150 -0.00004 -0.00001 -0.00027 -0.00028 2.10123 A20 2.11050 -0.00011 -0.00001 -0.00044 -0.00046 2.11005 A21 2.09550 0.00004 0.00000 0.00004 0.00004 2.09554 A22 2.07718 0.00007 0.00001 0.00041 0.00042 2.07760 A23 2.08533 0.00000 0.00000 0.00005 0.00005 2.08538 A24 2.10928 -0.00007 -0.00002 -0.00051 -0.00053 2.10875 A25 2.08854 0.00007 0.00003 0.00047 0.00049 2.08904 D1 -0.89747 0.00014 0.00129 0.00586 0.00715 -0.89032 D2 1.23913 0.00008 0.00130 0.00523 0.00653 1.24566 D3 -2.97423 -0.00007 0.00128 0.00402 0.00530 -2.96892 D4 2.79253 0.00284 0.00000 0.00000 0.00000 2.79253 D5 -0.34104 0.00199 -0.00086 0.00083 -0.00002 -0.34106 D6 3.13186 -0.00045 -0.00048 -0.00093 -0.00142 3.13044 D7 -0.00662 -0.00048 -0.00055 0.00053 -0.00003 -0.00664 D8 -0.01738 0.00036 0.00033 -0.00173 -0.00140 -0.01878 D9 3.12733 0.00033 0.00026 -0.00027 -0.00001 3.12732 D10 -3.13700 0.00052 0.00053 0.00070 0.00123 -3.13578 D11 -0.00415 0.00060 0.00052 0.00235 0.00287 -0.00128 D12 0.01292 -0.00036 -0.00036 0.00156 0.00120 0.01412 D13 -3.13741 -0.00028 -0.00037 0.00321 0.00285 -3.13457 D14 0.01267 -0.00015 -0.00007 0.00000 -0.00007 0.01260 D15 -3.14033 -0.00006 -0.00013 0.00210 0.00197 -3.13836 D16 -3.13213 -0.00013 0.00000 -0.00151 -0.00151 -3.13364 D17 -0.00195 -0.00003 -0.00006 0.00059 0.00053 -0.00142 D18 -0.00349 -0.00004 -0.00014 0.00187 0.00172 -0.00177 D19 3.13381 0.00008 -0.00006 0.00224 0.00218 3.13599 D20 -3.13360 -0.00013 -0.00009 -0.00024 -0.00033 -3.13393 D21 0.00370 -0.00002 0.00000 0.00014 0.00013 0.00383 D22 -0.00095 0.00003 0.00011 -0.00204 -0.00193 -0.00289 D23 3.13713 0.00017 0.00010 0.00148 0.00157 3.13871 D24 -3.13825 -0.00009 0.00002 -0.00242 -0.00239 -3.14065 D25 -0.00017 0.00005 0.00001 0.00110 0.00111 0.00095 D26 -0.00381 0.00018 0.00015 0.00034 0.00048 -0.00332 D27 -3.13677 0.00010 0.00015 -0.00129 -0.00114 -3.13791 D28 3.14126 0.00004 0.00016 -0.00315 -0.00299 3.13827 D29 0.00830 -0.00004 0.00016 -0.00477 -0.00461 0.00369 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.012329 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-2.709972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006620 0.062387 0.012958 2 8 0 0.021248 -0.250677 1.396673 3 6 0 1.216318 -0.148012 2.054879 4 6 0 1.138848 -0.033991 3.450309 5 6 0 2.302712 0.062101 4.205676 6 6 0 3.556021 0.061266 3.583758 7 6 0 3.626594 -0.039252 2.195951 8 6 0 2.465489 -0.142114 1.423496 9 1 0 2.543290 -0.222840 0.344712 10 1 0 4.593080 -0.038513 1.698295 11 1 0 4.463121 0.141657 4.175689 12 1 0 2.231030 0.147047 5.286954 13 1 0 0.157816 -0.027541 3.915296 14 1 0 0.453831 1.039109 -0.185731 15 1 0 0.500026 -0.702305 -0.591428 16 1 0 -1.061383 0.091677 -0.268240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418962 0.000000 3 C 2.389412 1.368198 0.000000 4 C 3.624468 2.348064 1.402222 0.000000 5 C 4.786638 3.632272 2.418744 1.390824 0.000000 6 C 5.044108 4.168365 2.802762 2.422727 1.399130 7 C 4.239816 3.698927 2.416849 2.786094 2.408719 8 C 2.853553 2.446797 1.399681 2.424797 2.794409 9 H 2.587172 2.732781 2.165901 3.413628 3.878932 10 H 4.899774 4.586680 3.397303 3.873151 3.397480 11 H 6.108454 5.254245 3.888891 3.407025 2.162081 12 H 5.729684 4.491726 3.400442 2.144505 1.086976 13 H 3.906837 2.532174 2.143850 1.085670 2.166319 14 H 1.097943 2.086787 2.647825 3.852477 4.863884 15 H 1.098510 2.094216 2.797008 4.146128 5.181331 16 H 1.091995 2.015250 3.262247 4.322547 5.597672 6 7 8 9 10 6 C 0.000000 7 C 1.393231 0.000000 8 C 2.428447 1.398368 0.000000 9 H 3.405549 2.152752 1.084595 0.000000 10 H 2.154164 1.087087 2.147764 2.463291 0.000000 11 H 1.086129 2.156819 3.412569 4.300581 2.487335 12 H 2.159591 3.396557 3.881352 4.965892 4.300254 13 H 3.415494 3.871525 3.398169 4.298570 4.958507 14 H 4.978836 4.111168 2.834020 2.497944 4.673779 15 H 5.230136 4.240819 2.869979 2.298080 4.736723 16 H 6.013254 5.297783 3.918604 3.669918 5.988085 11 12 13 14 15 11 H 0.000000 12 H 2.493425 0.000000 13 H 4.316490 2.492016 0.000000 14 H 5.991813 5.822757 4.247799 0.000000 15 H 6.256501 6.186529 4.569789 1.788644 0.000000 16 H 7.090215 6.457804 4.359201 1.788941 1.781251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0115080 1.5584695 1.2050082 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1328129327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770439192 A.U. after 8 cycles Convg = 0.5963D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463651 -0.001827236 -0.000476640 2 8 -0.000645834 0.001920261 0.000716516 3 6 0.000149795 0.001951278 -0.000365614 4 6 0.000032735 -0.001979129 0.000109023 5 6 0.000059194 -0.000027185 0.000010284 6 6 -0.000035067 0.000009496 0.000033668 7 6 -0.000009449 -0.000003030 -0.000040846 8 6 0.000029104 -0.000025875 -0.000017136 9 1 -0.000014260 0.000029793 0.000000457 10 1 -0.000002744 -0.000010261 0.000006760 11 1 0.000000251 -0.000001683 -0.000001562 12 1 0.000006850 0.000023661 -0.000003243 13 1 0.000010215 0.000014197 0.000003956 14 1 -0.000024968 -0.000043175 0.000014439 15 1 -0.000017660 -0.000021480 -0.000005925 16 1 -0.000001814 -0.000009632 0.000015863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979129 RMS 0.000582895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002801483 RMS 0.000435685 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 3 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.93D-06 DEPred=-2.71D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 3.5676D-01 4.4071D-02 Trust test= 1.08D+00 RLast= 1.47D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00752 0.01821 0.02020 0.02122 0.02134 Eigenvalues --- 0.02142 0.02157 0.02205 0.02534 0.02706 Eigenvalues --- 0.09844 0.10664 0.14535 0.15875 0.15962 Eigenvalues --- 0.15999 0.16002 0.16095 0.16220 0.16970 Eigenvalues --- 0.21710 0.22017 0.23481 0.24090 0.31626 Eigenvalues --- 0.33824 0.34039 0.34923 0.35129 0.35246 Eigenvalues --- 0.35327 0.35482 0.36176 0.39056 0.41652 Eigenvalues --- 0.42420 0.44670 0.46075 0.46671 0.47647 Eigenvalues --- 0.559941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.61165741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07545 -0.06835 0.00469 -0.01179 Iteration 1 RMS(Cart)= 0.00041544 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68145 0.00002 0.00004 0.00002 0.00007 2.68151 R2 2.07481 -0.00005 0.00001 -0.00016 -0.00015 2.07466 R3 2.07588 0.00001 0.00003 0.00002 0.00005 2.07594 R4 2.06357 0.00000 0.00001 -0.00003 -0.00001 2.06356 R5 2.58552 0.00007 0.00003 0.00012 0.00015 2.58567 R6 2.64982 -0.00004 -0.00005 -0.00005 -0.00011 2.64971 R7 2.64501 0.00001 0.00002 0.00003 0.00005 2.64506 R8 2.62828 0.00003 0.00003 0.00006 0.00009 2.62837 R9 2.05162 -0.00001 0.00001 -0.00002 -0.00002 2.05160 R10 2.64397 -0.00004 0.00000 -0.00009 -0.00009 2.64388 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.63282 0.00003 0.00003 0.00005 0.00008 2.63290 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64253 -0.00002 -0.00002 -0.00003 -0.00005 2.64248 R15 2.05430 -0.00001 0.00000 -0.00002 -0.00002 2.05428 R16 2.04959 0.00000 0.00001 -0.00003 -0.00001 2.04957 A1 1.94389 0.00000 0.00004 0.00002 0.00007 1.94396 A2 1.95398 0.00000 -0.00013 0.00012 -0.00001 1.95397 A3 1.85043 -0.00003 0.00003 -0.00026 -0.00023 1.85020 A4 1.90316 0.00002 0.00002 0.00016 0.00018 1.90334 A5 1.91199 0.00001 0.00008 0.00000 0.00009 1.91208 A6 1.89915 -0.00001 -0.00004 -0.00007 -0.00011 1.89904 A7 2.05978 -0.00002 -0.00009 0.00000 -0.00009 2.05969 A8 2.02260 0.00000 0.00005 -0.00003 0.00002 2.02262 A9 2.16862 -0.00002 -0.00010 -0.00001 -0.00011 2.16851 A10 2.09194 0.00002 0.00005 0.00004 0.00009 2.09203 A11 2.09424 -0.00001 -0.00004 -0.00002 -0.00006 2.09418 A12 2.06761 0.00001 0.00004 0.00005 0.00009 2.06770 A13 2.12133 0.00000 0.00000 -0.00003 -0.00003 2.12130 A14 2.10383 0.00000 0.00001 -0.00002 -0.00001 2.10382 A15 2.08343 0.00001 -0.00002 0.00003 0.00001 2.08344 A16 2.09589 0.00000 0.00001 -0.00002 -0.00001 2.09588 A17 2.08081 0.00001 0.00002 0.00003 0.00004 2.08086 A18 2.10114 -0.00001 0.00000 -0.00003 -0.00003 2.10111 A19 2.10123 0.00000 -0.00002 0.00000 -0.00002 2.10121 A20 2.11005 0.00000 -0.00004 0.00001 -0.00003 2.11002 A21 2.09554 -0.00001 0.00000 -0.00004 -0.00004 2.09550 A22 2.07760 0.00001 0.00004 0.00003 0.00007 2.07767 A23 2.08538 -0.00001 0.00001 -0.00005 -0.00005 2.08533 A24 2.10875 0.00000 -0.00006 -0.00002 -0.00007 2.10868 A25 2.08904 0.00002 0.00005 0.00007 0.00012 2.08916 D1 -0.89032 0.00000 0.00106 -0.00025 0.00081 -0.88951 D2 1.24566 0.00002 0.00102 0.00007 0.00109 1.24674 D3 -2.96892 0.00000 0.00092 -0.00011 0.00081 -2.96811 D4 2.79253 0.00280 0.00000 0.00000 0.00000 2.79253 D5 -0.34106 0.00194 -0.00015 0.00019 0.00004 -0.34102 D6 3.13044 -0.00042 0.00003 -0.00025 -0.00022 3.13022 D7 -0.00664 -0.00049 -0.00005 -0.00036 -0.00041 -0.00705 D8 -0.01878 0.00040 0.00018 -0.00043 -0.00025 -0.01903 D9 3.12732 0.00033 0.00009 -0.00053 -0.00044 3.12688 D10 -3.13578 0.00050 0.00000 0.00028 0.00028 -3.13550 D11 -0.00128 0.00055 0.00038 0.00046 0.00084 -0.00044 D12 0.01412 -0.00040 -0.00016 0.00047 0.00031 0.01443 D13 -3.13457 -0.00034 0.00022 0.00066 0.00088 -3.13369 D14 0.01260 -0.00015 -0.00012 0.00016 0.00005 0.01265 D15 -3.13836 -0.00012 0.00000 -0.00045 -0.00044 -3.13880 D16 -3.13364 -0.00009 -0.00003 0.00027 0.00024 -3.13340 D17 -0.00142 -0.00005 0.00009 -0.00034 -0.00025 -0.00167 D18 -0.00177 -0.00008 0.00004 0.00006 0.00010 -0.00167 D19 3.13599 0.00002 0.00014 -0.00019 -0.00006 3.13593 D20 -3.13393 -0.00012 -0.00008 0.00067 0.00059 -3.13334 D21 0.00383 -0.00001 0.00001 0.00042 0.00044 0.00427 D22 -0.00289 0.00008 -0.00003 -0.00001 -0.00004 -0.00292 D23 3.13871 0.00014 0.00013 -0.00017 -0.00004 3.13867 D24 -3.14065 -0.00003 -0.00012 0.00024 0.00012 -3.14053 D25 0.00095 0.00003 0.00004 0.00008 0.00011 0.00106 D26 -0.00332 0.00016 0.00009 -0.00026 -0.00017 -0.00349 D27 -3.13791 0.00011 -0.00029 -0.00044 -0.00073 -3.13863 D28 3.13827 0.00011 -0.00007 -0.00009 -0.00017 3.13810 D29 0.00369 0.00005 -0.00045 -0.00027 -0.00072 0.00297 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-8.156007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006491 0.062224 0.012903 2 8 0 0.021243 -0.250901 1.396643 3 6 0 1.216332 -0.148048 2.054948 4 6 0 1.138807 -0.034078 3.450324 5 6 0 2.302725 0.061922 4.205705 6 6 0 3.555976 0.061092 3.583783 7 6 0 3.626576 -0.039208 2.195921 8 6 0 2.465484 -0.141898 1.423473 9 1 0 2.543119 -0.221778 0.344620 10 1 0 4.593087 -0.038418 1.698329 11 1 0 4.463073 0.141463 4.175721 12 1 0 2.231063 0.147254 5.286953 13 1 0 0.157797 -0.027407 3.915333 14 1 0 0.454532 1.038576 -0.185839 15 1 0 0.499407 -0.702940 -0.591561 16 1 0 -1.061307 0.092144 -0.268006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418997 0.000000 3 C 2.389447 1.368277 0.000000 4 C 3.624478 2.348099 1.402167 0.000000 5 C 4.786654 3.632334 2.418696 1.390871 0.000000 6 C 5.044041 4.168364 2.802679 2.422721 1.399080 7 C 4.239697 3.698930 2.416815 2.786135 2.408743 8 C 2.853425 2.446818 1.399707 2.424834 2.794432 9 H 2.586736 2.732665 2.165877 3.413608 3.878950 10 H 4.899684 4.586711 3.397303 3.873184 3.397464 11 H 6.108382 5.254244 3.888807 3.407017 2.162020 12 H 5.729702 4.491809 3.400403 2.144555 1.086975 13 H 3.906914 2.532271 2.143847 1.085660 2.166336 14 H 1.097863 2.086801 2.647555 3.852337 4.863674 15 H 1.098538 2.094261 2.797480 4.146449 5.181768 16 H 1.091990 2.015105 3.262123 4.322315 5.597473 6 7 8 9 10 6 C 0.000000 7 C 1.393272 0.000000 8 C 2.428439 1.398340 0.000000 9 H 3.405594 2.152795 1.084588 0.000000 10 H 2.154168 1.087079 2.147777 2.463436 0.000000 11 H 1.086129 2.156845 3.412554 4.300640 2.487314 12 H 2.159538 3.396573 3.881371 4.965906 4.300216 13 H 3.415462 3.871556 3.398219 4.298550 4.958531 14 H 4.978402 4.110506 2.833255 2.496412 4.673076 15 H 5.230665 4.241436 2.870642 2.298850 4.737447 16 H 6.013031 5.297587 3.918434 3.669570 5.987961 11 12 13 14 15 11 H 0.000000 12 H 2.493339 0.000000 13 H 4.316448 2.492044 0.000000 14 H 5.991362 5.822541 4.247821 0.000000 15 H 6.257047 6.186953 4.570025 1.788715 0.000000 16 H 7.089987 6.457577 4.358994 1.788924 1.781200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0114258 1.5584942 1.2050113 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1322690945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770439274 A.U. after 7 cycles Convg = 0.4664D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405628 -0.001901865 -0.000449755 2 8 -0.000578656 0.001949578 0.000731956 3 6 0.000104827 0.001934645 -0.000431623 4 6 0.000067614 -0.001976752 0.000149395 5 6 0.000014543 0.000004562 0.000003700 6 6 -0.000006163 0.000002700 0.000005292 7 6 -0.000005436 -0.000001485 -0.000011535 8 6 0.000007285 -0.000006390 -0.000001324 9 1 -0.000003502 -0.000002863 0.000000998 10 1 -0.000000442 -0.000002582 0.000000118 11 1 0.000002805 -0.000004608 -0.000003036 12 1 0.000004538 0.000004649 -0.000001631 13 1 0.000004077 0.000003419 0.000002176 14 1 -0.000007457 -0.000006007 0.000003654 15 1 -0.000005255 -0.000000644 0.000006628 16 1 -0.000004407 0.000003641 -0.000005012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976752 RMS 0.000586851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002794368 RMS 0.000434321 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 3 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.15D-08 DEPred=-8.16D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.63D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00771 0.01781 0.02037 0.02118 0.02134 Eigenvalues --- 0.02141 0.02194 0.02225 0.02543 0.02706 Eigenvalues --- 0.09883 0.10712 0.14616 0.15710 0.15971 Eigenvalues --- 0.15999 0.16001 0.16123 0.16400 0.17098 Eigenvalues --- 0.21717 0.22005 0.23226 0.24105 0.31046 Eigenvalues --- 0.33726 0.34053 0.34906 0.35133 0.35243 Eigenvalues --- 0.35326 0.35464 0.36171 0.39005 0.41621 Eigenvalues --- 0.42106 0.44747 0.46038 0.46706 0.47585 Eigenvalues --- 0.547761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.19879581D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99868 0.00472 -0.00368 0.00013 0.00015 Iteration 1 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68151 0.00001 0.00000 0.00002 0.00003 2.68154 R2 2.07466 -0.00001 0.00000 -0.00002 -0.00002 2.07464 R3 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07593 R4 2.06356 0.00000 0.00000 0.00001 0.00001 2.06357 R5 2.58567 0.00002 0.00000 0.00004 0.00004 2.58571 R6 2.64971 -0.00001 0.00000 -0.00002 -0.00002 2.64969 R7 2.64506 0.00000 0.00000 0.00000 0.00000 2.64507 R8 2.62837 0.00001 0.00000 0.00002 0.00002 2.62839 R9 2.05160 0.00000 0.00000 -0.00001 0.00000 2.05160 R10 2.64388 -0.00001 0.00000 -0.00002 -0.00002 2.64386 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63290 0.00001 0.00000 0.00001 0.00001 2.63291 R13 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R14 2.64248 -0.00001 0.00000 -0.00001 -0.00001 2.64247 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 A1 1.94396 0.00000 0.00000 -0.00003 -0.00003 1.94394 A2 1.95397 0.00000 -0.00001 -0.00002 -0.00003 1.95394 A3 1.85020 0.00001 0.00000 0.00006 0.00006 1.85026 A4 1.90334 0.00000 0.00000 0.00002 0.00002 1.90336 A5 1.91208 0.00000 0.00000 -0.00003 -0.00002 1.91206 A6 1.89904 0.00000 0.00000 -0.00001 -0.00001 1.89903 A7 2.05969 0.00001 0.00000 0.00001 0.00000 2.05969 A8 2.02262 -0.00001 0.00000 -0.00002 -0.00002 2.02260 A9 2.16851 0.00000 0.00000 0.00000 0.00000 2.16850 A10 2.09203 0.00001 0.00000 0.00002 0.00002 2.09205 A11 2.09418 0.00000 0.00000 -0.00001 -0.00001 2.09417 A12 2.06770 0.00000 0.00000 0.00001 0.00001 2.06771 A13 2.12130 0.00000 0.00000 -0.00001 -0.00001 2.12130 A14 2.10382 0.00000 0.00000 -0.00001 -0.00001 2.10381 A15 2.08344 0.00000 0.00000 0.00001 0.00001 2.08346 A16 2.09588 0.00000 0.00000 0.00000 0.00000 2.09587 A17 2.08086 0.00000 0.00000 0.00001 0.00001 2.08086 A18 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A19 2.10121 0.00000 0.00000 -0.00001 -0.00001 2.10120 A20 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A21 2.09550 0.00000 0.00000 -0.00002 -0.00002 2.09548 A22 2.07767 0.00000 0.00000 0.00002 0.00002 2.07768 A23 2.08533 0.00000 0.00000 -0.00001 -0.00001 2.08532 A24 2.10868 0.00000 0.00000 0.00000 -0.00001 2.10867 A25 2.08916 0.00000 0.00000 0.00002 0.00002 2.08917 D1 -0.88951 0.00000 0.00000 -0.00011 -0.00011 -0.88962 D2 1.24674 0.00000 0.00000 -0.00012 -0.00012 1.24662 D3 -2.96811 0.00000 0.00000 -0.00010 -0.00011 -2.96822 D4 2.79253 0.00279 0.00000 0.00000 0.00000 2.79253 D5 -0.34102 0.00193 0.00002 -0.00005 -0.00003 -0.34105 D6 3.13022 -0.00042 0.00001 0.00001 0.00002 3.13025 D7 -0.00705 -0.00048 0.00002 -0.00002 0.00000 -0.00705 D8 -0.01903 0.00040 0.00000 0.00006 0.00005 -0.01898 D9 3.12688 0.00034 0.00000 0.00003 0.00002 3.12690 D10 -3.13550 0.00049 -0.00001 0.00000 -0.00001 -3.13552 D11 -0.00044 0.00054 0.00000 0.00005 0.00005 -0.00039 D12 0.01443 -0.00041 0.00001 -0.00005 -0.00004 0.01439 D13 -3.13369 -0.00036 0.00002 0.00000 0.00002 -3.13367 D14 0.01265 -0.00016 0.00000 -0.00005 -0.00005 0.01260 D15 -3.13880 -0.00011 0.00001 -0.00005 -0.00004 -3.13885 D16 -3.13340 -0.00009 0.00000 -0.00002 -0.00002 -3.13342 D17 -0.00167 -0.00005 0.00001 -0.00002 -0.00001 -0.00168 D18 -0.00167 -0.00008 0.00001 0.00003 0.00004 -0.00164 D19 3.13593 0.00003 0.00001 0.00009 0.00009 3.13603 D20 -3.13334 -0.00013 0.00000 0.00003 0.00003 -3.13331 D21 0.00427 -0.00002 0.00000 0.00009 0.00009 0.00436 D22 -0.00292 0.00008 -0.00001 -0.00002 -0.00003 -0.00295 D23 3.13867 0.00014 0.00000 -0.00001 -0.00001 3.13866 D24 -3.14053 -0.00003 -0.00001 -0.00008 -0.00009 -3.14061 D25 0.00106 0.00003 0.00000 -0.00007 -0.00007 0.00099 D26 -0.00349 0.00017 0.00000 0.00003 0.00003 -0.00346 D27 -3.13863 0.00012 -0.00001 -0.00002 -0.00003 -3.13866 D28 3.13810 0.00011 -0.00001 0.00002 0.00001 3.13812 D29 0.00297 0.00006 -0.00002 -0.00002 -0.00005 0.00292 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.481853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3983 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3808 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.9545 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0084 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0531 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5541 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.8069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0115 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8877 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.2464 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8644 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9875 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4704 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5417 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5402 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3726 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0848 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2243 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.385 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3904 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8953 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0632 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0415 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4807 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.8185 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6998 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -50.9652 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 71.433 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -170.0603 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 160.0 -DE/DX = 0.0028 ! ! D5 D(1,2,3,8) -19.5392 -DE/DX = 0.0019 ! ! D6 D(2,3,4,5) 179.3486 -DE/DX = -0.0004 ! ! D7 D(2,3,4,13) -0.4039 -DE/DX = -0.0005 ! ! D8 D(8,3,4,5) -1.0905 -DE/DX = 0.0004 ! ! D9 D(8,3,4,13) 179.1569 -DE/DX = 0.0003 ! ! D10 D(2,3,8,7) -179.651 -DE/DX = 0.0005 ! ! D11 D(2,3,8,9) -0.0251 -DE/DX = 0.0005 ! ! D12 D(4,3,8,7) 0.8269 -DE/DX = -0.0004 ! ! D13 D(4,3,8,9) -179.5471 -DE/DX = -0.0004 ! ! D14 D(3,4,5,6) 0.7247 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.8402 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.5306 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) -0.0955 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0958 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.6758 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5269 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2447 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1673 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8324 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) -179.939 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0607 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.2001 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.8303 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.8001 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.17 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04369261 RMS(Int)= 0.01338186 Iteration 2 RMS(Cart)= 0.00157948 RMS(Int)= 0.01333371 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.01333371 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01333371 Iteration 1 RMS(Cart)= 0.01797649 RMS(Int)= 0.00544964 Iteration 2 RMS(Cart)= 0.00737149 RMS(Int)= 0.00607151 Iteration 3 RMS(Cart)= 0.00301400 RMS(Int)= 0.00662728 Iteration 4 RMS(Cart)= 0.00123135 RMS(Int)= 0.00689147 Iteration 5 RMS(Cart)= 0.00050293 RMS(Int)= 0.00700471 Iteration 6 RMS(Cart)= 0.00020540 RMS(Int)= 0.00705178 Iteration 7 RMS(Cart)= 0.00008388 RMS(Int)= 0.00707114 Iteration 8 RMS(Cart)= 0.00003425 RMS(Int)= 0.00707907 Iteration 9 RMS(Cart)= 0.00001399 RMS(Int)= 0.00708231 Iteration 10 RMS(Cart)= 0.00000571 RMS(Int)= 0.00708364 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00708418 Iteration 12 RMS(Cart)= 0.00000095 RMS(Int)= 0.00708440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015552 0.100432 0.031741 2 8 0 0.040187 -0.349271 1.376998 3 6 0 1.229586 -0.234874 2.043707 4 6 0 1.138650 -0.049392 3.430882 5 6 0 2.294444 0.095196 4.191139 6 6 0 3.552972 0.084063 3.580476 7 6 0 3.636497 -0.069382 2.198310 8 6 0 2.483574 -0.220841 1.421591 9 1 0 2.571316 -0.334626 0.346523 10 1 0 4.606770 -0.069202 1.708092 11 1 0 4.453638 0.203700 4.175686 12 1 0 2.211944 0.229432 5.266716 13 1 0 0.153452 -0.030284 3.886615 14 1 0 0.378934 1.120829 -0.066263 15 1 0 0.536684 -0.564546 -0.647124 16 1 0 -1.071672 0.088765 -0.245840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419527 0.000000 3 C 2.389729 1.368305 0.000000 4 C 3.592880 2.348401 1.402472 0.000000 5 C 4.757804 3.632990 2.419573 1.390955 0.000000 6 C 5.032708 4.169263 2.803837 2.422631 1.398901 7 C 4.249744 3.699505 2.417543 2.785476 2.408228 8 C 2.877591 2.447166 1.399897 2.423936 2.793930 9 H 2.642017 2.732894 2.165785 3.412794 3.878463 10 H 4.919837 4.587128 3.397861 3.872500 3.396970 11 H 6.095622 5.255186 3.890012 3.407042 2.161974 12 H 5.690636 4.492363 3.401234 2.144759 1.087056 13 H 3.860791 2.532343 2.143882 1.085667 2.166178 14 H 1.098377 2.087808 2.648303 3.765183 4.779809 15 H 1.099099 2.095214 2.798101 4.154260 5.189775 16 H 1.092051 2.015368 3.262293 4.292190 5.569341 6 7 8 9 10 6 C 0.000000 7 C 1.393164 0.000000 8 C 2.428449 1.398380 0.000000 9 H 3.405496 2.152691 1.084627 0.000000 10 H 2.154021 1.087080 2.147799 2.463208 0.000000 11 H 1.086180 2.156921 3.412686 4.300630 2.487358 12 H 2.159373 3.396139 3.880917 4.965441 4.299789 13 H 3.415191 3.870854 3.397370 4.297783 4.957774 14 H 4.944502 4.142054 2.905735 2.663697 4.736994 15 H 5.233669 4.236806 2.861484 2.275945 4.728425 16 H 6.002337 5.307140 3.939029 3.715039 6.007288 11 12 13 14 15 11 H 0.000000 12 H 2.493231 0.000000 13 H 4.316238 2.491891 0.000000 14 H 5.953022 5.709218 4.123244 0.000000 15 H 6.260369 6.197612 4.581167 1.789629 0.000000 16 H 7.077581 6.417958 4.311877 1.789318 1.781755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9789462 1.5578530 1.2114329 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1061276305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769312701 A.U. after 12 cycles Convg = 0.6184D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001464635 -0.002616624 -0.001196447 2 8 -0.001806965 -0.000070896 0.000692624 3 6 0.000793967 0.008736046 0.000116455 4 6 0.000301823 -0.004065433 0.000151510 5 6 0.000281485 -0.000552752 0.000494349 6 6 -0.000301263 0.000244771 0.000199870 7 6 -0.000002694 -0.000331479 -0.000504163 8 6 -0.000169461 -0.001424782 0.000305221 9 1 -0.000178955 -0.000065927 -0.000217153 10 1 0.000007948 0.000002227 -0.000005174 11 1 -0.000019045 0.000004102 -0.000027372 12 1 0.000031232 0.000090202 -0.000032117 13 1 0.000002558 0.000098151 -0.000042878 14 1 0.000214538 -0.000390611 0.000276583 15 1 -0.000622759 0.000422016 -0.000098859 16 1 0.000002957 -0.000079012 -0.000112449 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736046 RMS 0.001528134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004705876 RMS 0.000853755 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 4 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00771 0.01781 0.02038 0.02118 0.02135 Eigenvalues --- 0.02142 0.02194 0.02225 0.02544 0.02706 Eigenvalues --- 0.09881 0.10713 0.14616 0.15709 0.15971 Eigenvalues --- 0.15999 0.16000 0.16123 0.16400 0.17098 Eigenvalues --- 0.21709 0.22004 0.23211 0.24073 0.31041 Eigenvalues --- 0.33726 0.34052 0.34905 0.35133 0.35243 Eigenvalues --- 0.35326 0.35464 0.36170 0.39003 0.41618 Eigenvalues --- 0.42105 0.44745 0.46036 0.46705 0.47584 Eigenvalues --- 0.547711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.60159822D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.00390 1.00390 Iteration 1 RMS(Cart)= 0.07124359 RMS(Int)= 0.00455102 Iteration 2 RMS(Cart)= 0.00441506 RMS(Int)= 0.00321802 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00321802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00321802 Iteration 1 RMS(Cart)= 0.04254099 RMS(Int)= 0.01302067 Iteration 2 RMS(Cart)= 0.01765484 RMS(Int)= 0.01449737 Iteration 3 RMS(Cart)= 0.00723877 RMS(Int)= 0.01582586 Iteration 4 RMS(Cart)= 0.00295957 RMS(Int)= 0.01645800 Iteration 5 RMS(Cart)= 0.00120906 RMS(Int)= 0.01672899 Iteration 6 RMS(Cart)= 0.00049380 RMS(Int)= 0.01684166 Iteration 7 RMS(Cart)= 0.00020166 RMS(Int)= 0.01688800 Iteration 8 RMS(Cart)= 0.00008235 RMS(Int)= 0.01690697 Iteration 9 RMS(Cart)= 0.00003363 RMS(Int)= 0.01691473 Iteration 10 RMS(Cart)= 0.00001373 RMS(Int)= 0.01691790 Iteration 11 RMS(Cart)= 0.00000561 RMS(Int)= 0.01691920 Iteration 12 RMS(Cart)= 0.00000229 RMS(Int)= 0.01691972 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.01691994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68252 0.00019 -0.00107 0.00008 0.00454 2.68705 R2 2.07563 -0.00031 -0.00082 -0.00016 0.00464 2.08027 R3 2.07700 -0.00051 -0.00112 0.00005 0.00498 2.08198 R4 2.06368 0.00003 -0.00011 0.00000 0.00049 2.06417 R5 2.58572 0.00109 -0.00020 0.00017 0.00003 2.58575 R6 2.65029 -0.00022 -0.00047 -0.00010 0.00118 2.65147 R7 2.64542 -0.00047 -0.00041 0.00007 0.00001 2.64543 R8 2.62852 0.00027 -0.00025 0.00010 0.00052 2.62905 R9 2.05161 -0.00002 0.00001 -0.00002 0.00006 2.05168 R10 2.64354 -0.00003 0.00043 -0.00012 0.00006 2.64360 R11 2.05424 -0.00002 -0.00015 0.00000 0.00072 2.05496 R12 2.63270 0.00038 0.00013 0.00007 0.00069 2.63339 R13 2.05258 -0.00003 -0.00010 0.00000 0.00047 2.05305 R14 2.64255 -0.00027 -0.00002 -0.00006 0.00058 2.64313 R15 2.05428 0.00001 0.00001 -0.00002 0.00001 2.05430 R16 2.04965 0.00021 -0.00006 -0.00002 0.00036 2.05000 A1 1.94417 -0.00058 -0.00028 0.00005 0.00112 1.94529 A2 1.95405 0.00077 -0.00007 -0.00004 0.00048 1.95453 A3 1.84988 0.00007 0.00055 -0.00018 -0.00177 1.84811 A4 1.90340 -0.00009 -0.00024 0.00020 0.00016 1.90355 A5 1.91196 0.00023 0.00004 0.00006 -0.00049 1.91147 A6 1.89911 -0.00040 0.00003 -0.00010 0.00043 1.89954 A7 2.05941 -0.00089 0.00036 -0.00008 -0.00130 2.05812 A8 2.02265 0.00121 -0.00005 0.00004 -0.00026 2.02239 A9 2.16875 -0.00139 -0.00013 -0.00003 -0.00011 2.16864 A10 2.09014 0.00033 0.00180 -0.00002 -0.00016 2.08998 A11 2.09495 -0.00007 -0.00072 0.00001 0.00038 2.09532 A12 2.06731 0.00001 0.00030 0.00006 0.00002 2.06733 A13 2.12090 0.00006 0.00043 -0.00007 -0.00037 2.12053 A14 2.10381 -0.00024 0.00002 0.00000 -0.00023 2.10358 A15 2.08354 0.00015 -0.00011 0.00002 0.00029 2.08383 A16 2.09576 0.00009 0.00013 -0.00002 -0.00006 2.09570 A17 2.08048 0.00015 0.00034 0.00001 0.00003 2.08051 A18 2.10123 -0.00006 -0.00009 -0.00001 -0.00027 2.10097 A19 2.10143 -0.00008 -0.00020 -0.00001 0.00024 2.10167 A20 2.11012 -0.00015 -0.00007 -0.00002 0.00026 2.11038 A21 2.09542 0.00008 0.00013 -0.00006 -0.00017 2.09525 A22 2.07764 0.00007 -0.00005 0.00008 -0.00011 2.07753 A23 2.08608 0.00004 -0.00071 0.00001 -0.00006 2.08603 A24 2.10819 -0.00022 0.00056 -0.00010 -0.00006 2.10812 A25 2.08888 0.00018 0.00016 0.00009 0.00016 2.08903 D1 -0.88978 0.00030 -0.00054 0.00044 -0.00102 -0.89080 D2 1.24676 0.00032 -0.00111 0.00070 0.00035 1.24710 D3 -2.96816 0.00030 -0.00077 0.00045 0.00004 -2.96812 D4 2.61800 0.00471 0.17521 0.00000 0.00000 2.61800 D5 -0.46158 0.00196 0.12099 0.00026 0.00931 -0.45227 D6 -3.12658 -0.00148 6.28141 -0.00005 0.01569 -3.11089 D7 0.02311 -0.00158 -0.02987 -0.00025 0.00825 0.03137 D8 -0.04403 0.00107 0.02535 -0.00029 0.00683 -0.03720 D9 3.10567 0.00097 0.02174 -0.00049 -0.00060 3.10507 D10 3.11698 0.00174 -6.27713 0.00011 -0.01438 3.10261 D11 -0.03398 0.00177 0.03283 0.00072 -0.00252 -0.03650 D12 0.03966 -0.00113 -0.02564 0.00037 -0.00473 0.03493 D13 -3.11130 -0.00111 -0.02336 0.00098 0.00713 -3.10417 D14 0.02230 -0.00032 -0.00974 0.00003 -0.00380 0.01850 D15 -3.13202 -0.00031 -0.00636 -0.00045 -0.00419 -3.13621 D16 -3.12765 -0.00022 -0.00601 0.00024 0.00387 -3.12378 D17 0.00121 -0.00021 -0.00264 -0.00024 0.00348 0.00469 D18 0.00368 -0.00036 -0.00547 0.00016 -0.00134 0.00234 D19 3.13456 0.00000 0.00144 0.00003 -0.00020 3.13436 D20 -3.12509 -0.00037 -0.00887 0.00064 -0.00095 -3.12604 D21 0.00579 0.00000 -0.00196 0.00051 0.00019 0.00598 D22 -0.00792 0.00029 0.00506 -0.00008 0.00347 -0.00446 D23 3.13002 0.00046 0.00872 -0.00009 -0.00115 3.12887 D24 -3.13880 -0.00008 -0.00185 0.00005 0.00233 -3.13647 D25 -0.00086 0.00009 0.00181 0.00004 -0.00229 -0.00315 D26 -0.01382 0.00047 0.01054 -0.00019 -0.00043 -0.01426 D27 3.13704 0.00044 -6.29940 -0.00079 -0.01216 3.12488 D28 3.13139 0.00030 0.00691 -0.00018 0.00413 3.13552 D29 -0.00094 0.00027 0.00465 -0.00078 -0.00759 -0.00853 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.022564 0.001800 NO RMS Displacement 0.006698 0.001200 NO Predicted change in Energy=-7.754983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012846 0.103521 0.031361 2 8 0 0.037549 -0.348136 1.378709 3 6 0 1.227947 -0.243870 2.045330 4 6 0 1.138308 -0.057834 3.433147 5 6 0 2.294436 0.095705 4.191647 6 6 0 3.552199 0.088567 3.579277 7 6 0 3.634771 -0.071580 2.197446 8 6 0 2.481402 -0.229538 1.422133 9 1 0 2.567786 -0.337102 0.346125 10 1 0 4.604391 -0.067320 1.705940 11 1 0 4.453088 0.215383 4.173112 12 1 0 2.212736 0.234195 5.267131 13 1 0 0.153519 -0.038372 3.889830 14 1 0 0.390443 1.123094 -0.066921 15 1 0 0.535138 -0.567416 -0.649357 16 1 0 -1.069444 0.100705 -0.245661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421928 0.000000 3 C 2.390883 1.368321 0.000000 4 C 3.594905 2.348758 1.403097 0.000000 5 C 4.757268 3.633615 2.420617 1.391233 0.000000 6 C 5.029660 4.169650 2.804578 2.422738 1.398933 7 C 4.245903 3.699570 2.417773 2.785583 2.408592 8 C 2.875143 2.447114 1.399904 2.424368 2.794807 9 H 2.636833 2.732847 2.165909 3.413372 3.879443 10 H 4.914497 4.587154 3.398049 3.872605 3.397235 11 H 6.091895 5.255780 3.891003 3.407339 2.162046 12 H 5.690657 4.493370 3.402698 2.145501 1.087437 13 H 3.864660 2.532812 2.144482 1.085701 2.166240 14 H 1.100831 2.092582 2.651718 3.768868 4.776622 15 H 1.101735 2.099697 2.801072 4.158164 5.193282 16 H 1.092313 2.016300 3.262725 4.293358 5.568250 6 7 8 9 10 6 C 0.000000 7 C 1.393529 0.000000 8 C 2.429212 1.398685 0.000000 9 H 3.406396 2.153218 1.084816 0.000000 10 H 2.154252 1.087088 2.148010 2.463664 0.000000 11 H 1.086426 2.157602 3.413705 4.301794 2.487921 12 H 2.159680 3.396858 3.882169 4.966763 4.300350 13 H 3.415198 3.870966 3.397810 4.298345 4.957870 14 H 4.935758 4.132828 2.901552 2.653978 4.724138 15 H 5.235868 4.237672 2.862372 2.275014 4.728249 16 H 5.999157 5.303592 3.936890 3.710974 6.002448 11 12 13 14 15 11 H 0.000000 12 H 2.493273 0.000000 13 H 4.316356 2.492312 0.000000 14 H 5.941961 5.706400 4.130498 0.000000 15 H 6.262532 6.201753 4.585819 1.793876 0.000000 16 H 7.073687 6.417273 4.314773 1.791228 1.784388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9687333 1.5584627 1.2118150 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0191620440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769235208 A.U. after 10 cycles Convg = 0.6393D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002257169 -0.002711159 -0.001104291 2 8 -0.001635887 0.000048438 -0.000902792 3 6 0.000854692 0.009416913 0.000500396 4 6 0.000465048 -0.003815204 -0.000054686 5 6 0.000071103 -0.000815486 0.000469696 6 6 -0.000177467 -0.000059180 0.000001928 7 6 -0.000136272 -0.000211609 -0.000323586 8 6 -0.000017680 -0.000931067 0.000387997 9 1 -0.000129418 -0.000358320 -0.000016451 10 1 0.000005788 -0.000059116 0.000006165 11 1 -0.000135499 -0.000008673 -0.000163468 12 1 0.000012625 0.000043622 -0.000299140 13 1 0.000011520 0.000060855 -0.000073629 14 1 -0.000254236 -0.001927545 0.000622573 15 1 -0.001436133 0.001443190 0.001067534 16 1 0.000244646 -0.000115658 -0.000118243 ------------------------------------------------------------------- Cartesian Forces: Max 0.009416913 RMS 0.001667949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004868752 RMS 0.000983616 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 4 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 7.75D-05 DEPred=-7.75D-05 R=-9.99D-01 Trust test=-9.99D-01 RLast= 3.35D-02 DXMaxT set to 1.06D-01 ITU= -1 0 Eigenvalues --- 0.00772 0.01780 0.02046 0.02118 0.02135 Eigenvalues --- 0.02142 0.02194 0.02229 0.02554 0.02670 Eigenvalues --- 0.09876 0.10720 0.14616 0.15710 0.15965 Eigenvalues --- 0.15999 0.16001 0.16120 0.16395 0.17093 Eigenvalues --- 0.21711 0.22003 0.23199 0.24043 0.30971 Eigenvalues --- 0.33702 0.34077 0.34894 0.35138 0.35247 Eigenvalues --- 0.35325 0.35503 0.36205 0.38994 0.41626 Eigenvalues --- 0.42108 0.44766 0.46038 0.46733 0.47664 Eigenvalues --- 0.547291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.41309580D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.95614 1.95614 Iteration 1 RMS(Cart)= 0.01229610 RMS(Int)= 0.00026342 Iteration 2 RMS(Cart)= 0.00037984 RMS(Int)= 0.00013696 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013696 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68705 -0.00152 -0.00888 0.00619 -0.00269 2.68437 R2 2.08027 -0.00193 -0.00907 0.00270 -0.00637 2.07390 R3 2.08198 -0.00226 -0.00975 0.00367 -0.00608 2.07590 R4 2.06417 -0.00021 -0.00097 0.00093 -0.00004 2.06413 R5 2.58575 0.00118 -0.00006 0.00322 0.00315 2.58891 R6 2.65147 -0.00069 -0.00231 -0.00097 -0.00321 2.64826 R7 2.64543 -0.00046 -0.00002 -0.00075 -0.00071 2.64472 R8 2.62905 -0.00006 -0.00103 0.00214 0.00112 2.63017 R9 2.05168 -0.00004 -0.00013 -0.00012 -0.00025 2.05143 R10 2.64360 -0.00004 -0.00012 -0.00072 -0.00090 2.64270 R11 2.05496 -0.00029 -0.00141 0.00055 -0.00086 2.05410 R12 2.63339 -0.00005 -0.00135 0.00219 0.00077 2.63416 R13 2.05305 -0.00020 -0.00091 0.00039 -0.00052 2.05253 R14 2.64313 -0.00053 -0.00113 -0.00066 -0.00180 2.64133 R15 2.05430 0.00000 -0.00003 -0.00006 -0.00009 2.05421 R16 2.05000 0.00004 -0.00070 0.00101 0.00031 2.05031 A1 1.94529 -0.00091 -0.00219 -0.00056 -0.00275 1.94254 A2 1.95453 0.00062 -0.00094 0.00188 0.00094 1.95547 A3 1.84811 0.00028 0.00346 0.00054 0.00400 1.85211 A4 1.90355 0.00001 -0.00031 -0.00003 -0.00034 1.90322 A5 1.91147 0.00039 0.00096 0.00063 0.00159 1.91306 A6 1.89954 -0.00036 -0.00083 -0.00252 -0.00335 1.89619 A7 2.05812 -0.00061 0.00254 -0.00513 -0.00259 2.05553 A8 2.02239 0.00111 0.00050 0.00649 0.00633 2.02872 A9 2.16864 -0.00123 0.00022 -0.00615 -0.00661 2.16203 A10 2.08998 0.00030 0.00032 0.00246 0.00243 2.09241 A11 2.09532 -0.00012 -0.00073 -0.00077 -0.00134 2.09398 A12 2.06733 0.00001 -0.00004 0.00079 0.00069 2.06802 A13 2.12053 0.00012 0.00072 -0.00001 0.00064 2.12117 A14 2.10358 -0.00015 0.00046 -0.00098 -0.00051 2.10307 A15 2.08383 0.00007 -0.00057 0.00098 0.00040 2.08424 A16 2.09570 0.00009 0.00012 -0.00001 0.00010 2.09580 A17 2.08051 0.00013 -0.00006 0.00138 0.00125 2.08176 A18 2.10097 0.00000 0.00052 -0.00068 -0.00014 2.10083 A19 2.10167 -0.00012 -0.00048 -0.00063 -0.00108 2.10059 A20 2.11038 -0.00023 -0.00051 -0.00088 -0.00140 2.10899 A21 2.09525 0.00012 0.00033 -0.00032 0.00001 2.09525 A22 2.07753 0.00011 0.00022 0.00120 0.00142 2.07895 A23 2.08603 0.00010 0.00011 -0.00035 -0.00008 2.08595 A24 2.10812 -0.00021 0.00013 -0.00256 -0.00248 2.10565 A25 2.08903 0.00011 -0.00031 0.00289 0.00254 2.09157 D1 -0.89080 0.00043 0.00200 0.05213 0.05413 -0.83667 D2 1.24710 0.00022 -0.00068 0.05305 0.05237 1.29947 D3 -2.96812 0.00029 -0.00007 0.05135 0.05129 -2.91684 D4 2.61800 0.00487 0.00000 0.00000 0.00000 2.61799 D5 -0.45227 0.00182 -0.01820 -0.04597 -0.06411 -0.51639 D6 -3.11089 -0.00190 -0.03069 -0.01675 -0.04768 3.12461 D7 0.03137 -0.00180 -0.01615 -0.02665 -0.04300 -0.01163 D8 -0.03720 0.00094 -0.01336 0.02662 0.01330 -0.02389 D9 3.10507 0.00103 0.00118 0.01673 0.01799 3.12305 D10 3.10261 0.00213 0.02812 0.02080 0.04871 -3.13186 D11 -0.03650 0.00188 0.00493 0.03456 0.03934 0.00284 D12 0.03493 -0.00106 0.00925 -0.02697 -0.01774 0.01719 D13 -3.10417 -0.00131 -0.01394 -0.01322 -0.02711 -3.13129 D14 0.01850 -0.00024 0.00742 -0.00936 -0.00197 0.01653 D15 -3.13621 -0.00021 0.00819 -0.01085 -0.00266 -3.13887 D16 -3.12378 -0.00033 -0.00757 0.00085 -0.00680 -3.13058 D17 0.00469 -0.00031 -0.00681 -0.00064 -0.00749 -0.00280 D18 0.00234 -0.00034 0.00263 -0.00746 -0.00482 -0.00248 D19 3.13436 0.00001 0.00039 0.00080 0.00121 3.13557 D20 -3.12604 -0.00037 0.00186 -0.00597 -0.00413 -3.13017 D21 0.00598 -0.00002 -0.00038 0.00230 0.00190 0.00788 D22 -0.00446 0.00021 -0.00678 0.00698 0.00022 -0.00424 D23 3.12887 0.00053 0.00225 0.00660 0.00882 3.13769 D24 -3.13647 -0.00014 -0.00455 -0.00129 -0.00581 3.14090 D25 -0.00315 0.00017 0.00448 -0.00166 0.00279 -0.00036 D26 -0.01426 0.00050 0.00085 0.01030 0.01110 -0.00316 D27 3.12488 0.00075 0.02378 -0.00332 0.02039 -3.13792 D28 3.13552 0.00018 -0.00809 0.01068 0.00258 3.13810 D29 -0.00853 0.00043 0.01484 -0.00294 0.01187 0.00334 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.054238 0.001800 NO RMS Displacement 0.012407 0.001200 NO Predicted change in Energy=-2.349088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016849 0.095599 0.029371 2 8 0 0.046419 -0.366068 1.371273 3 6 0 1.230787 -0.215169 2.043118 4 6 0 1.138432 -0.045341 3.431119 5 6 0 2.294734 0.094676 4.193055 6 6 0 3.552586 0.087185 3.581963 7 6 0 3.637660 -0.065248 2.199001 8 6 0 2.485160 -0.214846 1.422455 9 1 0 2.570380 -0.335783 0.347610 10 1 0 4.608762 -0.069223 1.710533 11 1 0 4.453310 0.202210 4.177945 12 1 0 2.212639 0.223348 5.269268 13 1 0 0.153179 -0.031772 3.886699 14 1 0 0.392615 1.109609 -0.063073 15 1 0 0.517099 -0.570983 -0.661508 16 1 0 -1.075493 0.101805 -0.239581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420507 0.000000 3 C 2.389215 1.369990 0.000000 4 C 3.595334 2.353365 1.401399 0.000000 5 C 4.762319 3.637260 2.418722 1.391828 0.000000 6 C 5.036054 4.169628 2.801823 2.422490 1.398458 7 C 4.253069 3.697653 2.416571 2.786513 2.409415 8 C 2.880470 2.443961 1.399527 2.424282 2.794332 9 H 2.642180 2.723817 2.164210 3.412163 3.879269 10 H 4.924403 4.584560 3.397445 3.873523 3.397721 11 H 6.099536 5.255572 3.887974 3.406970 2.161306 12 H 5.695916 4.498254 3.400644 2.145905 1.086982 13 H 3.863173 2.539787 2.143283 1.085569 2.167048 14 H 1.097461 2.086820 2.625568 3.754934 4.771034 15 H 1.098520 2.096599 2.819744 4.172764 5.212473 16 H 1.092292 2.018029 3.260386 4.289191 5.568370 6 7 8 9 10 6 C 0.000000 7 C 1.393936 0.000000 8 C 2.427776 1.397734 0.000000 9 H 3.406563 2.154048 1.084979 0.000000 10 H 2.154581 1.087040 2.147995 2.466499 0.000000 11 H 1.086153 2.157090 3.411784 4.301898 2.487159 12 H 2.158934 3.397134 3.881270 4.966218 4.300186 13 H 3.415111 3.871828 3.397668 4.296560 4.958762 14 H 4.931233 4.126449 2.887857 2.645841 4.723476 15 H 5.258747 4.263354 2.888426 2.299914 4.756054 16 H 6.001960 5.309275 3.942192 3.718691 6.011901 11 12 13 14 15 11 H 0.000000 12 H 2.492396 0.000000 13 H 4.316329 2.493584 0.000000 14 H 5.941283 5.703666 4.118346 0.000000 15 H 6.285849 6.219319 4.594494 1.788298 0.000000 16 H 7.077590 6.416698 4.307396 1.789458 1.779611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9842169 1.5558620 1.2104748 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0387784144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769471586 A.U. after 12 cycles Convg = 0.3921D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000959957 -0.002479027 -0.000847695 2 8 -0.001266707 0.002238995 0.001333230 3 6 0.000166411 0.002586600 -0.000588335 4 6 0.000134714 -0.002461581 0.000202580 5 6 -0.000040553 0.000025891 -0.000028026 6 6 -0.000021556 -0.000079981 -0.000002948 7 6 0.000037635 -0.000011875 -0.000107757 8 6 0.000064823 0.000132823 -0.000011243 9 1 -0.000027555 -0.000035038 -0.000015052 10 1 0.000022139 -0.000035404 -0.000013282 11 1 0.000008844 0.000064967 -0.000007661 12 1 -0.000021887 -0.000052483 -0.000002856 13 1 -0.000045967 -0.000004473 0.000023954 14 1 0.000063506 0.000080711 -0.000000690 15 1 -0.000040913 0.000042378 -0.000035627 16 1 0.000007109 -0.000012502 0.000101407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586600 RMS 0.000783276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003651350 RMS 0.000571811 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 4 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-04 DEPred=-2.35D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.7838D-01 4.5735D-01 Trust test= 1.01D+00 RLast= 1.52D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 Eigenvalues --- 0.00747 0.01793 0.02045 0.02114 0.02137 Eigenvalues --- 0.02141 0.02205 0.02233 0.02566 0.02718 Eigenvalues --- 0.09882 0.10707 0.14620 0.15714 0.15960 Eigenvalues --- 0.15998 0.16001 0.16121 0.16412 0.17007 Eigenvalues --- 0.21718 0.21988 0.23218 0.24074 0.30745 Eigenvalues --- 0.33699 0.34061 0.34895 0.35138 0.35247 Eigenvalues --- 0.35327 0.35490 0.36195 0.39008 0.41617 Eigenvalues --- 0.42090 0.44751 0.46051 0.46734 0.47644 Eigenvalues --- 0.547951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.42354784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01541 0.00290 -0.01831 Iteration 1 RMS(Cart)= 0.00218679 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68437 -0.00007 0.00004 0.00001 0.00005 2.68442 R2 2.07390 0.00010 -0.00001 0.00026 0.00024 2.07414 R3 2.07590 -0.00003 0.00000 -0.00006 -0.00006 2.07584 R4 2.06413 -0.00003 0.00001 -0.00008 -0.00007 2.06406 R5 2.58891 -0.00002 0.00005 0.00010 0.00015 2.58905 R6 2.64826 -0.00016 -0.00003 -0.00046 -0.00049 2.64777 R7 2.64472 0.00006 -0.00001 0.00026 0.00025 2.64497 R8 2.63017 -0.00004 0.00003 0.00000 0.00002 2.63020 R9 2.05143 0.00005 0.00000 0.00013 0.00013 2.05155 R10 2.64270 0.00009 -0.00001 0.00008 0.00007 2.64277 R11 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05407 R12 2.63416 0.00004 0.00002 0.00014 0.00017 2.63432 R13 2.05253 0.00001 0.00000 0.00003 0.00003 2.05256 R14 2.64133 -0.00007 -0.00002 -0.00021 -0.00023 2.64111 R15 2.05421 0.00003 0.00000 0.00006 0.00006 2.05427 R16 2.05031 0.00002 0.00001 0.00000 0.00001 2.05032 A1 1.94254 -0.00002 -0.00002 -0.00015 -0.00017 1.94238 A2 1.95547 0.00014 0.00002 0.00089 0.00091 1.95638 A3 1.85211 -0.00016 0.00003 -0.00091 -0.00088 1.85123 A4 1.90322 -0.00002 0.00000 -0.00002 -0.00002 1.90320 A5 1.91306 0.00004 0.00002 -0.00006 -0.00004 1.91301 A6 1.89619 0.00002 -0.00004 0.00022 0.00018 1.89637 A7 2.05553 -0.00034 -0.00006 -0.00084 -0.00090 2.05463 A8 2.02872 0.00009 0.00009 0.00029 0.00037 2.02909 A9 2.16203 -0.00020 -0.00010 -0.00059 -0.00070 2.16133 A10 2.09241 0.00011 0.00003 0.00030 0.00033 2.09274 A11 2.09398 -0.00008 -0.00001 -0.00038 -0.00040 2.09359 A12 2.06802 0.00004 0.00001 0.00025 0.00026 2.06828 A13 2.12117 0.00004 0.00000 0.00013 0.00013 2.12130 A14 2.10307 0.00003 -0.00001 0.00017 0.00016 2.10323 A15 2.08424 -0.00004 0.00001 -0.00026 -0.00025 2.08398 A16 2.09580 0.00001 0.00000 0.00010 0.00010 2.09590 A17 2.08176 0.00004 0.00002 0.00018 0.00020 2.08196 A18 2.10083 -0.00001 -0.00001 -0.00002 -0.00003 2.10080 A19 2.10059 -0.00002 -0.00001 -0.00016 -0.00017 2.10042 A20 2.10899 -0.00010 -0.00002 -0.00043 -0.00045 2.10854 A21 2.09525 0.00006 0.00000 0.00018 0.00018 2.09543 A22 2.07895 0.00005 0.00002 0.00025 0.00027 2.07922 A23 2.08595 0.00002 0.00000 0.00014 0.00014 2.08609 A24 2.10565 -0.00004 -0.00004 -0.00030 -0.00034 2.10530 A25 2.09157 0.00002 0.00004 0.00015 0.00020 2.09177 D1 -0.83667 0.00000 0.00082 0.00409 0.00490 -0.83177 D2 1.29947 0.00006 0.00081 0.00460 0.00541 1.30488 D3 -2.91684 0.00006 0.00079 0.00479 0.00558 -2.91125 D4 2.61799 0.00365 0.00000 0.00000 0.00000 2.61799 D5 -0.51639 0.00255 -0.00082 0.00133 0.00051 -0.51587 D6 3.12461 -0.00057 -0.00045 -0.00015 -0.00060 3.12401 D7 -0.01163 -0.00061 -0.00051 0.00125 0.00073 -0.01090 D8 -0.02389 0.00049 0.00033 -0.00142 -0.00109 -0.02499 D9 3.12305 0.00044 0.00027 -0.00003 0.00024 3.12329 D10 -3.13186 0.00064 0.00049 -0.00012 0.00037 -3.13150 D11 0.00284 0.00068 0.00056 -0.00175 -0.00120 0.00164 D12 0.01719 -0.00049 -0.00036 0.00126 0.00090 0.01809 D13 -3.13129 -0.00046 -0.00029 -0.00038 -0.00067 -3.13196 D14 0.01653 -0.00018 -0.00010 0.00090 0.00080 0.01733 D15 -3.13887 -0.00010 -0.00012 0.00177 0.00165 -3.13721 D16 -3.13058 -0.00013 -0.00003 -0.00054 -0.00058 -3.13116 D17 -0.00280 -0.00006 -0.00005 0.00033 0.00028 -0.00252 D18 -0.00248 -0.00011 -0.00010 -0.00020 -0.00030 -0.00277 D19 3.13557 0.00001 0.00002 -0.00111 -0.00109 3.13448 D20 -3.13017 -0.00019 -0.00008 -0.00108 -0.00116 -3.13132 D21 0.00788 -0.00007 0.00003 -0.00199 -0.00196 0.00593 D22 -0.00424 0.00010 0.00007 0.00003 0.00009 -0.00414 D23 3.13769 0.00019 0.00011 0.00047 0.00058 3.13827 D24 3.14090 -0.00002 -0.00005 0.00094 0.00089 -3.14139 D25 -0.00036 0.00007 0.00000 0.00138 0.00138 0.00102 D26 -0.00316 0.00020 0.00016 -0.00056 -0.00039 -0.00355 D27 -3.13792 0.00017 0.00009 0.00107 0.00116 -3.13676 D28 3.13810 0.00012 0.00012 -0.00099 -0.00087 3.13722 D29 0.00334 0.00009 0.00004 0.00063 0.00068 0.00402 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010904 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-1.113997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015582 0.094932 0.029437 2 8 0 0.046209 -0.366922 1.371372 3 6 0 1.230316 -0.215311 2.043676 4 6 0 1.137892 -0.045358 3.431395 5 6 0 2.294469 0.094563 4.192952 6 6 0 3.552211 0.087768 3.581540 7 6 0 3.637297 -0.064235 2.198442 8 6 0 2.484568 -0.213949 1.422473 9 1 0 2.569155 -0.335662 0.347662 10 1 0 4.608350 -0.068207 1.709809 11 1 0 4.452987 0.203747 4.177288 12 1 0 2.212530 0.221809 5.269334 13 1 0 0.152722 -0.032847 3.887340 14 1 0 0.398385 1.107244 -0.063081 15 1 0 0.514451 -0.573697 -0.662431 16 1 0 -1.074540 0.106125 -0.237959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420534 0.000000 3 C 2.388655 1.370068 0.000000 4 C 3.594927 2.353480 1.401139 0.000000 5 C 4.761428 3.637163 2.418229 1.391840 0.000000 6 C 5.034544 4.169369 2.801443 2.422644 1.398494 7 C 4.251287 3.697509 2.416678 2.787033 2.409663 8 C 2.878664 2.443687 1.399659 2.424402 2.794079 9 H 2.639611 2.722906 2.164125 3.412066 3.879021 10 H 4.922501 4.584419 3.397679 3.874075 3.398020 11 H 6.097919 5.255332 3.887611 3.407090 2.161334 12 H 5.695358 4.498184 3.400101 2.145750 1.086970 13 H 3.863686 2.540285 2.143268 1.085635 2.167190 14 H 1.097590 2.086827 2.622915 3.753228 4.768069 15 H 1.098490 2.097226 2.822041 4.174593 5.214382 16 H 1.092253 2.017374 3.259070 4.287419 5.566267 6 7 8 9 10 6 C 0.000000 7 C 1.394024 0.000000 8 C 2.427440 1.397614 0.000000 9 H 3.406414 2.154063 1.084983 0.000000 10 H 2.154793 1.087071 2.148081 2.466839 0.000000 11 H 1.086169 2.157080 3.411473 4.301839 2.487277 12 H 2.159019 3.397375 3.881009 4.965965 4.300497 13 H 3.415346 3.872418 3.397923 4.296530 4.959387 14 H 4.926379 4.120364 2.881767 2.638737 4.716846 15 H 5.260876 4.265714 2.890952 2.301903 4.758472 16 H 5.999645 5.307210 3.940398 3.716805 6.009944 11 12 13 14 15 11 H 0.000000 12 H 2.492496 0.000000 13 H 4.316518 2.493505 0.000000 14 H 5.936062 5.701733 4.118978 0.000000 15 H 6.288033 6.221104 4.596061 1.788367 0.000000 16 H 7.075132 6.414709 4.306225 1.789505 1.779670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9826697 1.5565676 1.2107970 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0575306252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.769472774 A.U. after 8 cycles Convg = 0.3170D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754129 -0.002292457 -0.000805357 2 8 -0.001070629 0.002264120 0.001318019 3 6 0.000182140 0.002597716 -0.000842904 4 6 0.000140572 -0.002562898 0.000325675 5 6 0.000006155 0.000012773 -0.000001340 6 6 -0.000003768 -0.000019014 0.000004903 7 6 0.000009506 0.000006163 -0.000001796 8 6 -0.000011759 0.000004027 -0.000002878 9 1 -0.000013971 -0.000007920 -0.000011222 10 1 -0.000003671 -0.000007650 -0.000000970 11 1 -0.000003875 0.000012979 0.000006336 12 1 0.000005516 0.000007641 0.000001942 13 1 -0.000001209 0.000010593 0.000002529 14 1 0.000018338 -0.000004918 -0.000009389 15 1 0.000001599 -0.000018222 0.000030299 16 1 -0.000009073 -0.000002932 -0.000013846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597716 RMS 0.000772876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003635312 RMS 0.000565222 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 4 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-06 DEPred=-1.11D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 3.0000D-01 3.1508D-02 Trust test= 1.07D+00 RLast= 1.05D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00663 0.01787 0.02049 0.02118 0.02133 Eigenvalues --- 0.02142 0.02196 0.02215 0.02592 0.02714 Eigenvalues --- 0.09920 0.10823 0.14675 0.15753 0.15951 Eigenvalues --- 0.15997 0.16022 0.16121 0.16409 0.18322 Eigenvalues --- 0.21590 0.21987 0.23196 0.24051 0.30154 Eigenvalues --- 0.33712 0.33993 0.34895 0.35144 0.35246 Eigenvalues --- 0.35334 0.35459 0.36169 0.39009 0.41470 Eigenvalues --- 0.42087 0.44612 0.46053 0.46724 0.47628 Eigenvalues --- 0.545901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.39060528D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06465 -0.06235 0.00671 -0.00900 Iteration 1 RMS(Cart)= 0.00067511 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68442 -0.00003 0.00004 -0.00008 -0.00004 2.68438 R2 2.07414 0.00001 0.00004 -0.00003 0.00001 2.07416 R3 2.07584 -0.00001 0.00003 -0.00005 -0.00002 2.07583 R4 2.06406 0.00001 0.00000 0.00004 0.00004 2.06410 R5 2.58905 0.00001 0.00002 0.00006 0.00008 2.58913 R6 2.64777 0.00001 -0.00003 0.00000 -0.00003 2.64774 R7 2.64497 -0.00002 0.00001 -0.00002 -0.00001 2.64496 R8 2.63020 0.00001 0.00001 0.00003 0.00004 2.63023 R9 2.05155 0.00000 0.00001 0.00000 0.00001 2.05156 R10 2.64277 0.00000 0.00000 -0.00003 -0.00003 2.64274 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63432 0.00001 0.00002 0.00003 0.00005 2.63437 R13 2.05256 0.00000 0.00001 0.00000 0.00001 2.05257 R14 2.64111 0.00001 -0.00001 0.00001 -0.00001 2.64110 R15 2.05427 0.00000 0.00000 -0.00001 -0.00001 2.05426 R16 2.05032 0.00001 0.00000 0.00003 0.00003 2.05035 A1 1.94238 0.00001 -0.00001 0.00009 0.00008 1.94245 A2 1.95638 -0.00006 0.00007 -0.00043 -0.00036 1.95602 A3 1.85123 0.00003 -0.00006 0.00025 0.00019 1.85141 A4 1.90320 0.00001 0.00000 -0.00001 -0.00002 1.90318 A5 1.91301 0.00001 0.00000 0.00010 0.00010 1.91311 A6 1.89637 0.00001 0.00001 0.00002 0.00002 1.89639 A7 2.05463 -0.00004 -0.00008 -0.00006 -0.00013 2.05449 A8 2.02909 0.00004 0.00004 0.00013 0.00017 2.02926 A9 2.16133 -0.00005 -0.00006 -0.00017 -0.00023 2.16109 A10 2.09274 0.00002 0.00003 0.00004 0.00006 2.09280 A11 2.09359 -0.00001 -0.00003 -0.00003 -0.00006 2.09353 A12 2.06828 0.00001 0.00002 0.00005 0.00006 2.06834 A13 2.12130 0.00000 0.00001 -0.00001 0.00000 2.12130 A14 2.10323 0.00000 0.00001 0.00001 0.00001 2.10325 A15 2.08398 0.00000 -0.00001 0.00004 0.00003 2.08401 A16 2.09590 0.00000 0.00001 -0.00005 -0.00004 2.09585 A17 2.08196 0.00000 0.00002 0.00002 0.00003 2.08199 A18 2.10080 -0.00001 0.00000 -0.00007 -0.00007 2.10073 A19 2.10042 0.00001 -0.00001 0.00005 0.00004 2.10046 A20 2.10854 0.00000 -0.00003 -0.00002 -0.00005 2.10849 A21 2.09543 0.00001 0.00001 0.00002 0.00003 2.09545 A22 2.07922 0.00000 0.00002 0.00000 0.00002 2.07924 A23 2.08609 0.00000 0.00001 -0.00001 0.00000 2.08609 A24 2.10530 -0.00001 -0.00003 -0.00011 -0.00014 2.10517 A25 2.09177 0.00001 0.00002 0.00012 0.00014 2.09190 D1 -0.83177 0.00003 0.00043 0.00117 0.00160 -0.83017 D2 1.30488 0.00000 0.00047 0.00091 0.00138 1.30626 D3 -2.91125 -0.00001 0.00048 0.00085 0.00133 -2.90992 D4 2.61799 0.00364 0.00000 0.00000 0.00000 2.61799 D5 -0.51587 0.00252 -0.00003 0.00024 0.00020 -0.51567 D6 3.12401 -0.00055 -0.00001 0.00027 0.00026 3.12427 D7 -0.01090 -0.00063 0.00002 0.00009 0.00011 -0.01079 D8 -0.02499 0.00052 0.00002 0.00005 0.00007 -0.02492 D9 3.12329 0.00044 0.00005 -0.00014 -0.00009 3.12320 D10 -3.13150 0.00063 0.00001 -0.00027 -0.00026 -3.13176 D11 0.00164 0.00069 -0.00001 -0.00026 -0.00027 0.00137 D12 0.01809 -0.00053 -0.00003 -0.00003 -0.00005 0.01803 D13 -3.13196 -0.00046 -0.00004 -0.00002 -0.00006 -3.13201 D14 0.01733 -0.00020 0.00001 -0.00008 -0.00007 0.01726 D15 -3.13721 -0.00014 0.00006 -0.00014 -0.00008 -3.13729 D16 -3.13116 -0.00012 -0.00002 0.00011 0.00009 -3.13107 D17 -0.00252 -0.00006 0.00003 0.00005 0.00008 -0.00243 D18 -0.00277 -0.00011 -0.00004 0.00010 0.00006 -0.00271 D19 3.13448 0.00003 -0.00007 -0.00024 -0.00031 3.13417 D20 -3.13132 -0.00017 -0.00009 0.00016 0.00007 -3.13126 D21 0.00593 -0.00003 -0.00012 -0.00018 -0.00030 0.00563 D22 -0.00414 0.00010 0.00004 -0.00009 -0.00005 -0.00419 D23 3.13827 0.00018 0.00005 -0.00005 0.00000 3.13827 D24 -3.14139 -0.00003 0.00007 0.00025 0.00032 -3.14107 D25 0.00102 0.00004 0.00007 0.00029 0.00036 0.00139 D26 -0.00355 0.00022 0.00000 0.00005 0.00005 -0.00351 D27 -3.13676 0.00015 0.00001 0.00004 0.00005 -3.13671 D28 3.13722 0.00014 -0.00001 0.00002 0.00000 3.13723 D29 0.00402 0.00008 0.00000 0.00001 0.00001 0.00403 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-6.162790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015322 0.094935 0.029459 2 8 0 0.046113 -0.367094 1.371326 3 6 0 1.230164 -0.215537 2.043821 4 6 0 1.137793 -0.045704 3.431543 5 6 0 2.294448 0.094443 4.192976 6 6 0 3.552116 0.087907 3.581439 7 6 0 3.637129 -0.063995 2.198300 8 6 0 2.484338 -0.213918 1.422470 9 1 0 2.568673 -0.335609 0.347621 10 1 0 4.608129 -0.067762 1.709571 11 1 0 4.452875 0.204353 4.177127 12 1 0 2.212640 0.221674 5.269372 13 1 0 0.152669 -0.033310 3.887602 14 1 0 0.400175 1.106614 -0.063189 15 1 0 0.513767 -0.574584 -0.662253 16 1 0 -1.074287 0.107586 -0.237936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420511 0.000000 3 C 2.388573 1.370108 0.000000 4 C 3.594945 2.353626 1.401124 0.000000 5 C 4.761293 3.637271 2.418193 1.391859 0.000000 6 C 5.034205 4.169374 2.801393 2.422658 1.398480 7 C 4.250827 3.697452 2.416673 2.787096 2.409694 8 C 2.878224 2.443567 1.399655 2.424429 2.794074 9 H 2.638869 2.722549 2.164052 3.412044 3.879034 10 H 4.921946 4.584321 3.397677 3.874133 3.398048 11 H 6.097533 5.255342 3.887566 3.407080 2.161282 12 H 5.695311 4.498361 3.400087 2.145787 1.086972 13 H 3.863927 2.540553 2.143299 1.085639 2.167209 14 H 1.097596 2.086866 2.622300 3.753008 4.767358 15 H 1.098479 2.096949 2.822229 4.174721 5.214564 16 H 1.092275 2.017509 3.259037 4.287409 5.566106 6 7 8 9 10 6 C 0.000000 7 C 1.394050 0.000000 8 C 2.427426 1.397611 0.000000 9 H 3.406480 2.154155 1.084998 0.000000 10 H 2.154829 1.087066 2.148087 2.466988 0.000000 11 H 1.086173 2.157130 3.411484 4.301964 2.487365 12 H 2.158982 3.397390 3.881007 4.965980 4.300503 13 H 3.415358 3.872486 3.397967 4.296502 4.959449 14 H 4.925018 4.118559 2.880056 2.636504 4.714734 15 H 5.261120 4.266012 2.891246 2.302085 4.758805 16 H 5.999301 5.306800 3.940066 3.716242 6.009441 11 12 13 14 15 11 H 0.000000 12 H 2.492379 0.000000 13 H 4.316490 2.493550 0.000000 14 H 5.934537 5.701259 4.119397 0.000000 15 H 6.288316 6.221284 4.596145 1.788353 0.000000 16 H 7.074720 6.414620 4.306429 1.789589 1.779695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9823591 1.5566941 1.2108641 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0608898676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.769472836 A.U. after 7 cycles Convg = 0.3337D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769086 -0.002319910 -0.000824536 2 8 -0.001072816 0.002289090 0.001382443 3 6 0.000157519 0.002598477 -0.000883761 4 6 0.000141576 -0.002559467 0.000332007 5 6 -0.000008070 0.000005421 -0.000004437 6 6 0.000006532 0.000002955 -0.000010971 7 6 0.000002664 -0.000001430 0.000012062 8 6 -0.000001618 -0.000002846 0.000001263 9 1 0.000001043 -0.000004867 0.000003377 10 1 -0.000000145 -0.000005048 -0.000000488 11 1 -0.000001169 -0.000001028 0.000000852 12 1 0.000001177 0.000007708 -0.000000480 13 1 0.000000895 0.000007807 -0.000000816 14 1 0.000002902 -0.000006993 -0.000005190 15 1 -0.000001852 -0.000006273 -0.000001811 16 1 0.000002276 -0.000003597 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598477 RMS 0.000779893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003633869 RMS 0.000564842 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 4 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.15D-08 DEPred=-6.16D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.71D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00598 0.01791 0.02049 0.02123 0.02136 Eigenvalues --- 0.02145 0.02208 0.02239 0.02596 0.02630 Eigenvalues --- 0.09966 0.10695 0.14704 0.15827 0.15957 Eigenvalues --- 0.15989 0.16004 0.16122 0.16393 0.18616 Eigenvalues --- 0.21523 0.21996 0.23206 0.24610 0.31657 Eigenvalues --- 0.33811 0.34217 0.34896 0.35144 0.35248 Eigenvalues --- 0.35341 0.35533 0.36339 0.39015 0.41693 Eigenvalues --- 0.42209 0.44449 0.46040 0.47095 0.47637 Eigenvalues --- 0.545661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.07611949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00003 0.00418 -0.00496 -0.00006 0.00081 Iteration 1 RMS(Cart)= 0.00010530 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68438 -0.00001 0.00000 -0.00002 -0.00002 2.68435 R2 2.07416 0.00000 0.00000 -0.00001 -0.00001 2.07415 R3 2.07583 0.00000 0.00000 0.00001 0.00001 2.07583 R4 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R5 2.58913 -0.00001 0.00000 -0.00001 -0.00001 2.58912 R6 2.64774 0.00000 0.00000 0.00001 0.00001 2.64775 R7 2.64496 0.00000 0.00000 0.00000 0.00000 2.64496 R8 2.63023 0.00000 0.00000 -0.00001 -0.00001 2.63022 R9 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R10 2.64274 0.00000 0.00000 0.00001 0.00001 2.64276 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63437 -0.00001 0.00000 -0.00002 -0.00002 2.63435 R13 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R14 2.64110 0.00000 0.00000 0.00001 0.00001 2.64111 R15 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R16 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 A1 1.94245 0.00000 0.00000 0.00003 0.00003 1.94248 A2 1.95602 0.00000 0.00000 0.00000 0.00000 1.95602 A3 1.85141 0.00000 -0.00001 -0.00001 -0.00002 1.85140 A4 1.90318 0.00000 0.00000 -0.00001 -0.00001 1.90318 A5 1.91311 0.00000 0.00000 0.00001 0.00001 1.91312 A6 1.89639 0.00000 0.00000 -0.00002 -0.00002 1.89637 A7 2.05449 0.00001 0.00000 0.00003 0.00003 2.05453 A8 2.02926 -0.00001 0.00000 -0.00002 -0.00002 2.02924 A9 2.16109 0.00001 0.00000 0.00002 0.00003 2.16112 A10 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A11 2.09353 0.00000 0.00000 -0.00001 -0.00001 2.09352 A12 2.06834 0.00000 0.00000 0.00000 0.00000 2.06835 A13 2.12130 0.00000 0.00000 0.00001 0.00001 2.12130 A14 2.10325 0.00000 0.00000 0.00001 0.00001 2.10326 A15 2.08401 0.00000 0.00000 0.00001 0.00000 2.08402 A16 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09584 A17 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 A18 2.10073 0.00000 0.00000 -0.00001 -0.00001 2.10072 A19 2.10046 0.00000 0.00000 0.00001 0.00001 2.10047 A20 2.10849 0.00000 0.00000 0.00000 -0.00001 2.10848 A21 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A22 2.07924 0.00000 0.00000 -0.00001 -0.00001 2.07924 A23 2.08609 0.00000 0.00000 0.00001 0.00001 2.08610 A24 2.10517 0.00000 0.00000 0.00000 0.00000 2.10517 A25 2.09190 0.00000 0.00000 -0.00001 -0.00001 2.09189 D1 -0.83017 0.00000 -0.00002 0.00024 0.00022 -0.82995 D2 1.30626 0.00000 -0.00002 0.00025 0.00023 1.30649 D3 -2.90992 0.00000 -0.00001 0.00021 0.00020 -2.90973 D4 2.61799 0.00363 0.00000 0.00000 0.00000 2.61799 D5 -0.51567 0.00251 0.00004 0.00001 0.00005 -0.51561 D6 3.12427 -0.00055 0.00002 0.00004 0.00006 3.12434 D7 -0.01079 -0.00063 0.00003 0.00001 0.00004 -0.01075 D8 -0.02492 0.00052 -0.00002 0.00003 0.00001 -0.02491 D9 3.12320 0.00044 -0.00001 0.00000 -0.00001 3.12319 D10 -3.13176 0.00063 -0.00002 -0.00004 -0.00006 -3.13182 D11 0.00137 0.00070 -0.00003 -0.00002 -0.00006 0.00132 D12 0.01803 -0.00053 0.00002 -0.00003 -0.00001 0.01803 D13 -3.13201 -0.00046 0.00001 -0.00001 0.00000 -3.13201 D14 0.01726 -0.00020 0.00001 -0.00002 -0.00002 0.01724 D15 -3.13729 -0.00014 0.00001 0.00000 0.00001 -3.13728 D16 -3.13107 -0.00012 0.00000 0.00001 0.00001 -3.13106 D17 -0.00243 -0.00006 0.00000 0.00003 0.00003 -0.00240 D18 -0.00271 -0.00011 0.00000 0.00001 0.00001 -0.00270 D19 3.13417 0.00003 -0.00001 0.00005 0.00004 3.13421 D20 -3.13126 -0.00017 0.00000 -0.00001 -0.00001 -3.13127 D21 0.00563 -0.00003 -0.00001 0.00003 0.00002 0.00564 D22 -0.00419 0.00010 0.00000 0.00000 -0.00001 -0.00420 D23 3.13827 0.00018 0.00000 0.00000 0.00000 3.13826 D24 -3.14107 -0.00004 0.00001 -0.00004 -0.00004 -3.14111 D25 0.00139 0.00004 0.00001 -0.00004 -0.00003 0.00135 D26 -0.00351 0.00021 -0.00001 0.00001 0.00000 -0.00350 D27 -3.13671 0.00015 0.00000 0.00000 0.00000 -3.13671 D28 3.13723 0.00014 -0.00001 0.00001 0.00000 3.13723 D29 0.00403 0.00008 0.00000 0.00000 0.00000 0.00402 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.402320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3701 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3976 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2944 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.0716 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0783 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0444 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.6131 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7139 -DE/DX = 0.0 ! ! A8 A(2,3,4) 116.2682 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.8215 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9087 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9503 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5073 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5413 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5072 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.405 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0836 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2891 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3628 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3476 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8075 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0607 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1318 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.524 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6171 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.8571 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -47.565 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 74.8434 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -166.7264 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 150.0 -DE/DX = 0.0036 ! ! D5 D(1,2,3,8) -29.5456 -DE/DX = 0.0025 ! ! D6 D(2,3,4,5) 179.0076 -DE/DX = -0.0006 ! ! D7 D(2,3,4,13) -0.6182 -DE/DX = -0.0006 ! ! D8 D(8,3,4,5) -1.4278 -DE/DX = 0.0005 ! ! D9 D(8,3,4,13) 178.9464 -DE/DX = 0.0004 ! ! D10 D(2,3,8,7) -179.4367 -DE/DX = 0.0006 ! ! D11 D(2,3,8,9) 0.0788 -DE/DX = 0.0007 ! ! D12 D(4,3,8,7) 1.0333 -DE/DX = -0.0005 ! ! D13 D(4,3,8,9) -179.4512 -DE/DX = -0.0005 ! ! D14 D(3,4,5,6) 0.9889 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.7537 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.3969 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) -0.1395 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.1554 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.5748 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4078 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3224 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.24 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.8096 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) -179.9702 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0794 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.2009 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.7202 -DE/DX = 0.0002 ! ! D28 D(10,7,8,3) 179.7499 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.2307 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04402615 RMS(Int)= 0.01338312 Iteration 2 RMS(Cart)= 0.00154430 RMS(Int)= 0.01333569 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.01333569 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01333569 Iteration 1 RMS(Cart)= 0.01813537 RMS(Int)= 0.00545203 Iteration 2 RMS(Cart)= 0.00744075 RMS(Int)= 0.00607424 Iteration 3 RMS(Cart)= 0.00304352 RMS(Int)= 0.00663048 Iteration 4 RMS(Cart)= 0.00124383 RMS(Int)= 0.00689499 Iteration 5 RMS(Cart)= 0.00050819 RMS(Int)= 0.00700839 Iteration 6 RMS(Cart)= 0.00020761 RMS(Int)= 0.00705555 Iteration 7 RMS(Cart)= 0.00008481 RMS(Int)= 0.00707495 Iteration 8 RMS(Cart)= 0.00003464 RMS(Int)= 0.00708290 Iteration 9 RMS(Cart)= 0.00001415 RMS(Int)= 0.00708615 Iteration 10 RMS(Cart)= 0.00000578 RMS(Int)= 0.00708748 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00708802 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.00708825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028101 0.131385 0.055262 2 8 0 0.072403 -0.459092 1.343871 3 6 0 1.248487 -0.298352 2.028114 4 6 0 1.137572 -0.058733 3.404455 5 6 0 2.283187 0.127255 4.172854 6 6 0 3.548149 0.109206 3.577137 7 6 0 3.650956 -0.094314 2.201981 8 6 0 2.509266 -0.290164 1.419917 9 1 0 2.607429 -0.444827 0.350454 10 1 0 4.627208 -0.099666 1.723832 11 1 0 4.440177 0.262783 4.177614 12 1 0 2.186691 0.302125 5.241403 13 1 0 0.146700 -0.032904 3.847336 14 1 0 0.319641 1.172928 0.065320 15 1 0 0.539188 -0.428831 -0.701207 16 1 0 -1.087533 0.101200 -0.209094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421013 0.000000 3 C 2.388827 1.370109 0.000000 4 C 3.551342 2.353907 1.401440 0.000000 5 C 4.721931 3.637927 2.419020 1.391928 0.000000 6 C 5.019329 4.170282 2.802503 2.422582 1.398332 7 C 4.265536 3.698034 2.417378 2.786451 2.409196 8 C 2.911737 2.443894 1.399833 2.423529 2.793566 9 H 2.713886 2.722763 2.163959 3.411227 3.878550 10 H 4.950697 4.584736 3.398208 3.873465 3.397593 11 H 6.080835 5.256296 3.888716 3.407103 2.161249 12 H 5.641854 4.498935 3.400886 2.145984 1.087054 13 H 3.799654 2.540570 2.143354 1.085651 2.167069 14 H 1.098107 2.087896 2.622971 3.651824 4.671272 15 H 1.099046 2.097891 2.822998 4.165513 5.206461 16 H 1.092333 2.017691 3.259099 4.246694 5.528463 6 7 8 9 10 6 C 0.000000 7 C 1.393931 0.000000 8 C 2.427421 1.397654 0.000000 9 H 3.406375 2.154056 1.085038 0.000000 10 H 2.154701 1.087071 2.148100 2.466740 0.000000 11 H 1.086219 2.157200 3.411607 4.301956 2.487448 12 H 2.158834 3.396957 3.880543 4.965515 4.300101 13 H 3.415122 3.871792 3.397096 4.295702 4.958697 14 H 4.887497 4.155584 2.961423 2.816453 4.788035 15 H 5.258095 4.268899 2.898207 2.320317 4.764563 16 H 5.985412 5.320224 3.967846 3.776769 6.036125 11 12 13 14 15 11 H 0.000000 12 H 2.492267 0.000000 13 H 4.316302 2.493437 0.000000 14 H 5.892210 5.570997 3.973359 0.000000 15 H 6.284818 6.209925 4.582581 1.789245 0.000000 16 H 7.058675 6.361512 4.242162 1.789984 1.780261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9414321 1.5559060 1.2193558 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0410346943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768206549 A.U. after 12 cycles Convg = 0.5142D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862658 -0.002450841 -0.001560802 2 8 -0.002413575 -0.000505246 0.001150551 3 6 0.000820874 0.009517359 -0.000336382 4 6 0.000512679 -0.004418608 0.000357936 5 6 0.000334727 -0.000394374 0.000597615 6 6 -0.000402975 0.000250545 0.000178487 7 6 0.000044590 -0.000303833 -0.000533528 8 6 -0.000206843 -0.001640092 0.000337754 9 1 -0.000256736 -0.000168581 -0.000262447 10 1 0.000009296 0.000001012 0.000004252 11 1 -0.000016634 -0.000021231 -0.000013046 12 1 0.000046170 0.000067514 -0.000020617 13 1 0.000007737 0.000046687 -0.000042939 14 1 0.000026148 -0.000370142 0.000206838 15 1 -0.000362177 0.000411841 0.000058276 16 1 -0.000005941 -0.000022009 -0.000121949 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517359 RMS 0.001679420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004854878 RMS 0.000918036 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 5 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00597 0.01791 0.02049 0.02123 0.02136 Eigenvalues --- 0.02145 0.02209 0.02239 0.02598 0.02629 Eigenvalues --- 0.09965 0.10696 0.14704 0.15826 0.15957 Eigenvalues --- 0.15988 0.16004 0.16122 0.16393 0.18616 Eigenvalues --- 0.21512 0.21996 0.23191 0.24584 0.31652 Eigenvalues --- 0.33811 0.34216 0.34895 0.35144 0.35248 Eigenvalues --- 0.35341 0.35533 0.36338 0.39012 0.41690 Eigenvalues --- 0.42209 0.44446 0.46039 0.47093 0.47637 Eigenvalues --- 0.545631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.74704212D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.00225 0.99775 Iteration 1 RMS(Cart)= 0.07630280 RMS(Int)= 0.00367883 Iteration 2 RMS(Cart)= 0.00439559 RMS(Int)= 0.00185786 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00185785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00185785 Iteration 1 RMS(Cart)= 0.04469352 RMS(Int)= 0.01359107 Iteration 2 RMS(Cart)= 0.01858966 RMS(Int)= 0.01513206 Iteration 3 RMS(Cart)= 0.00762921 RMS(Int)= 0.01651955 Iteration 4 RMS(Cart)= 0.00312116 RMS(Int)= 0.01718014 Iteration 5 RMS(Cart)= 0.00127576 RMS(Int)= 0.01746348 Iteration 6 RMS(Cart)= 0.00052131 RMS(Int)= 0.01758135 Iteration 7 RMS(Cart)= 0.00021300 RMS(Int)= 0.01762985 Iteration 8 RMS(Cart)= 0.00008703 RMS(Int)= 0.01764972 Iteration 9 RMS(Cart)= 0.00003556 RMS(Int)= 0.01765785 Iteration 10 RMS(Cart)= 0.00001453 RMS(Int)= 0.01766117 Iteration 11 RMS(Cart)= 0.00000593 RMS(Int)= 0.01766253 Iteration 12 RMS(Cart)= 0.00000242 RMS(Int)= 0.01766308 Iteration 13 RMS(Cart)= 0.00000099 RMS(Int)= 0.01766331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68532 0.00016 -0.00090 -0.00007 0.00503 2.69035 R2 2.07512 -0.00034 -0.00097 0.00001 0.00499 2.08011 R3 2.07690 -0.00044 -0.00105 -0.00001 0.00549 2.08239 R4 2.06421 0.00004 -0.00015 0.00004 0.00059 2.06480 R5 2.58913 0.00125 -0.00008 0.00006 0.00006 2.58919 R6 2.64834 -0.00019 -0.00057 0.00001 0.00108 2.64942 R7 2.64530 -0.00057 -0.00033 0.00001 -0.00018 2.64512 R8 2.63036 0.00033 -0.00017 0.00003 0.00059 2.63095 R9 2.05158 -0.00002 -0.00003 0.00001 0.00011 2.05169 R10 2.64247 -0.00006 0.00031 -0.00003 0.00032 2.64279 R11 2.05423 -0.00001 -0.00016 0.00001 0.00080 2.05503 R12 2.63415 0.00043 0.00018 0.00001 0.00097 2.63511 R13 2.05266 -0.00002 -0.00009 0.00001 0.00048 2.05314 R14 2.64118 -0.00026 -0.00008 0.00000 0.00057 2.64175 R15 2.05427 0.00001 0.00000 -0.00001 0.00004 2.05431 R16 2.05043 0.00026 -0.00011 0.00003 0.00041 2.05083 A1 1.94274 -0.00049 -0.00036 0.00010 0.00132 1.94406 A2 1.95611 0.00056 0.00027 -0.00035 0.00044 1.95655 A3 1.85102 0.00013 0.00020 0.00017 -0.00191 1.84911 A4 1.90321 -0.00008 -0.00001 -0.00003 0.00014 1.90335 A5 1.91300 0.00009 0.00001 0.00011 -0.00068 1.91232 A6 1.89648 -0.00021 -0.00011 0.00001 0.00061 1.89709 A7 2.05425 -0.00152 0.00038 -0.00013 -0.00146 2.05279 A8 2.02928 0.00167 -0.00018 0.00023 -0.00012 2.02916 A9 2.16135 -0.00188 -0.00003 -0.00014 -0.00014 2.16121 A10 2.09091 0.00037 0.00183 -0.00010 0.00053 2.09144 A11 2.09423 -0.00007 -0.00065 0.00002 -0.00020 2.09403 A12 2.06796 0.00001 0.00032 0.00002 0.00025 2.06822 A13 2.12094 0.00006 0.00036 -0.00004 -0.00010 2.12084 A14 2.10324 -0.00030 0.00000 0.00003 -0.00030 2.10294 A15 2.08412 0.00020 -0.00014 0.00003 0.00032 2.08444 A16 2.09572 0.00011 0.00018 -0.00006 -0.00002 2.09570 A17 2.08161 0.00020 0.00035 -0.00001 0.00014 2.08175 A18 2.10083 -0.00009 -0.00003 -0.00006 -0.00034 2.10049 A19 2.10069 -0.00010 -0.00027 0.00007 0.00020 2.10089 A20 2.10858 -0.00018 -0.00004 -0.00005 0.00021 2.10879 A21 2.09541 0.00008 0.00001 0.00003 -0.00007 2.09534 A22 2.07919 0.00010 0.00003 0.00001 -0.00014 2.07906 A23 2.08682 0.00004 -0.00073 0.00011 -0.00054 2.08628 A24 2.10469 -0.00031 0.00061 -0.00019 -0.00003 2.10466 A25 2.09162 0.00027 0.00014 0.00008 0.00048 2.09210 D1 -0.83010 0.00004 -0.00166 0.00177 -0.00088 -0.83098 D2 1.30662 -0.00002 -0.00174 0.00155 0.00059 1.30721 D3 -2.90965 0.00011 -0.00160 0.00147 0.00038 -2.90927 D4 2.44346 0.00485 0.17414 0.00000 0.00000 2.44346 D5 -0.63620 0.00191 0.12006 0.00017 -0.00531 -0.64151 D6 -3.13229 -0.00152 6.24222 0.00027 -0.00904 -3.14133 D7 0.01959 -0.00165 -0.03042 0.00010 -0.00473 0.01486 D8 -0.04997 0.00121 0.02493 0.00011 -0.00398 -0.05395 D9 3.10191 0.00108 0.02134 -0.00006 0.00033 3.10223 D10 3.12090 0.00181 -6.23833 -0.00026 0.00822 3.12912 D11 -0.03211 0.00184 0.03367 -0.00026 0.00137 -0.03073 D12 0.04330 -0.00127 -0.02516 -0.00010 0.00275 0.04606 D13 -3.10970 -0.00124 -0.02221 -0.00010 -0.00409 -3.11379 D14 0.02699 -0.00039 -0.00964 -0.00009 0.00219 0.02918 D15 -3.13046 -0.00034 -0.00674 -0.00007 0.00243 -3.12803 D16 -3.12521 -0.00026 -0.00593 0.00009 -0.00224 -3.12745 D17 0.00053 -0.00021 -0.00303 0.00011 -0.00201 -0.00148 D18 0.00259 -0.00038 -0.00535 0.00006 0.00077 0.00336 D19 3.13273 0.00003 0.00175 -0.00027 0.00011 3.13284 D20 -3.12304 -0.00043 -0.00827 0.00004 0.00052 -3.12251 D21 0.00710 -0.00001 -0.00117 -0.00029 -0.00013 0.00697 D22 -0.00917 0.00031 0.00502 -0.00005 -0.00199 -0.01117 D23 3.12966 0.00051 0.00860 0.00000 0.00066 3.13031 D24 -3.13931 -0.00010 -0.00208 0.00028 -0.00134 -3.14064 D25 -0.00048 0.00009 0.00150 0.00032 0.00131 0.00083 D26 -0.01384 0.00052 0.01026 0.00007 0.00024 -0.01360 D27 3.13908 0.00049 -6.26172 0.00007 0.00703 -3.13707 D28 3.13049 0.00032 0.00672 0.00002 -0.00239 3.12810 D29 0.00022 0.00030 0.00378 0.00003 0.00441 0.00463 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.012570 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-7.347846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029524 0.130096 0.053610 2 8 0 0.073289 -0.461205 1.344594 3 6 0 1.249088 -0.294136 2.027875 4 6 0 1.137794 -0.054478 3.404759 5 6 0 2.283825 0.127017 4.174180 6 6 0 3.548953 0.106981 3.578477 7 6 0 3.651560 -0.093026 2.202274 8 6 0 2.509588 -0.285816 1.419323 9 1 0 2.607728 -0.444291 0.350196 10 1 0 4.628009 -0.100430 1.724504 11 1 0 4.441315 0.256961 4.179827 12 1 0 2.187666 0.299713 5.243542 13 1 0 0.146901 -0.029124 3.847762 14 1 0 0.313164 1.176103 0.062767 15 1 0 0.541534 -0.428913 -0.705137 16 1 0 -1.089470 0.094548 -0.209303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423674 0.000000 3 C 2.390093 1.370141 0.000000 4 C 3.553436 2.354332 1.402010 0.000000 5 C 4.725537 3.638548 2.419644 1.392241 0.000000 6 C 5.023019 4.170528 2.802613 2.422794 1.398503 7 C 4.268128 3.697999 2.417175 2.786840 2.409883 8 C 2.912945 2.443747 1.399738 2.424313 2.794752 9 H 2.715324 2.722590 2.164038 3.412187 3.879970 10 H 4.953548 4.584753 3.398038 3.873883 3.398212 11 H 6.085242 5.256802 3.889078 3.407488 2.161407 12 H 5.646246 4.500153 3.402073 2.146812 1.087476 13 H 3.801587 2.541252 2.144069 1.085708 2.167342 14 H 1.100749 2.093178 2.626634 3.655579 4.678441 15 H 1.101951 2.102783 2.826332 4.169769 5.210794 16 H 1.092645 2.018778 3.259585 4.247866 5.531284 6 7 8 9 10 6 C 0.000000 7 C 1.394442 0.000000 8 C 2.428274 1.397956 0.000000 9 H 3.407581 2.154801 1.085255 0.000000 10 H 2.155133 1.087092 2.148304 2.467488 0.000000 11 H 1.086475 2.157990 3.412706 4.303473 2.488211 12 H 2.159326 3.398021 3.882155 4.967377 4.301048 13 H 3.415405 3.872254 3.397866 4.296627 4.959197 14 H 4.896281 4.163300 2.966771 2.823706 4.796748 15 H 5.261283 4.270611 2.899490 2.320155 4.765536 16 H 5.988522 5.322430 3.968668 3.777918 6.038807 11 12 13 14 15 11 H 0.000000 12 H 2.492439 0.000000 13 H 4.316724 2.494204 0.000000 14 H 5.902258 5.578731 3.975726 0.000000 15 H 6.288211 6.215097 4.587423 1.793852 0.000000 16 H 7.062608 6.365157 4.243075 1.791972 1.783266 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9406490 1.5545261 1.2182681 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8999792543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768214198 A.U. after 9 cycles Convg = 0.4584D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002740505 -0.002420889 -0.001538330 2 8 -0.002294809 0.000618129 -0.000527467 3 6 0.000667751 0.009223665 0.000186736 4 6 0.000794304 -0.004603969 0.000115794 5 6 0.000255653 -0.000262479 0.000524225 6 6 -0.000417331 0.000383786 -0.000067478 7 6 -0.000111201 -0.000339347 -0.000306818 8 6 0.000055633 -0.001889498 0.000585828 9 1 -0.000253760 0.000034209 -0.000122287 10 1 -0.000000066 0.000037754 0.000023403 11 1 -0.000134799 -0.000057651 -0.000152420 12 1 0.000054316 0.000025171 -0.000311678 13 1 0.000038800 0.000058869 -0.000099554 14 1 -0.000373018 -0.002087605 0.000392773 15 1 -0.001304309 0.001327505 0.001466687 16 1 0.000282330 -0.000047652 -0.000169412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009223665 RMS 0.001735382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004734650 RMS 0.000986956 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 5 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.65D-06 DEPred=-7.35D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 2.10D-02 DXNew= 3.0000D-01 6.3010D-02 Trust test= 1.04D+00 RLast= 2.10D-02 DXMaxT set to 1.78D-01 ITU= 1 0 Eigenvalues --- 0.00598 0.01790 0.02062 0.02123 0.02137 Eigenvalues --- 0.02145 0.02208 0.02246 0.02589 0.02600 Eigenvalues --- 0.09964 0.10689 0.14697 0.15806 0.15962 Eigenvalues --- 0.15992 0.16006 0.16127 0.16408 0.18617 Eigenvalues --- 0.21543 0.21997 0.23190 0.24630 0.30990 Eigenvalues --- 0.33736 0.34336 0.34891 0.35145 0.35252 Eigenvalues --- 0.35342 0.35746 0.36191 0.38930 0.41733 Eigenvalues --- 0.42218 0.44599 0.46014 0.47071 0.47717 Eigenvalues --- 0.545391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.05268992D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69111 0.30889 Iteration 1 RMS(Cart)= 0.00779942 RMS(Int)= 0.00016597 Iteration 2 RMS(Cart)= 0.00026103 RMS(Int)= 0.00010342 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010342 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69035 -0.00158 -0.00155 -0.00138 -0.00293 2.68742 R2 2.08011 -0.00210 -0.00154 -0.00491 -0.00645 2.07367 R3 2.08239 -0.00236 -0.00170 -0.00482 -0.00652 2.07587 R4 2.06480 -0.00023 -0.00018 -0.00021 -0.00039 2.06441 R5 2.58919 0.00132 -0.00002 0.00323 0.00321 2.59240 R6 2.64942 -0.00073 -0.00033 -0.00284 -0.00314 2.64627 R7 2.64512 -0.00054 0.00006 -0.00067 -0.00058 2.64454 R8 2.63095 0.00006 -0.00018 0.00121 0.00103 2.63199 R9 2.05169 -0.00008 -0.00003 -0.00022 -0.00026 2.05144 R10 2.64279 -0.00023 -0.00010 -0.00097 -0.00110 2.64169 R11 2.05503 -0.00031 -0.00025 -0.00069 -0.00094 2.05409 R12 2.63511 -0.00008 -0.00030 0.00079 0.00045 2.63557 R13 2.05314 -0.00020 -0.00015 -0.00038 -0.00053 2.05261 R14 2.64175 -0.00054 -0.00018 -0.00157 -0.00174 2.64001 R15 2.05431 -0.00001 -0.00001 -0.00008 -0.00009 2.05422 R16 2.05083 0.00009 -0.00013 0.00040 0.00028 2.05111 A1 1.94406 -0.00084 -0.00041 -0.00231 -0.00272 1.94134 A2 1.95655 0.00038 -0.00014 0.00185 0.00171 1.95826 A3 1.84911 0.00041 0.00059 0.00268 0.00327 1.85238 A4 1.90335 0.00002 -0.00004 -0.00059 -0.00064 1.90271 A5 1.91232 0.00026 0.00021 0.00067 0.00088 1.91320 A6 1.89709 -0.00020 -0.00019 -0.00223 -0.00242 1.89467 A7 2.05279 -0.00129 0.00045 -0.00492 -0.00447 2.04832 A8 2.02916 0.00166 0.00004 0.00798 0.00757 2.03672 A9 2.16121 -0.00177 0.00004 -0.00732 -0.00774 2.15348 A10 2.09144 0.00024 -0.00016 0.00203 0.00154 2.09298 A11 2.09403 -0.00006 0.00006 -0.00066 -0.00055 2.09348 A12 2.06822 -0.00003 -0.00008 0.00033 0.00022 2.06844 A13 2.12084 0.00009 0.00003 0.00039 0.00039 2.12123 A14 2.10294 -0.00022 0.00009 -0.00059 -0.00051 2.10243 A15 2.08444 0.00014 -0.00010 0.00041 0.00032 2.08476 A16 2.09570 0.00008 0.00001 0.00019 0.00020 2.09590 A17 2.08175 0.00018 -0.00004 0.00131 0.00120 2.08295 A18 2.10049 -0.00003 0.00011 -0.00016 -0.00004 2.10045 A19 2.10089 -0.00014 -0.00006 -0.00106 -0.00111 2.09978 A20 2.10879 -0.00024 -0.00007 -0.00143 -0.00151 2.10728 A21 2.09534 0.00010 0.00002 0.00000 0.00003 2.09537 A22 2.07906 0.00015 0.00004 0.00143 0.00148 2.08054 A23 2.08628 0.00015 0.00017 0.00048 0.00069 2.08697 A24 2.10466 -0.00033 0.00001 -0.00276 -0.00279 2.10188 A25 2.09210 0.00018 -0.00015 0.00238 0.00220 2.09430 D1 -0.83098 0.00018 0.00027 0.02405 0.02432 -0.80667 D2 1.30721 -0.00014 -0.00018 0.02292 0.02274 1.32995 D3 -2.90927 0.00008 -0.00012 0.02288 0.02276 -2.88650 D4 2.44346 0.00473 0.00000 0.00000 0.00000 2.44346 D5 -0.64151 0.00196 0.00164 -0.05526 -0.05359 -0.69510 D6 -3.14133 -0.00129 0.00279 -0.02739 -0.02484 3.11701 D7 0.01486 -0.00153 0.00146 -0.03240 -0.03114 -0.01629 D8 -0.05395 0.00129 0.00123 0.02520 0.02645 -0.02750 D9 3.10223 0.00106 -0.00010 0.02018 0.02015 3.12239 D10 3.12912 0.00159 -0.00254 0.03092 0.02818 -3.12589 D11 -0.03073 0.00178 -0.00042 0.03745 0.03685 0.00612 D12 0.04606 -0.00132 -0.00085 -0.02638 -0.02723 0.01882 D13 -3.11379 -0.00113 0.00126 -0.01985 -0.01856 -3.13235 D14 0.02918 -0.00043 -0.00068 -0.00844 -0.00915 0.02003 D15 -3.12803 -0.00040 -0.00075 -0.00745 -0.00820 -3.13623 D16 -3.12745 -0.00019 0.00069 -0.00327 -0.00266 -3.13011 D17 -0.00148 -0.00016 0.00062 -0.00229 -0.00171 -0.00319 D18 0.00336 -0.00040 -0.00024 -0.00701 -0.00722 -0.00386 D19 3.13284 0.00003 -0.00003 0.00196 0.00195 3.13479 D20 -3.12251 -0.00043 -0.00016 -0.00800 -0.00818 -3.13069 D21 0.00697 0.00000 0.00004 0.00097 0.00099 0.00796 D22 -0.01117 0.00036 0.00062 0.00569 0.00632 -0.00485 D23 3.13031 0.00047 -0.00020 0.00833 0.00809 3.13840 D24 -3.14064 -0.00007 0.00041 -0.00329 -0.00285 3.13969 D25 0.00083 0.00005 -0.00041 -0.00065 -0.00108 -0.00024 D26 -0.01360 0.00050 -0.00007 0.01106 0.01094 -0.00267 D27 -3.13707 0.00032 -0.00217 0.00463 0.00236 -3.13472 D28 3.12810 0.00039 0.00074 0.00844 0.00918 3.13728 D29 0.00463 0.00021 -0.00136 0.00201 0.00059 0.00523 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.036064 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-1.568938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031212 0.128594 0.052982 2 8 0 0.080099 -0.472327 1.337091 3 6 0 1.249749 -0.275052 2.026255 4 6 0 1.137978 -0.050383 3.403936 5 6 0 2.284302 0.128848 4.174441 6 6 0 3.548747 0.110076 3.578618 7 6 0 3.653131 -0.094835 2.203026 8 6 0 2.511449 -0.286174 1.420943 9 1 0 2.607082 -0.450990 0.352399 10 1 0 4.630429 -0.108644 1.727249 11 1 0 4.441155 0.256346 4.180306 12 1 0 2.188338 0.297702 5.243927 13 1 0 0.147048 -0.028535 3.846708 14 1 0 0.303966 1.173301 0.072742 15 1 0 0.539854 -0.416154 -0.711111 16 1 0 -1.090692 0.088226 -0.210263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422123 0.000000 3 C 2.386965 1.371841 0.000000 4 C 3.553581 2.359872 1.400348 0.000000 5 C 4.727370 3.642866 2.418292 1.392788 0.000000 6 C 5.024596 4.170750 2.800633 2.422409 1.397920 7 C 4.271650 3.695795 2.416603 2.787499 2.410436 8 C 2.916929 2.439907 1.399433 2.423691 2.793848 9 H 2.717749 2.712142 2.162198 3.410371 3.879227 10 H 4.958866 4.581483 3.397954 3.874517 3.398450 11 H 6.087133 5.256771 3.886822 3.407023 2.160626 12 H 5.648090 4.505661 3.400354 2.147087 1.086978 13 H 3.801162 2.549434 2.142609 1.085573 2.167956 14 H 1.097337 2.087291 2.609300 3.645523 4.672958 15 H 1.098501 2.099920 2.831437 4.174345 5.216200 16 H 1.092439 2.019721 3.257552 4.248366 5.533340 6 7 8 9 10 6 C 0.000000 7 C 1.394681 0.000000 8 C 2.426636 1.397033 0.000000 9 H 3.407348 2.155432 1.085402 0.000000 10 H 2.155328 1.087045 2.148352 2.470090 0.000000 11 H 1.086193 2.157300 3.410598 4.303141 2.487274 12 H 2.158512 3.398055 3.880788 4.966179 4.300691 13 H 3.415062 3.872816 3.397221 4.294233 4.959761 14 H 4.893896 4.166916 2.969966 2.832114 4.806148 15 H 5.266130 4.276439 2.906843 2.325015 4.772103 16 H 5.990032 5.325535 3.971955 3.779004 6.043503 11 12 13 14 15 11 H 0.000000 12 H 2.491623 0.000000 13 H 4.316457 2.495098 0.000000 14 H 5.901629 5.573032 3.963818 0.000000 15 H 6.292723 6.220094 4.591107 1.787858 0.000000 16 H 7.064466 6.367425 4.243188 1.789566 1.778744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9495804 1.5530693 1.2180067 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9558590969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768375113 A.U. after 11 cycles Convg = 0.6598D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001194495 -0.002241185 -0.001166561 2 8 -0.001844354 0.001906978 0.001582913 3 6 0.000593918 0.003050184 -0.000625294 4 6 0.000109299 -0.002712050 0.000207566 5 6 0.000099678 0.000072858 0.000038223 6 6 -0.000143091 -0.000091835 0.000073198 7 6 0.000002889 0.000027575 -0.000218935 8 6 0.000111311 -0.000016076 -0.000047007 9 1 -0.000073249 -0.000065292 -0.000025373 10 1 0.000016602 -0.000036637 0.000009375 11 1 0.000004907 0.000064097 0.000012077 12 1 0.000001441 -0.000021150 0.000000884 13 1 -0.000035266 -0.000010516 0.000045485 14 1 -0.000036985 0.000043687 0.000039196 15 1 0.000036061 0.000026459 0.000092808 16 1 -0.000037657 0.000002902 -0.000018555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003050184 RMS 0.000853472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003717973 RMS 0.000586832 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 5 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.57D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.0000D-01 3.1957D-01 Trust test= 1.03D+00 RLast= 1.07D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01806 0.02062 0.02127 0.02134 Eigenvalues --- 0.02143 0.02201 0.02246 0.02539 0.02592 Eigenvalues --- 0.09961 0.10678 0.14705 0.15784 0.15959 Eigenvalues --- 0.15994 0.16006 0.16125 0.16375 0.18663 Eigenvalues --- 0.21527 0.21961 0.23198 0.24562 0.30401 Eigenvalues --- 0.33740 0.34263 0.34885 0.35145 0.35252 Eigenvalues --- 0.35346 0.35671 0.36171 0.38962 0.41714 Eigenvalues --- 0.42133 0.44467 0.46022 0.46984 0.47711 Eigenvalues --- 0.545301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.21046540D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03075 -0.00317 -0.02758 Iteration 1 RMS(Cart)= 0.00410000 RMS(Int)= 0.00001803 Iteration 2 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68742 -0.00006 0.00005 0.00008 0.00013 2.68755 R2 2.07367 0.00003 -0.00006 0.00015 0.00008 2.07375 R3 2.07587 -0.00006 -0.00005 -0.00014 -0.00019 2.07568 R4 2.06441 0.00004 0.00000 0.00006 0.00006 2.06447 R5 2.59240 0.00036 0.00010 0.00071 0.00081 2.59321 R6 2.64627 -0.00020 -0.00007 -0.00042 -0.00048 2.64579 R7 2.64454 0.00003 -0.00002 0.00018 0.00016 2.64470 R8 2.63199 0.00006 0.00005 0.00015 0.00020 2.63219 R9 2.05144 0.00005 0.00000 0.00011 0.00011 2.05154 R10 2.64169 -0.00001 -0.00002 -0.00012 -0.00014 2.64154 R11 2.05409 0.00000 -0.00001 0.00000 -0.00001 2.05408 R12 2.63557 0.00013 0.00004 0.00028 0.00032 2.63589 R13 2.05261 0.00002 0.00000 0.00005 0.00005 2.05265 R14 2.64001 -0.00012 -0.00004 -0.00025 -0.00028 2.63973 R15 2.05422 0.00001 0.00000 0.00002 0.00002 2.05424 R16 2.05111 0.00003 0.00002 -0.00001 0.00001 2.05112 A1 1.94134 -0.00005 -0.00005 -0.00035 -0.00039 1.94094 A2 1.95826 -0.00007 0.00006 -0.00005 0.00001 1.95827 A3 1.85238 0.00004 0.00005 0.00011 0.00016 1.85254 A4 1.90271 0.00004 -0.00002 0.00014 0.00012 1.90283 A5 1.91320 -0.00001 0.00001 -0.00014 -0.00014 1.91306 A6 1.89467 0.00005 -0.00006 0.00031 0.00025 1.89492 A7 2.04832 -0.00046 -0.00018 -0.00100 -0.00118 2.04714 A8 2.03672 0.00020 0.00023 0.00039 0.00060 2.03733 A9 2.15348 -0.00036 -0.00024 -0.00081 -0.00107 2.15241 A10 2.09298 0.00017 0.00006 0.00042 0.00047 2.09345 A11 2.09348 -0.00010 -0.00002 -0.00030 -0.00032 2.09317 A12 2.06844 0.00008 0.00001 0.00032 0.00034 2.06877 A13 2.12123 0.00002 0.00001 -0.00003 -0.00002 2.12122 A14 2.10243 -0.00001 -0.00002 -0.00001 -0.00004 2.10239 A15 2.08476 0.00001 0.00002 -0.00005 -0.00003 2.08473 A16 2.09590 0.00001 0.00001 0.00007 0.00007 2.09597 A17 2.08295 0.00007 0.00004 0.00027 0.00031 2.08326 A18 2.10045 -0.00005 -0.00001 -0.00016 -0.00017 2.10029 A19 2.09978 -0.00002 -0.00003 -0.00011 -0.00014 2.09964 A20 2.10728 -0.00011 -0.00004 -0.00031 -0.00035 2.10692 A21 2.09537 0.00004 0.00000 0.00007 0.00007 2.09544 A22 2.08054 0.00006 0.00004 0.00024 0.00028 2.08082 A23 2.08697 -0.00001 0.00001 -0.00005 -0.00004 2.08693 A24 2.10188 -0.00007 -0.00009 -0.00025 -0.00034 2.10154 A25 2.09430 0.00009 0.00008 0.00030 0.00038 2.09467 D1 -0.80667 -0.00007 0.00072 -0.00968 -0.00895 -0.81562 D2 1.32995 -0.00011 0.00072 -0.00979 -0.00907 1.32087 D3 -2.88650 -0.00005 0.00071 -0.00938 -0.00867 -2.89517 D4 2.44346 0.00372 0.00000 0.00000 0.00000 2.44346 D5 -0.69510 0.00254 -0.00179 -0.00007 -0.00186 -0.69696 D6 3.11701 -0.00056 -0.00101 0.00058 -0.00044 3.11657 D7 -0.01629 -0.00065 -0.00109 0.00056 -0.00053 -0.01682 D8 -0.02750 0.00057 0.00070 0.00065 0.00135 -0.02615 D9 3.12239 0.00048 0.00063 0.00063 0.00126 3.12365 D10 -3.12589 0.00064 0.00109 -0.00045 0.00063 -3.12526 D11 0.00612 0.00069 0.00117 -0.00077 0.00040 0.00652 D12 0.01882 -0.00057 -0.00076 -0.00052 -0.00129 0.01754 D13 -3.13235 -0.00052 -0.00068 -0.00084 -0.00152 -3.13387 D14 0.02003 -0.00023 -0.00022 -0.00039 -0.00062 0.01941 D15 -3.13623 -0.00015 -0.00019 -0.00006 -0.00025 -3.13648 D16 -3.13011 -0.00014 -0.00014 -0.00038 -0.00052 -3.13064 D17 -0.00319 -0.00006 -0.00011 -0.00005 -0.00015 -0.00335 D18 -0.00386 -0.00012 -0.00020 0.00002 -0.00018 -0.00404 D19 3.13479 0.00001 0.00006 -0.00074 -0.00067 3.13411 D20 -3.13069 -0.00019 -0.00024 -0.00031 -0.00055 -3.13124 D21 0.00796 -0.00006 0.00003 -0.00107 -0.00104 0.00692 D22 -0.00485 0.00011 0.00014 0.00010 0.00024 -0.00461 D23 3.13840 0.00021 0.00027 0.00062 0.00089 3.13929 D24 3.13969 -0.00002 -0.00012 0.00085 0.00073 3.14042 D25 -0.00024 0.00008 0.00000 0.00138 0.00138 0.00113 D26 -0.00267 0.00023 0.00034 0.00016 0.00050 -0.00217 D27 -3.13472 0.00018 0.00027 0.00048 0.00074 -3.13398 D28 3.13728 0.00014 0.00022 -0.00036 -0.00015 3.13713 D29 0.00523 0.00009 0.00014 -0.00005 0.00009 0.00532 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.016878 0.001800 NO RMS Displacement 0.004100 0.001200 NO Predicted change in Energy=-2.211326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030473 0.129417 0.053317 2 8 0 0.079284 -0.472125 1.337347 3 6 0 1.249060 -0.274272 2.026985 4 6 0 1.137745 -0.049630 3.404447 5 6 0 2.284653 0.129460 4.174303 6 6 0 3.548680 0.109752 3.577801 7 6 0 3.652627 -0.096149 2.202152 8 6 0 2.510487 -0.287245 1.420948 9 1 0 2.605022 -0.453561 0.352534 10 1 0 4.629818 -0.111477 1.726176 11 1 0 4.441386 0.256541 4.178966 12 1 0 2.189326 0.298574 5.243802 13 1 0 0.147040 -0.027540 3.847853 14 1 0 0.296297 1.176765 0.076351 15 1 0 0.548786 -0.409705 -0.708454 16 1 0 -1.088315 0.081195 -0.215277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422193 0.000000 3 C 2.386532 1.372270 0.000000 4 C 3.553430 2.360455 1.400092 0.000000 5 C 4.726768 3.643334 2.417939 1.392892 0.000000 6 C 5.023217 4.170723 2.800135 2.422408 1.397844 7 C 4.270082 3.695677 2.416515 2.787886 2.410733 8 C 2.915562 2.439655 1.399516 2.423871 2.793852 9 H 2.715738 2.711006 2.162073 3.410313 3.879236 10 H 4.957298 4.581334 3.398016 3.874918 3.398703 11 H 6.085611 5.256775 3.886351 3.407002 2.160479 12 H 5.647766 4.506290 3.400025 2.147160 1.086975 13 H 3.801928 2.550469 2.142636 1.085631 2.168089 14 H 1.097382 2.087113 2.611176 3.645312 4.673716 15 H 1.098403 2.099911 2.826898 4.170429 5.210110 16 H 1.092473 2.019923 3.258438 4.251454 5.536032 6 7 8 9 10 6 C 0.000000 7 C 1.394852 0.000000 8 C 2.426410 1.396883 0.000000 9 H 3.407368 2.155528 1.085405 0.000000 10 H 2.155532 1.087056 2.148400 2.470569 0.000000 11 H 1.086218 2.157388 3.410387 4.303261 2.487393 12 H 2.158485 3.398337 3.880792 4.966187 4.300911 13 H 3.415104 3.873265 3.397528 4.294232 4.960228 14 H 4.896597 4.171845 2.975551 2.839798 4.812577 15 H 5.257488 4.266588 2.897864 2.314245 4.761427 16 H 5.990824 5.324654 3.970435 3.774800 6.041805 11 12 13 14 15 11 H 0.000000 12 H 2.491469 0.000000 13 H 4.316450 2.495187 0.000000 14 H 5.904238 5.572910 3.961926 0.000000 15 H 6.283557 6.214691 4.589922 1.787892 0.000000 16 H 7.065246 6.371164 4.248170 1.789544 1.778849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9478595 1.5535463 1.2182726 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9623891401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768378169 A.U. after 8 cycles Convg = 0.4818D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111145 -0.002179797 -0.001071912 2 8 -0.001668660 0.001978345 0.001668585 3 6 0.000448394 0.002799709 -0.000939937 4 6 0.000089260 -0.002624519 0.000307113 5 6 0.000066924 0.000053852 0.000006478 6 6 -0.000054594 -0.000040002 0.000035228 7 6 -0.000003516 0.000009908 -0.000078280 8 6 0.000059499 0.000014676 -0.000007599 9 1 -0.000026955 -0.000036988 0.000007184 10 1 0.000004553 -0.000014426 0.000014174 11 1 -0.000001085 0.000029542 0.000008074 12 1 0.000009990 -0.000015156 -0.000000901 13 1 -0.000002165 0.000000181 0.000014567 14 1 -0.000023263 0.000027323 -0.000000792 15 1 -0.000001445 0.000015207 0.000029102 16 1 -0.000008082 -0.000017854 0.000008916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799709 RMS 0.000823624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003652761 RMS 0.000569155 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 5 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-06 DEPred=-2.21D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D-01 4.8531D-02 Trust test= 1.38D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00454 0.01707 0.01985 0.02121 0.02132 Eigenvalues --- 0.02144 0.02208 0.02247 0.02591 0.02607 Eigenvalues --- 0.10014 0.10681 0.14555 0.15497 0.15963 Eigenvalues --- 0.15994 0.16008 0.16122 0.16553 0.18754 Eigenvalues --- 0.21260 0.21901 0.23012 0.25002 0.29292 Eigenvalues --- 0.33698 0.34131 0.34845 0.35145 0.35243 Eigenvalues --- 0.35339 0.35616 0.36199 0.39025 0.40737 Eigenvalues --- 0.41961 0.44102 0.46002 0.46989 0.47656 Eigenvalues --- 0.548261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.86393950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69041 -0.70738 -0.00352 0.02049 Iteration 1 RMS(Cart)= 0.00340998 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68755 -0.00006 0.00004 -0.00018 -0.00014 2.68741 R2 2.07375 0.00002 0.00007 0.00005 0.00012 2.07387 R3 2.07568 -0.00003 -0.00013 -0.00007 -0.00020 2.07548 R4 2.06447 0.00001 0.00004 -0.00004 0.00000 2.06447 R5 2.59321 0.00021 0.00050 0.00025 0.00075 2.59396 R6 2.64579 -0.00010 -0.00030 -0.00007 -0.00037 2.64542 R7 2.64470 0.00002 0.00012 -0.00002 0.00010 2.64481 R8 2.63219 0.00005 0.00011 0.00011 0.00021 2.63240 R9 2.05154 0.00001 0.00008 -0.00005 0.00003 2.05157 R10 2.64154 -0.00003 -0.00009 -0.00007 -0.00016 2.64139 R11 2.05408 0.00000 0.00000 -0.00001 -0.00002 2.05407 R12 2.63589 0.00003 0.00019 -0.00003 0.00016 2.63605 R13 2.05265 0.00001 0.00003 0.00000 0.00003 2.05269 R14 2.63973 -0.00004 -0.00018 0.00002 -0.00016 2.63957 R15 2.05424 0.00000 0.00002 -0.00002 -0.00001 2.05423 R16 2.05112 0.00000 -0.00001 -0.00004 -0.00005 2.05107 A1 1.94094 0.00002 -0.00025 0.00034 0.00009 1.94103 A2 1.95827 0.00000 -0.00003 0.00030 0.00027 1.95853 A3 1.85254 -0.00004 0.00009 -0.00057 -0.00047 1.85207 A4 1.90283 0.00001 0.00009 0.00009 0.00018 1.90301 A5 1.91306 0.00000 -0.00010 -0.00001 -0.00010 1.91296 A6 1.89492 0.00001 0.00020 -0.00018 0.00002 1.89493 A7 2.04714 -0.00013 -0.00071 0.00010 -0.00061 2.04653 A8 2.03733 0.00000 0.00029 -0.00034 -0.00004 2.03729 A9 2.15241 -0.00006 -0.00060 0.00038 -0.00022 2.15219 A10 2.09345 0.00005 0.00029 -0.00004 0.00026 2.09371 A11 2.09317 -0.00004 -0.00021 0.00000 -0.00020 2.09296 A12 2.06877 0.00003 0.00022 0.00001 0.00024 2.06901 A13 2.12122 0.00000 -0.00002 -0.00001 -0.00003 2.12119 A14 2.10239 0.00001 -0.00001 0.00004 0.00003 2.10242 A15 2.08473 0.00001 -0.00003 0.00008 0.00005 2.08479 A16 2.09597 -0.00001 0.00005 -0.00012 -0.00007 2.09590 A17 2.08326 0.00002 0.00019 -0.00006 0.00013 2.08339 A18 2.10029 -0.00002 -0.00011 0.00000 -0.00011 2.10018 A19 2.09964 0.00000 -0.00008 0.00006 -0.00002 2.09962 A20 2.10692 -0.00004 -0.00022 0.00004 -0.00018 2.10674 A21 2.09544 0.00001 0.00005 -0.00009 -0.00004 2.09540 A22 2.08082 0.00003 0.00017 0.00005 0.00022 2.08104 A23 2.08693 0.00000 -0.00003 0.00002 -0.00001 2.08692 A24 2.10154 -0.00003 -0.00018 -0.00001 -0.00019 2.10135 A25 2.09467 0.00003 0.00021 -0.00001 0.00020 2.09487 D1 -0.81562 -0.00005 -0.00658 -0.00213 -0.00870 -0.82432 D2 1.32087 -0.00003 -0.00666 -0.00155 -0.00821 1.31266 D3 -2.89517 -0.00003 -0.00638 -0.00196 -0.00834 -2.90351 D4 2.44346 0.00365 0.00000 0.00000 0.00000 2.44346 D5 -0.69696 0.00252 -0.00027 -0.00042 -0.00069 -0.69765 D6 3.11657 -0.00055 0.00030 0.00005 0.00036 3.11692 D7 -0.01682 -0.00063 0.00026 -0.00010 0.00016 -0.01666 D8 -0.02615 0.00054 0.00056 0.00045 0.00102 -0.02513 D9 3.12365 0.00046 0.00052 0.00030 0.00082 3.12447 D10 -3.12526 0.00062 -0.00021 0.00002 -0.00018 -3.12544 D11 0.00652 0.00068 -0.00038 -0.00023 -0.00060 0.00591 D12 0.01754 -0.00054 -0.00048 -0.00041 -0.00089 0.01664 D13 -3.13387 -0.00049 -0.00065 -0.00066 -0.00131 -3.13519 D14 0.01941 -0.00021 -0.00031 -0.00022 -0.00053 0.01888 D15 -3.13648 -0.00014 -0.00008 0.00018 0.00010 -3.13638 D16 -3.13064 -0.00013 -0.00027 -0.00006 -0.00033 -3.13096 D17 -0.00335 -0.00005 -0.00004 0.00034 0.00030 -0.00304 D18 -0.00404 -0.00011 -0.00002 -0.00006 -0.00008 -0.00412 D19 3.13411 0.00002 -0.00050 0.00000 -0.00049 3.13362 D20 -3.13124 -0.00018 -0.00025 -0.00046 -0.00071 -3.13196 D21 0.00692 -0.00005 -0.00073 -0.00040 -0.00113 0.00579 D22 -0.00461 0.00011 0.00010 0.00010 0.00020 -0.00441 D23 3.13929 0.00019 0.00046 0.00013 0.00059 3.13989 D24 3.14042 -0.00003 0.00058 0.00004 0.00062 3.14103 D25 0.00113 0.00005 0.00094 0.00006 0.00101 0.00214 D26 -0.00217 0.00022 0.00015 0.00013 0.00029 -0.00188 D27 -3.13398 0.00016 0.00033 0.00038 0.00071 -3.13327 D28 3.13713 0.00014 -0.00021 0.00011 -0.00010 3.13703 D29 0.00532 0.00008 -0.00004 0.00035 0.00032 0.00564 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013959 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-7.523136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030239 0.130338 0.053618 2 8 0 0.078566 -0.471392 1.337557 3 6 0 1.248824 -0.273898 2.027269 4 6 0 1.137683 -0.049077 3.404518 5 6 0 2.284937 0.130029 4.174058 6 6 0 3.548758 0.109473 3.577341 7 6 0 3.652530 -0.097380 2.201735 8 6 0 2.510168 -0.288329 1.420965 9 1 0 2.604183 -0.456062 0.352753 10 1 0 4.629725 -0.113896 1.725816 11 1 0 4.441565 0.256737 4.178271 12 1 0 2.190016 0.299230 5.243569 13 1 0 0.147107 -0.026621 3.848227 14 1 0 0.288910 1.180052 0.078704 15 1 0 0.555451 -0.404055 -0.706416 16 1 0 -1.086763 0.074850 -0.218734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422117 0.000000 3 C 2.386359 1.372666 0.000000 4 C 3.553134 2.360594 1.399897 0.000000 5 C 4.726317 3.643559 2.417724 1.393005 0.000000 6 C 5.022577 4.170883 2.799891 2.422454 1.397761 7 C 4.269549 3.695931 2.416484 2.788095 2.410826 8 C 2.915235 2.439910 1.399572 2.423930 2.793792 9 H 2.715424 2.710870 2.161987 3.410209 3.879149 10 H 4.956931 4.581659 3.398083 3.875126 3.398738 11 H 6.084880 5.256956 3.886126 3.407030 2.160351 12 H 5.647446 4.506551 3.399838 2.147284 1.086965 13 H 3.801992 2.550683 2.142619 1.085644 2.168184 14 H 1.097444 2.087156 2.613869 3.645849 4.675318 15 H 1.098298 2.099947 2.823250 4.167107 5.205323 16 H 1.092473 2.019508 3.259007 4.253407 5.537872 6 7 8 9 10 6 C 0.000000 7 C 1.394937 0.000000 8 C 2.426287 1.396801 0.000000 9 H 3.407348 2.155555 1.085381 0.000000 10 H 2.155582 1.087052 2.148460 2.470870 0.000000 11 H 1.086236 2.157468 3.410296 4.303329 2.487430 12 H 2.158356 3.398382 3.880724 4.966093 4.300865 13 H 3.415132 3.873491 3.397668 4.294180 4.960455 14 H 4.900328 4.177683 2.981912 2.848238 4.819747 15 H 5.251111 4.259494 2.891377 2.306913 4.753909 16 H 5.991614 5.324400 3.969689 3.772472 6.041120 11 12 13 14 15 11 H 0.000000 12 H 2.491213 0.000000 13 H 4.316433 2.495323 0.000000 14 H 5.907919 5.573678 3.960489 0.000000 15 H 6.276838 6.210372 4.588460 1.787973 0.000000 16 H 7.066056 6.373726 4.251224 1.789530 1.778777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9469360 1.5537020 1.2183753 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9619192689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768378954 A.U. after 8 cycles Convg = 0.4182D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970432 -0.002132559 -0.001044066 2 8 -0.001395340 0.001967875 0.001766940 3 6 0.000268500 0.002706475 -0.001126013 4 6 0.000152475 -0.002548766 0.000424406 5 6 0.000003596 0.000003032 0.000000819 6 6 -0.000001578 0.000004269 0.000004564 7 6 -0.000006487 -0.000007631 -0.000000503 8 6 -0.000001958 0.000003808 0.000004000 9 1 0.000002707 -0.000005103 0.000004222 10 1 -0.000001733 -0.000002940 0.000002805 11 1 -0.000003593 0.000001718 0.000001151 12 1 0.000000386 0.000004105 0.000001486 13 1 0.000005949 0.000009169 -0.000000972 14 1 0.000002468 -0.000003802 -0.000003508 15 1 0.000004370 -0.000002142 -0.000017837 16 1 -0.000000196 0.000002493 -0.000017494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706475 RMS 0.000802170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003622210 RMS 0.000563164 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 5 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.86D-07 DEPred=-7.52D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00418 0.01704 0.02000 0.02122 0.02131 Eigenvalues --- 0.02143 0.02203 0.02251 0.02521 0.02592 Eigenvalues --- 0.10021 0.10681 0.14682 0.15460 0.15961 Eigenvalues --- 0.15994 0.16007 0.16123 0.16513 0.18832 Eigenvalues --- 0.21288 0.21889 0.22904 0.24833 0.30174 Eigenvalues --- 0.33743 0.34222 0.34842 0.35145 0.35249 Eigenvalues --- 0.35357 0.35706 0.36205 0.38811 0.40534 Eigenvalues --- 0.41946 0.44137 0.46021 0.46929 0.47663 Eigenvalues --- 0.547021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.12210706D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05547 -0.07883 0.02147 0.00037 0.00153 Iteration 1 RMS(Cart)= 0.00024390 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68741 0.00000 -0.00001 -0.00002 -0.00003 2.68738 R2 2.07387 0.00000 0.00001 -0.00001 0.00000 2.07387 R3 2.07548 0.00001 0.00000 0.00003 0.00003 2.07551 R4 2.06447 0.00001 0.00000 0.00002 0.00002 2.06449 R5 2.59396 0.00004 0.00002 0.00006 0.00007 2.59404 R6 2.64542 0.00000 0.00000 0.00001 0.00000 2.64542 R7 2.64481 -0.00001 0.00000 -0.00003 -0.00003 2.64478 R8 2.63240 0.00000 0.00000 0.00000 0.00000 2.63240 R9 2.05157 -0.00001 0.00000 -0.00001 -0.00002 2.05155 R10 2.64139 -0.00001 0.00000 0.00000 0.00000 2.64138 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63605 0.00000 0.00000 0.00000 0.00000 2.63605 R13 2.05269 0.00000 0.00000 -0.00001 -0.00001 2.05268 R14 2.63957 0.00000 0.00000 -0.00001 -0.00001 2.63956 R15 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R16 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 A1 1.94103 -0.00001 0.00002 -0.00008 -0.00006 1.94097 A2 1.95853 0.00002 0.00001 0.00010 0.00011 1.95864 A3 1.85207 0.00002 -0.00003 0.00015 0.00011 1.85218 A4 1.90301 -0.00001 0.00001 -0.00006 -0.00005 1.90296 A5 1.91296 -0.00001 0.00000 -0.00003 -0.00003 1.91292 A6 1.89493 -0.00001 0.00000 -0.00007 -0.00007 1.89486 A7 2.04653 0.00004 0.00000 0.00010 0.00010 2.04663 A8 2.03729 -0.00003 -0.00003 -0.00007 -0.00010 2.03719 A9 2.15219 0.00002 0.00003 0.00004 0.00007 2.15226 A10 2.09371 0.00000 0.00000 0.00003 0.00003 2.09374 A11 2.09296 0.00000 0.00000 -0.00001 -0.00001 2.09295 A12 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 A13 2.12119 -0.00001 0.00000 -0.00001 -0.00001 2.12117 A14 2.10242 0.00000 0.00000 -0.00002 -0.00001 2.10241 A15 2.08479 0.00000 0.00000 0.00002 0.00002 2.08481 A16 2.09590 0.00000 -0.00001 0.00000 -0.00001 2.09589 A17 2.08339 0.00000 0.00000 0.00001 0.00000 2.08339 A18 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A19 2.09962 0.00000 0.00000 0.00000 0.00001 2.09962 A20 2.10674 0.00000 0.00000 0.00001 0.00001 2.10676 A21 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A22 2.08104 0.00000 0.00000 -0.00002 -0.00001 2.08103 A23 2.08692 0.00000 0.00000 -0.00003 -0.00003 2.08689 A24 2.10135 0.00000 0.00000 0.00003 0.00003 2.10139 A25 2.09487 0.00000 0.00000 0.00000 -0.00001 2.09487 D1 -0.82432 0.00000 -0.00032 -0.00034 -0.00066 -0.82498 D2 1.31266 0.00000 -0.00029 -0.00040 -0.00069 1.31197 D3 -2.90351 0.00000 -0.00030 -0.00035 -0.00065 -2.90416 D4 2.44346 0.00362 0.00000 0.00000 0.00000 2.44346 D5 -0.69765 0.00251 0.00012 -0.00002 0.00009 -0.69756 D6 3.11692 -0.00056 0.00009 -0.00011 -0.00001 3.11691 D7 -0.01666 -0.00063 0.00009 -0.00009 0.00000 -0.01667 D8 -0.02513 0.00052 -0.00002 -0.00008 -0.00010 -0.02523 D9 3.12447 0.00044 -0.00002 -0.00007 -0.00009 3.12438 D10 -3.12544 0.00063 -0.00009 0.00008 -0.00002 -3.12546 D11 0.00591 0.00069 -0.00011 0.00007 -0.00005 0.00586 D12 0.01664 -0.00052 0.00003 0.00005 0.00008 0.01672 D13 -3.13519 -0.00046 0.00000 0.00004 0.00004 -3.13514 D14 0.01888 -0.00020 0.00000 0.00009 0.00009 0.01897 D15 -3.13638 -0.00014 0.00002 0.00004 0.00007 -3.13631 D16 -3.13096 -0.00012 0.00000 0.00008 0.00008 -3.13088 D17 -0.00304 -0.00006 0.00003 0.00003 0.00006 -0.00298 D18 -0.00412 -0.00011 0.00001 -0.00007 -0.00006 -0.00418 D19 3.13362 0.00003 -0.00002 -0.00004 -0.00006 3.13356 D20 -3.13196 -0.00017 -0.00001 -0.00002 -0.00003 -3.13199 D21 0.00579 -0.00003 -0.00004 0.00001 -0.00003 0.00575 D22 -0.00441 0.00010 0.00000 0.00004 0.00003 -0.00437 D23 3.13989 0.00018 0.00000 -0.00002 -0.00002 3.13987 D24 3.14103 -0.00004 0.00002 0.00001 0.00003 3.14107 D25 0.00214 0.00004 0.00002 -0.00004 -0.00002 0.00212 D26 -0.00188 0.00021 -0.00002 -0.00003 -0.00004 -0.00192 D27 -3.13327 0.00015 0.00001 -0.00002 -0.00001 -3.13328 D28 3.13703 0.00014 -0.00002 0.00003 0.00001 3.13704 D29 0.00564 0.00008 0.00001 0.00004 0.00004 0.00568 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.280211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3978 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3968 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2128 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.2158 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1156 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0346 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.6043 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2575 -DE/DX = 0.0 ! ! A8 A(2,3,4) 116.7279 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.3115 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9607 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9178 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5454 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5351 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4598 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.4494 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0862 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3693 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3312 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2991 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7074 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0574 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.235 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5715 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.3985 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0274 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -47.2301 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 75.2098 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -166.3589 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 140.0001 -DE/DX = 0.0036 ! ! D5 D(1,2,3,8) -39.9724 -DE/DX = 0.0025 ! ! D6 D(2,3,4,5) 178.5866 -DE/DX = -0.0006 ! ! D7 D(2,3,4,13) -0.9546 -DE/DX = -0.0006 ! ! D8 D(8,3,4,5) -1.4399 -DE/DX = 0.0005 ! ! D9 D(8,3,4,13) 179.0188 -DE/DX = 0.0004 ! ! D10 D(2,3,8,7) -179.0747 -DE/DX = 0.0006 ! ! D11 D(2,3,8,9) 0.3387 -DE/DX = 0.0007 ! ! D12 D(4,3,8,7) 0.9536 -DE/DX = -0.0005 ! ! D13 D(4,3,8,9) -179.633 -DE/DX = -0.0005 ! ! D14 D(3,4,5,6) 1.0819 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.7015 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.3909 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) -0.1743 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.2363 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.5432 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4479 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3315 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2526 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9023 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.9679 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1228 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1077 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.5233 -DE/DX = 0.0002 ! ! D28 D(10,7,8,3) 179.7387 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.3231 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04444027 RMS(Int)= 0.01338493 Iteration 2 RMS(Cart)= 0.00149946 RMS(Int)= 0.01333827 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.01333827 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01333827 Iteration 1 RMS(Cart)= 0.01831673 RMS(Int)= 0.00545531 Iteration 2 RMS(Cart)= 0.00751799 RMS(Int)= 0.00607801 Iteration 3 RMS(Cart)= 0.00307638 RMS(Int)= 0.00663493 Iteration 4 RMS(Cart)= 0.00125781 RMS(Int)= 0.00689988 Iteration 5 RMS(Cart)= 0.00051413 RMS(Int)= 0.00701353 Iteration 6 RMS(Cart)= 0.00021013 RMS(Int)= 0.00706082 Iteration 7 RMS(Cart)= 0.00008588 RMS(Int)= 0.00708028 Iteration 8 RMS(Cart)= 0.00003510 RMS(Int)= 0.00708826 Iteration 9 RMS(Cart)= 0.00001434 RMS(Int)= 0.00709152 Iteration 10 RMS(Cart)= 0.00000586 RMS(Int)= 0.00709286 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00709340 Iteration 12 RMS(Cart)= 0.00000098 RMS(Int)= 0.00709363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046518 0.164565 0.085720 2 8 0 0.111166 -0.555059 1.302725 3 6 0 1.271468 -0.351471 2.007421 4 6 0 1.137463 -0.058988 3.370125 5 6 0 2.271292 0.162265 4.148674 6 6 0 3.544105 0.128453 3.572270 7 6 0 3.669806 -0.128112 2.206969 8 6 0 2.540962 -0.361227 1.417988 9 1 0 2.651930 -0.560683 0.356835 10 1 0 4.653609 -0.147553 1.744961 11 1 0 4.426344 0.310012 4.179464 12 1 0 2.158557 0.377567 5.208207 13 1 0 0.139863 -0.021644 3.796793 14 1 0 0.203077 1.225774 0.216269 15 1 0 0.567529 -0.250850 -0.725388 16 1 0 -1.099232 0.066951 -0.189785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422611 0.000000 3 C 2.386695 1.372715 0.000000 4 C 3.498443 2.360830 1.400167 0.000000 5 C 4.677590 3.644191 2.418376 1.393076 0.000000 6 C 5.004988 4.171702 2.800707 2.422380 1.397655 7 C 4.289105 3.696467 2.416968 2.787557 2.410473 8 C 2.957439 2.440239 1.399693 2.423220 2.793459 9 H 2.807331 2.711129 2.161915 3.409578 3.878863 10 H 4.994165 4.582076 3.398432 3.874569 3.398420 11 H 6.065178 5.257826 3.886974 3.407041 2.160330 12 H 5.581003 4.507149 3.400508 2.147500 1.087048 13 H 3.720413 2.550633 2.142702 1.085655 2.168095 14 H 1.097955 2.088109 2.614840 3.531360 4.568630 15 H 1.098872 2.100965 2.823810 4.139429 5.179765 16 H 1.092537 2.019788 3.259296 4.206141 5.494701 6 7 8 9 10 6 C 0.000000 7 C 1.394873 0.000000 8 C 2.426316 1.396826 0.000000 9 H 3.407331 2.155501 1.085423 0.000000 10 H 2.155513 1.087059 2.148452 2.470685 0.000000 11 H 1.086275 2.157553 3.410421 4.303387 2.487533 12 H 2.158262 3.398090 3.880439 4.965837 4.300595 13 H 3.414939 3.872903 3.396955 4.293525 4.959816 14 H 4.861000 4.220676 3.070571 3.034480 4.902056 15 H 5.241540 4.270587 2.915593 2.368952 4.775912 16 H 5.976405 5.340993 4.002409 3.842386 6.073255 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 4.316289 2.495313 0.000000 14 H 5.863575 5.427965 3.792124 0.000000 15 H 6.265987 6.175260 4.548138 1.788844 0.000000 16 H 7.048503 6.312526 4.175645 1.789905 1.779315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9010601 1.5529413 1.2283417 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9536491399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767206022 A.U. after 12 cycles Convg = 0.5153D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001883754 -0.001825983 -0.001421096 2 8 -0.002491134 -0.001414589 0.001088296 3 6 0.000653920 0.009646307 -0.000742512 4 6 0.000687596 -0.004150808 0.000543009 5 6 0.000319952 -0.000222294 0.000631479 6 6 -0.000450951 0.000246203 0.000095170 7 6 0.000100020 -0.000287476 -0.000438829 8 6 -0.000287607 -0.001782550 0.000275621 9 1 -0.000312755 -0.000261333 -0.000269692 10 1 0.000007647 0.000005681 0.000016296 11 1 -0.000012042 -0.000046397 -0.000001084 12 1 0.000059957 0.000034033 -0.000010255 13 1 0.000015140 -0.000015739 -0.000023307 14 1 -0.000105949 -0.000286711 0.000088004 15 1 -0.000051718 0.000331851 0.000264466 16 1 -0.000015829 0.000029805 -0.000095567 ------------------------------------------------------------------- Cartesian Forces: Max 0.009646307 RMS 0.001678957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004264542 RMS 0.000891326 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 6 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.01704 0.02001 0.02122 0.02131 Eigenvalues --- 0.02143 0.02204 0.02251 0.02519 0.02592 Eigenvalues --- 0.10020 0.10682 0.14681 0.15459 0.15960 Eigenvalues --- 0.15993 0.16007 0.16122 0.16513 0.18831 Eigenvalues --- 0.21275 0.21887 0.22881 0.24816 0.30171 Eigenvalues --- 0.33743 0.34221 0.34841 0.35145 0.35249 Eigenvalues --- 0.35357 0.35706 0.36204 0.38808 0.40530 Eigenvalues --- 0.41943 0.44136 0.46021 0.46927 0.47663 Eigenvalues --- 0.546961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-8.77569982D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.02146 1.02146 Iteration 1 RMS(Cart)= 0.07081710 RMS(Int)= 0.01995579 Iteration 2 RMS(Cart)= 0.00477174 RMS(Int)= 0.01965624 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.01965624 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.01965624 Iteration 1 RMS(Cart)= 0.03866801 RMS(Int)= 0.01160262 Iteration 2 RMS(Cart)= 0.01602562 RMS(Int)= 0.01292064 Iteration 3 RMS(Cart)= 0.00657130 RMS(Int)= 0.01410519 Iteration 4 RMS(Cart)= 0.00268756 RMS(Int)= 0.01466897 Iteration 5 RMS(Cart)= 0.00109837 RMS(Int)= 0.01491076 Iteration 6 RMS(Cart)= 0.00044877 RMS(Int)= 0.01501133 Iteration 7 RMS(Cart)= 0.00018334 RMS(Int)= 0.01505271 Iteration 8 RMS(Cart)= 0.00007490 RMS(Int)= 0.01506966 Iteration 9 RMS(Cart)= 0.00003060 RMS(Int)= 0.01507659 Iteration 10 RMS(Cart)= 0.00001250 RMS(Int)= 0.01507943 Iteration 11 RMS(Cart)= 0.00000511 RMS(Int)= 0.01508059 Iteration 12 RMS(Cart)= 0.00000209 RMS(Int)= 0.01508106 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.01508125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68835 -0.00008 -0.00081 -0.00021 0.00334 2.69168 R2 2.07484 -0.00029 -0.00111 0.00014 0.00338 2.07822 R3 2.07657 -0.00035 -0.00091 -0.00014 0.00371 2.08028 R4 2.06460 0.00004 -0.00012 0.00001 0.00037 2.06497 R5 2.59406 0.00117 -0.00086 0.00067 -0.00011 2.59394 R6 2.64593 -0.00012 -0.00014 -0.00027 0.00139 2.64732 R7 2.64504 -0.00064 -0.00034 0.00011 0.00045 2.64549 R8 2.63253 0.00033 -0.00035 0.00016 0.00026 2.63280 R9 2.05159 -0.00002 -0.00005 0.00002 0.00011 2.05170 R10 2.64118 -0.00008 0.00037 -0.00014 -0.00028 2.64091 R11 2.05422 -0.00001 -0.00014 -0.00001 0.00056 2.05478 R12 2.63593 0.00039 -0.00004 0.00010 0.00012 2.63605 R13 2.05276 -0.00002 -0.00011 0.00003 0.00028 2.05304 R14 2.63962 -0.00019 0.00011 -0.00013 0.00034 2.63996 R15 2.05424 0.00000 -0.00001 -0.00001 0.00004 2.05428 R16 2.05115 0.00028 -0.00003 -0.00006 0.00028 2.05144 A1 1.94121 -0.00029 -0.00028 0.00005 0.00089 1.94211 A2 1.95874 0.00016 -0.00048 0.00031 0.00024 1.95897 A3 1.85181 0.00020 0.00075 -0.00040 -0.00131 1.85050 A4 1.90299 -0.00007 -0.00016 0.00014 0.00012 1.90311 A5 1.91280 -0.00003 0.00026 -0.00011 -0.00039 1.91241 A6 1.89496 0.00004 -0.00005 -0.00002 0.00040 1.89536 A7 2.04635 -0.00210 0.00081 -0.00034 -0.00079 2.04556 A8 2.03723 0.00204 0.00009 -0.00024 -0.00122 2.03602 A9 2.15246 -0.00229 -0.00006 0.00013 -0.00056 2.15190 A10 2.09221 0.00038 0.00127 0.00007 -0.00137 2.09084 A11 2.09347 -0.00006 -0.00031 -0.00010 0.00124 2.09471 A12 2.06874 0.00001 0.00003 0.00018 0.00014 2.06888 A13 2.12091 0.00005 0.00031 -0.00008 -0.00170 2.11921 A14 2.10236 -0.00034 0.00003 0.00005 0.00005 2.10241 A15 2.08492 0.00023 -0.00019 0.00004 -0.00024 2.08468 A16 2.09579 0.00011 0.00019 -0.00009 0.00004 2.09583 A17 2.08309 0.00023 0.00017 0.00005 -0.00029 2.08280 A18 2.10024 -0.00012 0.00004 -0.00008 -0.00181 2.09843 A19 2.09980 -0.00011 -0.00016 0.00003 0.00131 2.10111 A20 2.10683 -0.00018 0.00009 -0.00013 0.00037 2.10721 A21 2.09537 0.00007 0.00007 -0.00004 -0.00023 2.09514 A22 2.08098 0.00011 -0.00016 0.00016 -0.00044 2.08054 A23 2.08742 0.00002 -0.00051 0.00007 0.00079 2.08822 A24 2.10100 -0.00037 0.00056 -0.00014 0.00006 2.10105 A25 2.09469 0.00035 -0.00002 0.00007 -0.00084 2.09385 D1 -0.82512 -0.00017 0.00971 -0.00833 0.00071 -0.82441 D2 1.31211 -0.00036 0.00895 -0.00788 0.00169 1.31379 D3 -2.90407 -0.00010 0.00909 -0.00799 0.00149 -2.90259 D4 2.26893 0.00426 0.17828 0.00000 0.00000 2.26893 D5 -0.81823 0.00141 0.12387 0.00090 0.04693 -0.77130 D6 -3.13946 -0.00144 6.39031 0.00115 0.07923 -3.06024 D7 0.01387 -0.00157 -0.03135 0.00101 0.03806 0.05193 D8 -0.05032 0.00122 0.02469 0.00029 0.03406 -0.01627 D9 3.10302 0.00110 0.02107 0.00015 -0.00711 3.09591 D10 3.12752 0.00172 -6.38699 -0.00109 -0.06813 3.05940 D11 -0.02736 0.00174 0.03461 -0.00155 -0.04232 -0.06968 D12 0.04200 -0.00127 -0.02499 -0.00016 -0.01979 0.02221 D13 -3.11289 -0.00125 -0.02144 -0.00062 0.00602 -3.10687 D14 0.02876 -0.00041 -0.00955 -0.00022 -0.02337 0.00538 D15 -3.12950 -0.00033 -0.00713 0.00029 -0.03146 3.12223 D16 -3.12494 -0.00028 -0.00582 -0.00008 0.01902 -3.10592 D17 -0.00001 -0.00020 -0.00340 0.00044 0.01093 0.01092 D18 0.00107 -0.00036 -0.00523 0.00003 -0.00157 -0.00050 D19 3.13205 0.00007 0.00210 -0.00059 -0.03491 3.09715 D20 -3.12375 -0.00045 -0.00765 -0.00049 0.00657 -3.11718 D21 0.00723 -0.00002 -0.00032 -0.00110 -0.02677 -0.01954 D22 -0.00935 0.00031 0.00484 0.00010 0.01596 0.00660 D23 3.13130 0.00051 0.00817 0.00032 -0.00959 3.12171 D24 -3.14034 -0.00012 6.41556 0.00071 0.04936 -3.09097 D25 0.00031 0.00008 0.00084 0.00093 0.02382 0.02413 D26 -0.01222 0.00051 0.01027 -0.00003 -0.00527 -0.01750 D27 -3.14057 0.00050 0.00673 0.00044 -0.03098 3.11164 D28 3.13031 0.00031 0.00697 -0.00025 0.02006 -3.13282 D29 0.00196 0.00030 0.00343 0.00022 -0.00565 -0.00369 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.153917 0.001800 NO RMS Displacement 0.038332 0.001200 NO Predicted change in Energy=-5.879529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026823 0.183433 0.091939 2 8 0 0.097069 -0.549837 1.306771 3 6 0 1.262346 -0.396922 2.015946 4 6 0 1.134156 -0.106496 3.380405 5 6 0 2.267532 0.158629 4.146053 6 6 0 3.536791 0.143776 3.561427 7 6 0 3.659415 -0.140141 2.201203 8 6 0 2.529815 -0.400444 1.421537 9 1 0 2.637156 -0.592487 0.358492 10 1 0 4.639377 -0.136546 1.730667 11 1 0 4.414154 0.391461 4.152362 12 1 0 2.155810 0.400770 5.200188 13 1 0 0.138257 -0.066998 3.810976 14 1 0 0.266162 1.234578 0.228672 15 1 0 0.572537 -0.253547 -0.721481 16 1 0 -1.082331 0.130772 -0.185909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424378 0.000000 3 C 2.387587 1.372655 0.000000 4 C 3.499420 2.360521 1.400903 0.000000 5 C 4.658382 3.643399 2.419999 1.393215 0.000000 6 C 4.973758 4.170883 2.802493 2.422408 1.397507 7 C 4.259348 3.695696 2.417891 2.787217 2.410196 8 C 2.940262 2.440029 1.399932 2.423103 2.793625 9 H 2.787452 2.711659 2.162291 3.409861 3.878971 10 H 4.955930 4.580727 3.399046 3.874159 3.398068 11 H 6.021012 5.255535 3.888407 3.406209 2.159221 12 H 5.559256 4.505637 3.402057 2.147721 1.087343 13 H 3.731113 2.550661 2.143492 1.085711 2.167256 14 H 1.099746 2.091656 2.616968 3.533456 4.528689 15 H 1.100835 2.104202 2.826641 4.142766 5.170666 16 H 1.092735 2.020472 3.259469 4.205676 5.476154 6 7 8 9 10 6 C 0.000000 7 C 1.394939 0.000000 8 C 2.426789 1.397009 0.000000 9 H 3.407377 2.155276 1.085573 0.000000 10 H 2.155448 1.087080 2.148361 2.469744 0.000000 11 H 1.086424 2.158530 3.411048 4.303408 2.488800 12 H 2.158400 3.398135 3.880725 4.965911 4.300510 13 H 3.414196 3.872373 3.397080 4.294215 4.959093 14 H 4.795218 4.158713 3.036502 2.996103 4.822963 15 H 5.223789 4.252500 2.906036 2.354543 4.750359 16 H 5.948024 5.315623 3.989194 3.828062 6.040088 11 12 13 14 15 11 H 0.000000 12 H 2.489607 0.000000 13 H 4.313934 2.493840 0.000000 14 H 5.771657 5.383491 3.813575 0.000000 15 H 6.239263 6.164499 4.557035 1.791974 0.000000 16 H 7.007132 6.290350 4.183783 1.791284 1.781327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8486922 1.5620249 1.2357638 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0792301943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766620755 A.U. after 12 cycles Convg = 0.3646D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002600836 -0.002152423 -0.001301368 2 8 -0.002715005 -0.003131177 0.000269962 3 6 0.001044301 0.012867381 -0.001017840 4 6 0.000559895 -0.002613857 0.000354935 5 6 -0.000092084 -0.001490004 0.000710325 6 6 -0.000370033 0.001416086 -0.000262528 7 6 0.000151746 0.000318498 -0.000356685 8 6 -0.000285618 -0.001734784 0.000324586 9 1 -0.000286093 -0.000516665 -0.000058583 10 1 0.000034928 -0.000328437 0.000085535 11 1 0.000199549 -0.001453335 0.000111785 12 1 0.000054222 -0.000277880 -0.000161706 13 1 -0.000000775 -0.000221089 -0.000078580 14 1 -0.000228931 -0.001484501 0.000149377 15 1 -0.000827249 0.000849834 0.001250912 16 1 0.000160312 -0.000047648 -0.000020128 ------------------------------------------------------------------- Cartesian Forces: Max 0.012867381 RMS 0.002149477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005148345 RMS 0.001213724 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 6 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.85D-04 DEPred=-5.88D-04 R=-9.95D-01 Trust test=-9.95D-01 RLast= 1.64D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00417 0.01699 0.01974 0.02121 0.02132 Eigenvalues --- 0.02150 0.02181 0.02244 0.02546 0.02655 Eigenvalues --- 0.10016 0.10686 0.14674 0.15455 0.15955 Eigenvalues --- 0.15975 0.16002 0.16121 0.16522 0.18829 Eigenvalues --- 0.21267 0.21888 0.22856 0.24760 0.29974 Eigenvalues --- 0.33752 0.34239 0.34854 0.35147 0.35252 Eigenvalues --- 0.35357 0.35717 0.36238 0.38796 0.40521 Eigenvalues --- 0.41939 0.44088 0.46018 0.46926 0.47633 Eigenvalues --- 0.546621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.76042844D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.40259 1.40259 Iteration 1 RMS(Cart)= 0.06683200 RMS(Int)= 0.00331271 Iteration 2 RMS(Cart)= 0.00379377 RMS(Int)= 0.00036571 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00036562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036562 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000786 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000817 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69168 -0.00168 -0.00468 0.00219 -0.00249 2.68919 R2 2.07822 -0.00146 -0.00475 0.00079 -0.00396 2.07426 R3 2.08028 -0.00171 -0.00520 -0.00003 -0.00523 2.07504 R4 2.06497 -0.00015 -0.00052 0.00026 -0.00027 2.06470 R5 2.59394 0.00134 0.00016 0.00657 0.00673 2.60067 R6 2.64732 -0.00041 -0.00195 -0.00267 -0.00441 2.64291 R7 2.64549 -0.00066 -0.00064 -0.00082 -0.00126 2.64423 R8 2.63280 -0.00005 -0.00037 0.00232 0.00197 2.63476 R9 2.05170 -0.00004 -0.00015 -0.00012 -0.00027 2.05142 R10 2.64091 0.00023 0.00039 -0.00144 -0.00125 2.63966 R11 2.05478 -0.00022 -0.00078 0.00003 -0.00075 2.05403 R12 2.63605 0.00007 -0.00017 0.00206 0.00167 2.63772 R13 2.05304 -0.00011 -0.00039 0.00010 -0.00029 2.05275 R14 2.63996 -0.00024 -0.00048 -0.00153 -0.00202 2.63794 R15 2.05428 -0.00001 -0.00006 -0.00010 -0.00015 2.05413 R16 2.05144 0.00012 -0.00040 0.00052 0.00013 2.05156 A1 1.94211 -0.00066 -0.00125 -0.00064 -0.00189 1.94022 A2 1.95897 0.00023 -0.00033 0.00359 0.00325 1.96222 A3 1.85050 0.00017 0.00184 0.00039 0.00223 1.85273 A4 1.90311 0.00001 -0.00016 -0.00099 -0.00116 1.90195 A5 1.91241 0.00022 0.00055 -0.00194 -0.00139 1.91102 A6 1.89536 0.00005 -0.00056 -0.00049 -0.00106 1.89431 A7 2.04556 -0.00189 0.00111 -0.00906 -0.00796 2.03761 A8 2.03602 0.00184 0.00171 0.00890 0.00879 2.04480 A9 2.15190 -0.00187 0.00079 -0.00758 -0.00861 2.14330 A10 2.09084 0.00040 0.00192 0.00297 0.00417 2.09501 A11 2.09471 -0.00015 -0.00174 -0.00114 -0.00220 2.09251 A12 2.06888 -0.00006 -0.00019 0.00131 0.00098 2.06986 A13 2.11921 0.00023 0.00238 -0.00068 0.00157 2.12078 A14 2.10241 -0.00020 -0.00007 -0.00128 -0.00124 2.10117 A15 2.08468 0.00011 0.00034 0.00115 0.00142 2.08610 A16 2.09583 0.00009 -0.00006 0.00017 0.00003 2.09586 A17 2.08280 0.00015 0.00041 0.00194 0.00220 2.08500 A18 2.09843 0.00016 0.00254 -0.00139 0.00117 2.09960 A19 2.10111 -0.00026 -0.00184 -0.00070 -0.00252 2.09859 A20 2.10721 -0.00027 -0.00052 -0.00154 -0.00198 2.10522 A21 2.09514 0.00013 0.00033 -0.00036 -0.00007 2.09507 A22 2.08054 0.00015 0.00062 0.00177 0.00234 2.08289 A23 2.08822 0.00009 -0.00111 -0.00035 -0.00093 2.08729 A24 2.10105 -0.00040 -0.00008 -0.00266 -0.00296 2.09809 A25 2.09385 0.00032 0.00118 0.00290 0.00387 2.09771 D1 -0.82441 0.00000 -0.00100 -0.05934 -0.06034 -0.88475 D2 1.31379 -0.00031 -0.00236 -0.05851 -0.06088 1.25291 D3 -2.90259 -0.00001 -0.00208 -0.05690 -0.05898 -2.96157 D4 2.26893 0.00515 0.00000 0.00000 0.00000 2.26893 D5 -0.77130 0.00081 -0.06582 -0.04929 -0.11497 -0.88627 D6 -3.06024 -0.00347 -0.11112 -0.00400 -0.11569 3.10725 D7 0.05193 -0.00251 -0.05338 -0.02337 -0.07721 -0.02527 D8 -0.01627 0.00056 -0.04777 0.04281 -0.00486 -0.02113 D9 3.09591 0.00153 0.00997 0.02344 0.03363 3.12953 D10 3.05940 0.00353 0.09555 0.01354 0.10860 -3.11519 D11 -0.06968 0.00281 0.05935 0.02294 0.08193 0.01225 D12 0.02221 -0.00101 0.02776 -0.03753 -0.00979 0.01242 D13 -3.10687 -0.00172 -0.00844 -0.02813 -0.03645 3.13986 D14 0.00538 0.00015 0.03279 -0.02025 0.01244 0.01783 D15 3.12223 0.00051 0.04412 -0.01855 0.02558 -3.13538 D16 -3.10592 -0.00084 -0.02668 -0.00034 -0.02718 -3.13310 D17 0.01092 -0.00047 -0.01534 0.00136 -0.01405 -0.00313 D18 -0.00050 -0.00040 0.00220 -0.00754 -0.00529 -0.00579 D19 3.09715 0.00076 0.04896 -0.01120 0.03780 3.13495 D20 -3.11718 -0.00077 -0.00921 -0.00927 -0.01852 -3.13570 D21 -0.01954 0.00039 0.03755 -0.01293 0.02458 0.00504 D22 0.00660 -0.00005 -0.02238 0.01276 -0.00957 -0.00297 D23 3.12171 0.00098 0.01345 0.00690 0.02029 -3.14119 D24 -3.09097 -0.00123 -0.06924 0.01644 -0.05274 3.13948 D25 0.02413 -0.00020 -0.03341 0.01059 -0.02288 0.00126 D26 -0.01750 0.00076 0.00740 0.00985 0.01713 -0.00036 D27 3.11164 0.00147 0.04345 0.00045 0.04374 -3.12781 D28 -3.13282 -0.00026 -0.02813 0.01568 -0.01249 3.13788 D29 -0.00369 0.00045 0.00792 0.00628 0.01412 0.01043 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.306465 0.001800 NO RMS Displacement 0.067083 0.001200 NO Predicted change in Energy=-8.112470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054574 0.167436 0.085949 2 8 0 0.116970 -0.559761 1.297087 3 6 0 1.272891 -0.320660 2.004649 4 6 0 1.140192 -0.040586 3.368447 5 6 0 2.276585 0.169871 4.148363 6 6 0 3.547936 0.123789 3.571537 7 6 0 3.673494 -0.141930 2.207005 8 6 0 2.542941 -0.364443 1.418984 9 1 0 2.649376 -0.583169 0.360946 10 1 0 4.658309 -0.180350 1.748493 11 1 0 4.431993 0.294077 4.179340 12 1 0 2.166774 0.381379 5.208862 13 1 0 0.143211 -0.001219 3.796155 14 1 0 0.103988 1.242147 0.243091 15 1 0 0.617352 -0.179956 -0.710028 16 1 0 -1.086016 -0.006625 -0.229630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423059 0.000000 3 C 2.383655 1.376215 0.000000 4 C 3.499362 2.367923 1.398569 0.000000 5 C 4.683750 3.650490 2.417340 1.394256 0.000000 6 C 5.012914 4.172756 2.797946 2.421878 1.396848 7 C 4.300358 3.694781 2.415738 2.788699 2.411939 8 C 2.967653 2.436872 1.399267 2.423426 2.793913 9 H 2.819642 2.699998 2.159950 3.408387 3.879507 10 H 5.009619 4.579464 3.397994 3.875685 3.399212 11 H 6.074633 5.258882 3.884212 3.406684 2.159206 12 H 5.587879 4.515466 3.399834 2.149198 1.086946 13 H 3.719300 2.560860 2.141895 1.085566 2.169010 14 H 1.097652 2.087570 2.629028 3.533691 4.595771 15 H 1.098065 2.103127 2.796247 4.114212 5.145814 16 H 1.092593 2.020890 3.264209 4.231230 5.523138 6 7 8 9 10 6 C 0.000000 7 C 1.395822 0.000000 8 C 2.425257 1.395938 0.000000 9 H 3.408092 2.156721 1.085640 0.000000 10 H 2.156135 1.087000 2.148779 2.474543 0.000000 11 H 1.086268 2.157667 3.409066 4.304348 2.487029 12 H 2.157497 3.399295 3.880841 4.966442 4.300865 13 H 3.414415 3.874029 3.397290 4.291875 4.960959 14 H 4.918339 4.302791 3.148388 3.134433 5.003157 15 H 5.197343 4.224989 2.876563 2.332099 4.730080 16 H 5.994946 5.348685 4.001910 3.825485 6.077863 11 12 13 14 15 11 H 0.000000 12 H 2.489729 0.000000 13 H 4.315979 2.497384 0.000000 14 H 5.926594 5.445631 3.764540 0.000000 15 H 6.219494 6.144027 4.534583 1.787276 0.000000 16 H 7.069501 6.348888 4.209272 1.788576 1.778283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9124569 1.5486868 1.2262605 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8268421631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767450646 A.U. after 12 cycles Convg = 0.7640D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785024 -0.001256807 -0.001043275 2 8 -0.000934442 0.000991557 0.001619018 3 6 -0.000217397 0.002413367 -0.001067846 4 6 0.000305707 -0.001931350 0.000534886 5 6 -0.000114051 -0.000009418 -0.000002973 6 6 0.000083926 -0.000048116 -0.000035746 7 6 0.000069320 0.000171159 -0.000005762 8 6 -0.000069501 -0.000173873 -0.000129627 9 1 -0.000069153 -0.000049348 -0.000082635 10 1 0.000015329 -0.000071625 -0.000004250 11 1 0.000016713 0.000025979 0.000013486 12 1 -0.000038188 0.000004626 0.000001078 13 1 -0.000056600 -0.000015019 0.000017724 14 1 -0.000013012 0.000028693 0.000009161 15 1 0.000242771 -0.000049071 0.000124512 16 1 -0.000006443 -0.000030754 0.000052249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413367 RMS 0.000630816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002710375 RMS 0.000443196 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 6 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.30D-04 DEPred=-8.11D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.5227D-01 8.2398D-01 Trust test= 1.02D+00 RLast= 2.75D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00389 0.01692 0.01961 0.02113 0.02135 Eigenvalues --- 0.02149 0.02183 0.02242 0.02543 0.02653 Eigenvalues --- 0.10003 0.10678 0.14672 0.15454 0.15958 Eigenvalues --- 0.15990 0.16007 0.16130 0.16543 0.18874 Eigenvalues --- 0.21275 0.21901 0.22910 0.24714 0.29551 Eigenvalues --- 0.33752 0.34224 0.34851 0.35147 0.35252 Eigenvalues --- 0.35357 0.35688 0.36232 0.38757 0.40553 Eigenvalues --- 0.41960 0.44028 0.46030 0.46916 0.47631 Eigenvalues --- 0.545891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.23859870D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12712 0.03894 -0.16606 Iteration 1 RMS(Cart)= 0.01272782 RMS(Int)= 0.00017889 Iteration 2 RMS(Cart)= 0.00018462 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001268 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68919 -0.00006 0.00024 -0.00015 0.00009 2.68928 R2 2.07426 0.00003 0.00006 0.00022 0.00028 2.07454 R3 2.07504 0.00007 -0.00005 0.00004 -0.00001 2.07503 R4 2.06470 0.00000 0.00003 -0.00013 -0.00010 2.06460 R5 2.60067 -0.00040 0.00084 -0.00047 0.00036 2.60103 R6 2.64291 0.00005 -0.00033 0.00004 -0.00029 2.64263 R7 2.64423 -0.00001 -0.00008 0.00019 0.00011 2.64434 R8 2.63476 -0.00005 0.00029 -0.00010 0.00019 2.63496 R9 2.05142 0.00006 -0.00002 0.00013 0.00011 2.05153 R10 2.63966 0.00016 -0.00020 0.00022 0.00002 2.63968 R11 2.05403 0.00001 0.00000 0.00000 -0.00001 2.05402 R12 2.63772 0.00005 0.00023 0.00009 0.00032 2.63804 R13 2.05275 0.00003 0.00001 0.00007 0.00008 2.05283 R14 2.63794 0.00007 -0.00020 0.00018 -0.00002 2.63792 R15 2.05413 0.00002 -0.00001 0.00002 0.00001 2.05414 R16 2.05156 0.00008 0.00006 0.00001 0.00007 2.05163 A1 1.94022 0.00003 -0.00009 -0.00009 -0.00018 1.94003 A2 1.96222 -0.00030 0.00045 -0.00098 -0.00052 1.96170 A3 1.85273 0.00000 0.00007 -0.00030 -0.00024 1.85249 A4 1.90195 0.00004 -0.00013 -0.00009 -0.00021 1.90174 A5 1.91102 0.00004 -0.00024 0.00035 0.00011 1.91114 A6 1.89431 0.00020 -0.00007 0.00117 0.00110 1.89541 A7 2.03761 -0.00060 -0.00114 -0.00072 -0.00186 2.03574 A8 2.04480 0.00044 0.00091 0.00041 0.00128 2.04608 A9 2.14330 -0.00054 -0.00119 -0.00045 -0.00168 2.14162 A10 2.09501 0.00009 0.00030 0.00006 0.00032 2.09533 A11 2.09251 -0.00005 -0.00007 -0.00011 -0.00018 2.09233 A12 2.06986 0.00002 0.00015 0.00003 0.00019 2.07005 A13 2.12078 0.00004 -0.00008 0.00006 -0.00001 2.12077 A14 2.10117 0.00002 -0.00015 0.00020 0.00004 2.10121 A15 2.08610 -0.00005 0.00014 -0.00039 -0.00025 2.08585 A16 2.09586 0.00003 0.00001 0.00019 0.00021 2.09607 A17 2.08500 0.00001 0.00023 -0.00017 0.00006 2.08506 A18 2.09960 -0.00001 -0.00015 0.00013 0.00000 2.09959 A19 2.09859 0.00000 -0.00010 0.00004 -0.00005 2.09853 A20 2.10522 -0.00005 -0.00019 0.00006 -0.00014 2.10508 A21 2.09507 0.00004 -0.00005 -0.00001 -0.00004 2.09502 A22 2.08289 0.00001 0.00022 -0.00006 0.00018 2.08306 A23 2.08729 -0.00001 0.00001 -0.00008 -0.00006 2.08723 A24 2.09809 -0.00008 -0.00037 0.00003 -0.00033 2.09777 A25 2.09771 0.00009 0.00035 0.00004 0.00039 2.09811 D1 -0.88475 -0.00005 -0.00755 -0.02173 -0.02929 -0.91404 D2 1.25291 -0.00020 -0.00746 -0.02262 -0.03008 1.22284 D3 -2.96157 -0.00012 -0.00725 -0.02193 -0.02918 -2.99074 D4 2.26893 0.00271 0.00000 0.00000 0.00000 2.26893 D5 -0.88627 0.00182 -0.00682 0.00144 -0.00537 -0.89165 D6 3.10725 -0.00044 -0.00155 -0.00074 -0.00233 3.10493 D7 -0.02527 -0.00050 -0.00349 0.00122 -0.00230 -0.02758 D8 -0.02113 0.00043 0.00504 -0.00213 0.00292 -0.01821 D9 3.12953 0.00037 0.00309 -0.00017 0.00294 3.13247 D10 -3.11519 0.00047 0.00249 -0.00057 0.00189 -3.11329 D11 0.01225 0.00052 0.00339 -0.00127 0.00209 0.01435 D12 0.01242 -0.00045 -0.00453 0.00091 -0.00362 0.00880 D13 3.13986 -0.00039 -0.00364 0.00021 -0.00342 3.13644 D14 0.01783 -0.00016 -0.00230 0.00172 -0.00058 0.01725 D15 -3.13538 -0.00011 -0.00197 0.00168 -0.00029 -3.13567 D16 -3.13310 -0.00010 -0.00030 -0.00029 -0.00060 -3.13370 D17 -0.00313 -0.00005 0.00003 -0.00033 -0.00031 -0.00344 D18 -0.00579 -0.00009 -0.00093 -0.00010 -0.00103 -0.00682 D19 3.13495 0.00002 -0.00099 0.00038 -0.00061 3.13434 D20 -3.13570 -0.00014 -0.00126 -0.00006 -0.00132 -3.13702 D21 0.00504 -0.00003 -0.00132 0.00042 -0.00090 0.00414 D22 -0.00297 0.00007 0.00143 -0.00113 0.00031 -0.00266 D23 -3.14119 0.00018 0.00099 0.00167 0.00265 -3.13853 D24 3.13948 -0.00004 0.00149 -0.00161 -0.00011 3.13936 D25 0.00126 0.00007 0.00105 0.00119 0.00223 0.00349 D26 -0.00036 0.00020 0.00130 0.00072 0.00202 0.00165 D27 -3.12781 0.00014 0.00042 0.00142 0.00182 -3.12599 D28 3.13788 0.00009 0.00174 -0.00206 -0.00032 3.13756 D29 0.01043 0.00003 0.00086 -0.00136 -0.00051 0.00992 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.055304 0.001800 NO RMS Displacement 0.012734 0.001200 NO Predicted change in Energy=-7.268537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054470 0.169596 0.086918 2 8 0 0.115528 -0.558250 1.297939 3 6 0 1.271448 -0.317798 2.005421 4 6 0 1.140397 -0.037244 3.369124 5 6 0 2.278030 0.171540 4.147865 6 6 0 3.548768 0.122568 3.569904 7 6 0 3.672715 -0.145599 2.205530 8 6 0 2.540991 -0.367292 1.418973 9 1 0 2.645646 -0.589621 0.361469 10 1 0 4.657207 -0.188699 1.746735 11 1 0 4.433715 0.292118 4.176693 12 1 0 2.169395 0.383717 5.208347 13 1 0 0.143882 0.003841 3.797902 14 1 0 0.074722 1.247358 0.250951 15 1 0 0.639476 -0.157448 -0.698715 16 1 0 -1.076029 -0.028787 -0.245808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423106 0.000000 3 C 2.382491 1.376407 0.000000 4 C 3.499052 2.368884 1.398417 0.000000 5 C 4.683145 3.651176 2.417173 1.394359 0.000000 6 C 5.011659 4.172825 2.797805 2.422004 1.396858 7 C 4.298811 3.694263 2.415736 2.788965 2.412133 8 C 2.966317 2.435977 1.399325 2.423569 2.793982 9 H 2.818229 2.698047 2.159835 3.408355 3.879600 10 H 5.008320 4.578737 3.398081 3.875957 3.399364 11 H 6.073308 5.259000 3.884116 3.406845 2.159247 12 H 5.587527 4.516299 3.399583 2.149135 1.086942 13 H 3.719975 2.562530 2.141925 1.085624 2.169144 14 H 1.097802 2.087599 2.638187 3.536788 4.604116 15 H 1.098061 2.102805 2.781628 4.100328 5.126639 16 H 1.092541 2.020717 3.265304 4.240325 5.531203 6 7 8 9 10 6 C 0.000000 7 C 1.395991 0.000000 8 C 2.425300 1.395930 0.000000 9 H 3.408356 2.156986 1.085678 0.000000 10 H 2.156263 1.087003 2.148882 2.475092 0.000000 11 H 1.086311 2.157823 3.409141 4.304717 2.487132 12 H 2.157630 3.399567 3.880908 4.966530 4.301119 13 H 3.414575 3.874357 3.397524 4.291863 4.961296 14 H 4.934531 4.325074 3.170781 3.161701 5.029791 15 H 5.173345 4.199443 2.853839 2.309867 4.703549 16 H 5.997609 5.345398 3.996113 3.812373 6.071721 11 12 13 14 15 11 H 0.000000 12 H 2.489949 0.000000 13 H 4.316162 2.497271 0.000000 14 H 5.943463 5.450624 3.759252 0.000000 15 H 6.194188 6.125919 4.526719 1.787258 0.000000 16 H 7.072396 6.360090 4.223842 1.788727 1.778942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9112857 1.5490944 1.2265711 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8367914927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767459479 A.U. after 10 cycles Convg = 0.4048D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740554 -0.001264072 -0.000982617 2 8 -0.000869442 0.001103921 0.001574077 3 6 -0.000118656 0.001918519 -0.001096190 4 6 0.000231318 -0.001767164 0.000495933 5 6 -0.000098709 0.000032200 -0.000050917 6 6 0.000055466 -0.000031439 -0.000064835 7 6 0.000016038 0.000039166 0.000056625 8 6 0.000021667 0.000012301 0.000000534 9 1 0.000002062 -0.000025598 -0.000012928 10 1 0.000009332 -0.000015458 -0.000015557 11 1 -0.000007532 -0.000000447 0.000002086 12 1 -0.000011312 0.000009725 0.000002969 13 1 -0.000024355 -0.000001299 0.000000918 14 1 0.000004759 -0.000003345 -0.000000257 15 1 0.000039225 0.000001832 0.000064773 16 1 0.000009583 -0.000008841 0.000025385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918519 RMS 0.000575887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002479281 RMS 0.000387566 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 6 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.83D-06 DEPred=-7.27D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 5.23D-02 DXNew= 4.2426D-01 1.5699D-01 Trust test= 1.22D+00 RLast= 5.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00324 0.01680 0.01962 0.02092 0.02136 Eigenvalues --- 0.02156 0.02187 0.02242 0.02592 0.02657 Eigenvalues --- 0.09941 0.10680 0.14673 0.15507 0.15958 Eigenvalues --- 0.15985 0.16009 0.16099 0.16503 0.18774 Eigenvalues --- 0.21260 0.21897 0.22891 0.24504 0.30370 Eigenvalues --- 0.33752 0.34239 0.34843 0.35146 0.35253 Eigenvalues --- 0.35357 0.35682 0.36217 0.38538 0.40706 Eigenvalues --- 0.41927 0.44187 0.45987 0.46999 0.47688 Eigenvalues --- 0.528751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.50764090D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24673 -0.25808 -0.00069 0.01204 Iteration 1 RMS(Cart)= 0.00312094 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68928 0.00002 0.00001 0.00005 0.00006 2.68934 R2 2.07454 0.00000 0.00007 0.00001 0.00009 2.07463 R3 2.07503 -0.00002 0.00001 -0.00015 -0.00013 2.07490 R4 2.06460 -0.00002 -0.00003 -0.00006 -0.00009 2.06452 R5 2.60103 -0.00026 0.00001 -0.00051 -0.00049 2.60054 R6 2.64263 0.00006 -0.00004 0.00018 0.00014 2.64277 R7 2.64434 0.00005 0.00004 0.00009 0.00013 2.64447 R8 2.63496 -0.00007 0.00002 -0.00019 -0.00017 2.63479 R9 2.05153 0.00002 0.00003 0.00004 0.00007 2.05160 R10 2.63968 0.00006 0.00002 0.00011 0.00013 2.63981 R11 2.05402 0.00001 0.00000 0.00002 0.00002 2.05404 R12 2.63804 -0.00005 0.00006 -0.00016 -0.00010 2.63794 R13 2.05283 -0.00001 0.00002 -0.00004 -0.00002 2.05281 R14 2.63792 0.00001 0.00002 0.00000 0.00002 2.63794 R15 2.05414 0.00002 0.00000 0.00005 0.00005 2.05419 R16 2.05163 0.00002 0.00001 0.00003 0.00004 2.05167 A1 1.94003 0.00000 -0.00003 -0.00006 -0.00010 1.93994 A2 1.96170 -0.00008 -0.00017 -0.00009 -0.00026 1.96144 A3 1.85249 -0.00001 -0.00007 -0.00005 -0.00012 1.85237 A4 1.90174 0.00001 -0.00004 -0.00011 -0.00015 1.90159 A5 1.91114 0.00002 0.00005 0.00007 0.00012 1.91126 A6 1.89541 0.00006 0.00028 0.00026 0.00053 1.89594 A7 2.03574 -0.00001 -0.00036 0.00039 0.00003 2.03578 A8 2.04608 0.00008 0.00023 0.00007 0.00031 2.04639 A9 2.14162 -0.00006 -0.00031 0.00011 -0.00019 2.14143 A10 2.09533 -0.00003 0.00005 -0.00019 -0.00014 2.09519 A11 2.09233 0.00000 -0.00003 0.00005 0.00001 2.09234 A12 2.07005 -0.00001 0.00003 -0.00010 -0.00007 2.06998 A13 2.12077 0.00001 0.00000 0.00006 0.00006 2.12083 A14 2.10121 0.00002 0.00002 0.00007 0.00009 2.10130 A15 2.08585 -0.00002 -0.00007 -0.00006 -0.00013 2.08572 A16 2.09607 0.00000 0.00005 0.00000 0.00005 2.09612 A17 2.08506 0.00000 -0.00001 -0.00001 -0.00002 2.08504 A18 2.09959 -0.00001 0.00001 -0.00001 0.00000 2.09959 A19 2.09853 0.00000 0.00000 0.00003 0.00002 2.09856 A20 2.10508 -0.00002 -0.00002 -0.00003 -0.00005 2.10504 A21 2.09502 0.00002 -0.00001 0.00014 0.00013 2.09515 A22 2.08306 -0.00001 0.00002 -0.00010 -0.00008 2.08298 A23 2.08723 0.00003 -0.00001 0.00013 0.00012 2.08734 A24 2.09777 -0.00001 -0.00005 0.00005 0.00001 2.09777 A25 2.09811 -0.00001 0.00006 -0.00020 -0.00013 2.09798 D1 -0.91404 0.00000 -0.00655 -0.00066 -0.00721 -0.92125 D2 1.22284 -0.00005 -0.00675 -0.00091 -0.00766 1.21518 D3 -2.99074 -0.00002 -0.00655 -0.00068 -0.00723 -2.99798 D4 2.26893 0.00248 0.00000 0.00000 0.00000 2.26893 D5 -0.89165 0.00171 -0.00059 -0.00036 -0.00095 -0.89260 D6 3.10493 -0.00037 -0.00021 0.00036 0.00015 3.10508 D7 -0.02758 -0.00044 -0.00015 -0.00028 -0.00043 -0.02801 D8 -0.01821 0.00037 0.00036 0.00072 0.00108 -0.01713 D9 3.13247 0.00031 0.00043 0.00007 0.00050 3.13297 D10 -3.11329 0.00042 0.00006 0.00039 0.00045 -3.11285 D11 0.01435 0.00046 0.00010 -0.00037 -0.00027 0.01408 D12 0.00880 -0.00036 -0.00054 0.00002 -0.00053 0.00827 D13 3.13644 -0.00033 -0.00050 -0.00074 -0.00125 3.13520 D14 0.01725 -0.00016 0.00000 -0.00106 -0.00106 0.01619 D15 -3.13567 -0.00011 0.00002 -0.00047 -0.00045 -3.13612 D16 -3.13370 -0.00009 -0.00007 -0.00039 -0.00046 -3.13416 D17 -0.00344 -0.00004 -0.00005 0.00020 0.00015 -0.00329 D18 -0.00682 -0.00006 -0.00018 0.00066 0.00048 -0.00634 D19 3.13434 0.00003 -0.00016 0.00067 0.00051 3.13485 D20 -3.13702 -0.00012 -0.00019 0.00006 -0.00013 -3.13715 D21 0.00414 -0.00002 -0.00018 0.00008 -0.00010 0.00404 D22 -0.00266 0.00007 -0.00001 0.00009 0.00008 -0.00258 D23 -3.13853 0.00013 0.00054 -0.00010 0.00044 -3.13809 D24 3.13936 -0.00003 -0.00002 0.00007 0.00005 3.13941 D25 0.00349 0.00003 0.00052 -0.00011 0.00041 0.00390 D26 0.00165 0.00014 0.00037 -0.00042 -0.00005 0.00160 D27 -3.12599 0.00011 0.00033 0.00034 0.00066 -3.12533 D28 3.13756 0.00009 -0.00018 -0.00024 -0.00041 3.13715 D29 0.00992 0.00005 -0.00022 0.00052 0.00030 0.01023 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014112 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-4.695528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054673 0.170213 0.087102 2 8 0 0.115425 -0.557677 1.298119 3 6 0 1.271125 -0.317245 2.005460 4 6 0 1.140505 -0.036709 3.369285 5 6 0 2.278303 0.172211 4.147593 6 6 0 3.549029 0.122194 3.569531 7 6 0 3.672674 -0.146605 2.205310 8 6 0 2.540685 -0.367802 1.418979 9 1 0 2.645221 -0.591242 0.361676 10 1 0 4.657083 -0.190957 1.746388 11 1 0 4.434120 0.291405 4.176191 12 1 0 2.169835 0.384769 5.208027 13 1 0 0.144045 0.004765 3.798249 14 1 0 0.067254 1.248633 0.252668 15 1 0 0.644520 -0.151669 -0.695907 16 1 0 -1.073730 -0.034284 -0.249420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423137 0.000000 3 C 2.382320 1.376146 0.000000 4 C 3.499142 2.368950 1.398493 0.000000 5 C 4.682986 3.651065 2.417170 1.394272 0.000000 6 C 5.011615 4.172669 2.797905 2.422052 1.396926 7 C 4.298871 3.694048 2.415884 2.789049 2.412131 8 C 2.966351 2.435682 1.399393 2.423597 2.793885 9 H 2.818622 2.697762 2.159917 3.408429 3.879518 10 H 5.008424 4.578436 3.398202 3.876068 3.399451 11 H 6.073268 5.258836 3.884207 3.406854 2.159299 12 H 5.587337 4.516213 3.399550 2.148984 1.086953 13 H 3.720144 2.562774 2.141983 1.085662 2.169132 14 H 1.097847 2.087593 2.640750 3.537976 4.606285 15 H 1.097990 2.102600 2.778027 4.096951 5.121879 16 H 1.092495 2.020621 3.265409 4.242390 5.532856 6 7 8 9 10 6 C 0.000000 7 C 1.395937 0.000000 8 C 2.425227 1.395938 0.000000 9 H 3.408254 2.156931 1.085699 0.000000 10 H 2.156315 1.087031 2.148862 2.474923 0.000000 11 H 1.086303 2.157782 3.409086 4.304620 2.487233 12 H 2.157728 3.399587 3.880822 4.966458 4.301256 13 H 3.414677 3.874479 3.397590 4.291985 4.961446 14 H 4.938947 4.331114 3.176634 3.169058 5.036878 15 H 5.167702 4.193663 2.848667 2.305322 4.697554 16 H 5.998231 5.344780 3.994845 3.809755 6.070421 11 12 13 14 15 11 H 0.000000 12 H 2.490058 0.000000 13 H 4.316219 2.497138 0.000000 14 H 5.948095 5.451851 3.758224 0.000000 15 H 6.188273 6.121339 4.524642 1.787142 0.000000 16 H 7.073084 6.362393 4.227071 1.788803 1.779188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9111562 1.5491486 1.2266264 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8417890408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767459978 A.U. after 7 cycles Convg = 0.9086D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778870 -0.001244824 -0.000905243 2 8 -0.001031280 0.001056936 0.001481454 3 6 0.000103262 0.001892879 -0.000983028 4 6 0.000148563 -0.001692775 0.000379608 5 6 -0.000016586 -0.000015000 -0.000004188 6 6 0.000009747 0.000007200 -0.000012262 7 6 0.000005644 0.000008727 0.000011788 8 6 0.000009631 -0.000005908 0.000018665 9 1 -0.000001866 0.000000209 -0.000000689 10 1 -0.000003976 -0.000002536 0.000000307 11 1 -0.000005542 0.000005851 0.000007119 12 1 0.000004060 0.000006627 -0.000000718 13 1 -0.000000579 0.000003423 -0.000003698 14 1 -0.000000574 -0.000013687 0.000001159 15 1 -0.000003402 -0.000003074 0.000008726 16 1 0.000004029 -0.000004046 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892879 RMS 0.000557987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002435987 RMS 0.000378880 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 6 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.00D-07 DEPred=-4.70D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.31D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00317 0.01688 0.01961 0.02107 0.02136 Eigenvalues --- 0.02167 0.02229 0.02257 0.02528 0.02659 Eigenvalues --- 0.09891 0.10681 0.14702 0.15465 0.15849 Eigenvalues --- 0.15963 0.16009 0.16018 0.16511 0.18757 Eigenvalues --- 0.21277 0.21842 0.22609 0.24378 0.30165 Eigenvalues --- 0.33766 0.34248 0.34831 0.35143 0.35255 Eigenvalues --- 0.35362 0.35704 0.36228 0.37969 0.40095 Eigenvalues --- 0.41931 0.44084 0.46066 0.46887 0.47688 Eigenvalues --- 0.526131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.30715318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07701 -0.07886 -0.00204 -0.00141 0.00530 Iteration 1 RMS(Cart)= 0.00014701 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68934 0.00002 0.00000 0.00005 0.00005 2.68939 R2 2.07463 -0.00001 0.00000 -0.00002 -0.00002 2.07461 R3 2.07490 -0.00001 -0.00001 -0.00002 -0.00003 2.07487 R4 2.06452 0.00000 -0.00001 -0.00001 -0.00002 2.06450 R5 2.60054 -0.00005 -0.00006 -0.00011 -0.00017 2.60037 R6 2.64277 0.00001 0.00002 0.00003 0.00005 2.64282 R7 2.64447 0.00001 0.00001 -0.00001 0.00000 2.64447 R8 2.63479 -0.00001 -0.00002 -0.00002 -0.00004 2.63475 R9 2.05160 0.00000 0.00001 -0.00001 0.00000 2.05160 R10 2.63981 0.00000 0.00002 0.00000 0.00002 2.63983 R11 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63794 -0.00001 -0.00002 -0.00002 -0.00003 2.63790 R13 2.05281 0.00000 0.00000 0.00000 0.00000 2.05282 R14 2.63794 0.00001 0.00001 0.00002 0.00002 2.63796 R15 2.05419 0.00000 0.00000 -0.00001 -0.00001 2.05419 R16 2.05167 0.00000 0.00000 0.00001 0.00001 2.05168 A1 1.93994 -0.00001 0.00000 -0.00006 -0.00006 1.93987 A2 1.96144 0.00000 -0.00003 0.00001 -0.00002 1.96142 A3 1.85237 0.00000 -0.00001 0.00000 -0.00001 1.85236 A4 1.90159 0.00000 -0.00001 0.00003 0.00002 1.90161 A5 1.91126 0.00000 0.00002 0.00001 0.00002 1.91128 A6 1.89594 0.00000 0.00004 0.00001 0.00005 1.89600 A7 2.03578 0.00004 0.00004 0.00010 0.00014 2.03592 A8 2.04639 0.00000 -0.00001 0.00003 0.00002 2.04642 A9 2.14143 0.00002 0.00002 0.00004 0.00006 2.14149 A10 2.09519 -0.00003 -0.00002 -0.00007 -0.00008 2.09511 A11 2.09234 0.00002 0.00000 0.00003 0.00004 2.09238 A12 2.06998 -0.00001 -0.00001 -0.00004 -0.00005 2.06994 A13 2.12083 -0.00001 0.00001 0.00000 0.00001 2.12084 A14 2.10130 0.00001 0.00001 0.00001 0.00002 2.10132 A15 2.08572 0.00000 -0.00001 0.00004 0.00002 2.08574 A16 2.09612 -0.00001 0.00000 -0.00005 -0.00005 2.09607 A17 2.08504 -0.00001 -0.00001 -0.00002 -0.00003 2.08501 A18 2.09959 0.00000 0.00000 -0.00004 -0.00004 2.09955 A19 2.09856 0.00001 0.00000 0.00006 0.00007 2.09862 A20 2.10504 0.00000 0.00000 0.00000 0.00000 2.10504 A21 2.09515 0.00000 0.00001 0.00003 0.00004 2.09519 A22 2.08298 0.00000 -0.00001 -0.00003 -0.00004 2.08294 A23 2.08734 0.00002 0.00001 0.00004 0.00005 2.08739 A24 2.09777 -0.00001 0.00001 -0.00004 -0.00003 2.09775 A25 2.09798 -0.00001 -0.00002 0.00000 -0.00002 2.09796 D1 -0.92125 0.00000 -0.00027 -0.00013 -0.00040 -0.92165 D2 1.21518 0.00000 -0.00031 -0.00013 -0.00044 1.21474 D3 -2.99798 0.00000 -0.00028 -0.00011 -0.00039 -2.99837 D4 2.26893 0.00244 0.00000 0.00000 0.00000 2.26893 D5 -0.89260 0.00169 0.00014 -0.00006 0.00007 -0.89252 D6 3.10508 -0.00038 0.00005 -0.00011 -0.00007 3.10502 D7 -0.02801 -0.00043 0.00007 -0.00003 0.00005 -0.02796 D8 -0.01713 0.00035 -0.00008 -0.00006 -0.00014 -0.01727 D9 3.13297 0.00030 -0.00006 0.00003 -0.00003 3.13294 D10 -3.11285 0.00041 -0.00003 -0.00011 -0.00014 -3.11299 D11 0.01408 0.00046 -0.00012 0.00015 0.00003 0.01411 D12 0.00827 -0.00035 0.00011 -0.00017 -0.00006 0.00821 D13 3.13520 -0.00031 0.00002 0.00009 0.00011 3.13530 D14 0.01619 -0.00013 -0.00001 0.00028 0.00027 0.01646 D15 -3.13612 -0.00009 0.00003 0.00001 0.00004 -3.13608 D16 -3.13416 -0.00008 -0.00003 0.00019 0.00016 -3.13400 D17 -0.00329 -0.00004 0.00001 -0.00008 -0.00007 -0.00336 D18 -0.00634 -0.00008 0.00007 -0.00027 -0.00020 -0.00654 D19 3.13485 0.00002 0.00008 -0.00023 -0.00015 3.13470 D20 -3.13715 -0.00011 0.00003 0.00000 0.00003 -3.13712 D21 0.00404 -0.00002 0.00004 0.00004 0.00008 0.00412 D22 -0.00258 0.00007 -0.00004 0.00004 0.00000 -0.00259 D23 -3.13809 0.00012 0.00000 0.00006 0.00006 -3.13803 D24 3.13941 -0.00003 -0.00005 0.00000 -0.00005 3.13936 D25 0.00390 0.00003 -0.00001 0.00002 0.00001 0.00392 D26 0.00160 0.00015 -0.00005 0.00018 0.00013 0.00173 D27 -3.12533 0.00010 0.00004 -0.00008 -0.00004 -3.12536 D28 3.13715 0.00010 -0.00009 0.00016 0.00007 3.13722 D29 0.01023 0.00005 0.00000 -0.00010 -0.00010 0.01012 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.669925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,15) 1.098 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3761 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3985 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3943 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.1501 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.3824 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1331 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.953 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5069 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6295 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6414 -DE/DX = 0.0 ! ! A8 A(2,3,4) 117.2496 -DE/DX = 0.0 ! ! A9 A(2,3,8) 122.6949 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0456 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8822 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.6013 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5146 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3956 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5028 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0988 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4639 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2976 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2385 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6097 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0434 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.346 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5959 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.1935 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.2053 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -52.7835 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 69.6244 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -171.7713 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 130.0 -DE/DX = 0.0024 ! ! D5 D(1,2,3,8) -51.1422 -DE/DX = 0.0017 ! ! D6 D(2,3,4,5) 177.9081 -DE/DX = -0.0004 ! ! D7 D(2,3,4,13) -1.6046 -DE/DX = -0.0004 ! ! D8 D(8,3,4,5) -0.9814 -DE/DX = 0.0003 ! ! D9 D(8,3,4,13) 179.5058 -DE/DX = 0.0003 ! ! D10 D(2,3,8,7) -178.3529 -DE/DX = 0.0004 ! ! D11 D(2,3,8,9) 0.8066 -DE/DX = 0.0005 ! ! D12 D(4,3,8,7) 0.474 -DE/DX = -0.0004 ! ! D13 D(4,3,8,9) 179.6336 -DE/DX = -0.0003 ! ! D14 D(3,4,5,6) 0.9275 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) -179.6865 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.5743 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) -0.1883 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.3634 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.6135 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7457 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2312 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1481 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) -179.7995 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.875 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2236 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0915 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.068 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.7454 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) 0.5859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04487211 RMS(Int)= 0.01338785 Iteration 2 RMS(Cart)= 0.00144878 RMS(Int)= 0.01334193 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.01334193 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01334193 Iteration 1 RMS(Cart)= 0.01849530 RMS(Int)= 0.00546035 Iteration 2 RMS(Cart)= 0.00759360 RMS(Int)= 0.00608380 Iteration 3 RMS(Cart)= 0.00310904 RMS(Int)= 0.00664177 Iteration 4 RMS(Cart)= 0.00127204 RMS(Int)= 0.00690744 Iteration 5 RMS(Cart)= 0.00052032 RMS(Int)= 0.00702149 Iteration 6 RMS(Cart)= 0.00021282 RMS(Int)= 0.00706898 Iteration 7 RMS(Cart)= 0.00008704 RMS(Int)= 0.00708854 Iteration 8 RMS(Cart)= 0.00003560 RMS(Int)= 0.00709656 Iteration 9 RMS(Cart)= 0.00001456 RMS(Int)= 0.00709985 Iteration 10 RMS(Cart)= 0.00000595 RMS(Int)= 0.00710119 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00710174 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00710197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073752 0.201865 0.124606 2 8 0 0.153162 -0.631560 1.256313 3 6 0 1.296932 -0.388707 1.981835 4 6 0 1.140231 -0.043135 3.328067 5 6 0 2.262899 0.203583 4.117281 6 6 0 3.543919 0.138495 3.563928 7 6 0 3.692665 -0.177628 2.212395 8 6 0 2.575908 -0.436801 1.415880 9 1 0 2.699681 -0.690307 0.367422 10 1 0 4.684772 -0.226365 1.770801 11 1 0 4.417117 0.338681 4.178407 12 1 0 2.134458 0.460431 5.165696 13 1 0 0.135829 0.014741 3.736167 14 1 0 -0.020589 1.264404 0.397720 15 1 0 0.638487 0.006355 -0.688555 16 1 0 -1.080298 -0.034051 -0.228713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423673 0.000000 3 C 2.382613 1.376070 0.000000 4 C 3.434521 2.369116 1.398683 0.000000 5 C 4.626163 3.651519 2.417443 1.394314 0.000000 6 C 4.992043 4.173164 2.798198 2.422052 1.396943 7 C 4.323051 3.694350 2.416040 2.788858 2.412083 8 C 3.015954 2.435794 1.399428 2.423345 2.793856 9 H 2.923501 2.697839 2.159860 3.408245 3.879595 10 H 5.053404 4.578686 3.398287 3.875877 3.399455 11 H 6.051440 5.259402 3.884531 3.406882 2.159316 12 H 5.509594 4.516774 3.399920 2.149173 1.087033 13 H 3.622473 2.562749 2.142104 1.085688 2.169178 14 H 1.098366 2.088552 2.641602 3.412344 4.491635 15 H 1.098517 2.103565 2.778598 4.048141 5.076777 16 H 1.092532 2.020827 3.265505 4.193031 5.488269 6 7 8 9 10 6 C 0.000000 7 C 1.395958 0.000000 8 C 2.425308 1.395977 0.000000 9 H 3.408416 2.157031 1.085748 0.000000 10 H 2.156380 1.087041 2.148851 2.474935 0.000000 11 H 1.086340 2.157918 3.409249 4.304882 2.487465 12 H 2.157750 3.399575 3.880853 4.966599 4.301291 13 H 3.414683 3.874270 3.397294 4.291721 4.961218 14 H 4.898802 4.377300 3.266886 3.349878 5.123297 15 H 5.151951 4.216320 2.894587 2.418459 4.740782 16 H 5.983083 5.362909 4.029236 3.882562 6.105004 11 12 13 14 15 11 H 0.000000 12 H 2.489999 0.000000 13 H 4.316241 2.497340 0.000000 14 H 5.902863 5.293788 3.568102 0.000000 15 H 6.170559 6.059402 4.453189 1.788033 0.000000 16 H 7.055722 6.299112 4.147484 1.789242 1.779694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8640178 1.5489609 1.2372777 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8574128928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766664211 A.U. after 12 cycles Convg = 0.5374D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309897 -0.000852179 -0.000719659 2 8 -0.001642302 -0.002401167 0.000273826 3 6 0.000086451 0.008624931 -0.000909222 4 6 0.000857084 -0.003094535 0.000660272 5 6 0.000202143 -0.000065320 0.000577233 6 6 -0.000410057 0.000224025 -0.000085437 7 6 0.000158778 -0.000258314 -0.000157766 8 6 -0.000392060 -0.001785470 0.000184660 9 1 -0.000436760 -0.000233877 -0.000279520 10 1 0.000000704 0.000017437 0.000024126 11 1 -0.000011264 -0.000063317 0.000008543 12 1 0.000074923 0.000008909 -0.000003451 13 1 0.000021074 -0.000087131 0.000026699 14 1 -0.000058472 -0.000224312 -0.000005218 15 1 0.000286794 0.000126137 0.000444208 16 1 -0.000046931 0.000064183 -0.000039294 ------------------------------------------------------------------- Cartesian Forces: Max 0.008624931 RMS 0.001459628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002933453 RMS 0.000807581 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 7 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.01688 0.01961 0.02107 0.02136 Eigenvalues --- 0.02167 0.02229 0.02257 0.02526 0.02658 Eigenvalues --- 0.09890 0.10682 0.14701 0.15464 0.15849 Eigenvalues --- 0.15962 0.16009 0.16017 0.16510 0.18757 Eigenvalues --- 0.21269 0.21838 0.22594 0.24375 0.30168 Eigenvalues --- 0.33766 0.34247 0.34831 0.35143 0.35255 Eigenvalues --- 0.35362 0.35704 0.36227 0.37969 0.40089 Eigenvalues --- 0.41929 0.44084 0.46065 0.46885 0.47688 Eigenvalues --- 0.526031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-9.87288122D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.01889 1.01889 Iteration 1 RMS(Cart)= 0.07930429 RMS(Int)= 0.01846424 Iteration 2 RMS(Cart)= 0.00481718 RMS(Int)= 0.01807752 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.01807752 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.01807752 Iteration 1 RMS(Cart)= 0.03953493 RMS(Int)= 0.01176184 Iteration 2 RMS(Cart)= 0.01638886 RMS(Int)= 0.01309832 Iteration 3 RMS(Cart)= 0.00672315 RMS(Int)= 0.01430013 Iteration 4 RMS(Cart)= 0.00275128 RMS(Int)= 0.01487256 Iteration 5 RMS(Cart)= 0.00112518 RMS(Int)= 0.01511825 Iteration 6 RMS(Cart)= 0.00046006 RMS(Int)= 0.01522052 Iteration 7 RMS(Cart)= 0.00018809 RMS(Int)= 0.01526262 Iteration 8 RMS(Cart)= 0.00007689 RMS(Int)= 0.01527989 Iteration 9 RMS(Cart)= 0.00003144 RMS(Int)= 0.01528695 Iteration 10 RMS(Cart)= 0.00001285 RMS(Int)= 0.01528984 Iteration 11 RMS(Cart)= 0.00000525 RMS(Int)= 0.01529102 Iteration 12 RMS(Cart)= 0.00000215 RMS(Int)= 0.01529151 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.01529170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69035 -0.00049 -0.00109 0.00009 0.00346 2.69381 R2 2.07561 -0.00022 -0.00109 0.00008 0.00359 2.07920 R3 2.07590 -0.00016 -0.00088 -0.00013 0.00376 2.07965 R4 2.06459 0.00004 0.00002 -0.00010 0.00032 2.06490 R5 2.60039 0.00073 0.00065 -0.00075 0.00001 2.60040 R6 2.64313 0.00006 -0.00051 0.00026 0.00123 2.64435 R7 2.64454 -0.00074 -0.00020 0.00016 0.00025 2.64479 R8 2.63487 0.00024 0.00009 -0.00024 0.00018 2.63505 R9 2.05165 -0.00001 -0.00012 0.00007 0.00015 2.05180 R10 2.63984 -0.00007 -0.00016 0.00016 -0.00007 2.63977 R11 2.05420 -0.00001 -0.00018 0.00002 0.00056 2.05476 R12 2.63798 0.00023 0.00006 -0.00017 0.00044 2.63842 R13 2.05288 -0.00002 -0.00005 -0.00002 0.00027 2.05315 R14 2.63801 -0.00005 -0.00009 0.00006 0.00031 2.63832 R15 2.05421 -0.00001 -0.00007 0.00005 0.00006 2.05427 R16 2.05177 0.00027 -0.00013 0.00004 0.00029 2.05206 A1 1.94007 -0.00011 -0.00003 -0.00013 0.00074 1.94081 A2 1.96157 -0.00045 0.00014 -0.00028 0.00050 1.96207 A3 1.85199 0.00030 0.00051 -0.00015 -0.00133 1.85066 A4 1.90165 -0.00003 0.00009 -0.00011 0.00018 1.90183 A5 1.91123 -0.00002 -0.00010 0.00017 -0.00019 1.91104 A6 1.89602 0.00033 -0.00062 0.00054 0.00004 1.89605 A7 2.03564 -0.00279 0.00011 0.00035 -0.00084 2.03480 A8 2.04649 0.00246 -0.00041 0.00020 -0.00184 2.04465 A9 2.14165 -0.00270 -0.00003 0.00014 0.00119 2.14284 A10 2.09455 0.00031 0.00079 -0.00035 -0.00139 2.09316 A11 2.09244 -0.00005 -0.00011 0.00012 0.00080 2.09324 A12 2.06987 0.00004 0.00018 -0.00016 -0.00028 2.06959 A13 2.12081 0.00001 -0.00004 0.00005 -0.00050 2.12031 A14 2.10123 -0.00033 -0.00002 0.00013 -0.00027 2.10096 A15 2.08586 0.00024 -0.00001 -0.00014 0.00023 2.08608 A16 2.09602 0.00009 0.00005 0.00001 0.00002 2.09603 A17 2.08492 0.00024 0.00014 -0.00011 -0.00049 2.08443 A18 2.09954 -0.00012 0.00005 0.00000 -0.00064 2.09890 A19 2.09870 -0.00011 -0.00017 0.00011 0.00057 2.09927 A20 2.10508 -0.00016 0.00001 -0.00001 0.00029 2.10536 A21 2.09521 0.00005 -0.00019 0.00016 0.00008 2.09530 A22 2.08289 0.00011 0.00017 -0.00016 -0.00063 2.08226 A23 2.08747 0.00002 -0.00025 0.00022 0.00033 2.08780 A24 2.09756 -0.00050 0.00021 0.00003 0.00106 2.09862 A25 2.09802 0.00048 0.00009 -0.00025 -0.00194 2.09608 D1 -0.92177 -0.00011 0.00788 -0.00555 0.00174 -0.92003 D2 1.21492 -0.00055 0.00807 -0.00599 0.00288 1.21780 D3 -2.99831 -0.00021 0.00771 -0.00559 0.00237 -2.99595 D4 2.09440 0.00293 0.17783 0.00000 0.00000 2.09440 D5 -1.01332 0.00059 0.12397 0.00053 0.04269 -0.97063 D6 3.13212 -0.00118 -0.02770 0.00082 0.02878 -3.12229 D7 0.00281 -0.00126 -0.03096 0.00038 0.02644 0.02925 D8 -0.04239 0.00103 0.02464 0.00032 -0.01259 -0.05498 D9 3.11149 0.00095 0.02137 -0.00013 -0.01492 3.09657 D10 3.14031 0.00139 -6.37174 -0.00046 -0.04330 3.09701 D11 -0.01887 0.00142 0.03385 -0.00104 0.01394 -0.00493 D12 0.03349 -0.00105 -0.02516 0.00007 0.00054 0.03403 D13 -3.12569 -0.00103 6.38043 -0.00051 0.05779 -3.06791 D14 0.02628 -0.00037 -0.00921 -0.00058 0.00432 0.03061 D15 -3.12928 -0.00026 -0.00651 -0.00029 0.00214 -3.12714 D16 -3.12796 -0.00028 -0.00585 -0.00012 0.00673 -3.12124 D17 -0.00034 -0.00018 -0.00315 0.00016 0.00455 0.00420 D18 -0.00134 -0.00030 -0.00558 0.00046 0.01592 0.01458 D19 3.13316 0.00008 0.00120 0.00032 -0.01352 3.11964 D20 -3.12888 -0.00040 -0.00830 0.00017 0.01812 -3.11076 D21 0.00562 -0.00003 -0.00151 0.00003 -0.01133 -0.00571 D22 -0.00756 0.00028 0.00499 -0.00007 -0.02814 -0.03570 D23 3.13664 0.00042 -6.39372 0.00023 -0.05564 3.08101 D24 3.14112 -0.00010 -0.00178 0.00007 0.00132 -3.14075 D25 0.00213 0.00004 0.00138 0.00037 -0.02618 -0.02404 D26 -0.00851 0.00040 0.01036 -0.00020 0.01992 0.01141 D27 -3.13251 0.00038 0.00664 0.00038 -0.03727 3.11341 D28 3.13049 0.00025 0.00721 -0.00050 0.04722 -3.10548 D29 0.00649 0.00024 0.00350 0.00008 -0.00997 -0.00348 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.093713 0.001800 NO RMS Displacement 0.023253 0.001200 NO Predicted change in Energy=-4.616342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058499 0.201807 0.125410 2 8 0 0.139184 -0.629917 1.266119 3 6 0 1.288274 -0.416197 1.992406 4 6 0 1.136664 -0.054112 3.335551 5 6 0 2.261891 0.198999 4.119245 6 6 0 3.540989 0.129004 3.562157 7 6 0 3.683517 -0.179715 2.208004 8 6 0 2.564998 -0.459400 1.420669 9 1 0 2.683478 -0.672740 0.362543 10 1 0 4.669833 -0.181530 1.750946 11 1 0 4.415272 0.346505 4.169417 12 1 0 2.136868 0.466674 5.165672 13 1 0 0.133420 0.013487 3.745209 14 1 0 0.029002 1.266385 0.389240 15 1 0 0.648704 -0.024716 -0.686785 16 1 0 -1.072174 -0.004533 -0.226555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425504 0.000000 3 C 2.383569 1.376073 0.000000 4 C 3.434954 2.368346 1.399332 0.000000 5 C 4.618976 3.651481 2.418645 1.394410 0.000000 6 C 4.977233 4.173731 2.799302 2.421913 1.396904 7 C 4.299469 3.694878 2.416525 2.788117 2.411905 8 C 2.999604 2.436706 1.399562 2.423050 2.794222 9 H 2.887820 2.700318 2.160755 3.407948 3.879494 10 H 5.014622 4.578524 3.398281 3.874338 3.398798 11 H 6.032376 5.259987 3.885770 3.406626 2.159010 12 H 5.504002 4.516610 3.401352 2.149645 1.087332 13 H 3.629772 2.561228 2.142577 1.085766 2.169034 14 H 1.100268 2.092132 2.643291 3.413411 4.476387 15 H 1.100504 2.107063 2.782153 4.051932 5.074480 16 H 1.092700 2.021527 3.265726 4.191660 5.481185 6 7 8 9 10 6 C 0.000000 7 C 1.396191 0.000000 8 C 2.425850 1.396139 0.000000 9 H 3.408174 2.156126 1.085902 0.000000 10 H 2.156665 1.087072 2.148633 2.472762 0.000000 11 H 1.086481 2.158591 3.410075 4.304679 2.488499 12 H 2.157971 3.399667 3.881489 4.966598 4.300748 13 H 3.414438 3.873437 3.397011 4.291403 4.959250 14 H 4.867761 4.330656 3.236272 3.287425 5.048565 15 H 5.142223 4.196894 2.881406 2.379356 4.704955 16 H 5.971051 5.345499 4.018616 3.859853 6.075564 11 12 13 14 15 11 H 0.000000 12 H 2.489596 0.000000 13 H 4.315682 2.497379 0.000000 14 H 5.863044 5.281756 3.583739 0.000000 15 H 6.156910 6.058660 4.462012 1.791313 0.000000 16 H 7.039876 6.292543 4.150746 1.790816 1.781471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8412035 1.5546634 1.2409197 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9288353624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766192356 A.U. after 11 cycles Convg = 0.7743D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001999883 -0.000897102 -0.000647327 2 8 -0.001698880 -0.002762824 -0.000460779 3 6 0.000088715 0.011520474 -0.001368384 4 6 0.000930416 -0.004398601 0.001007878 5 6 0.000009104 -0.001437263 0.000892572 6 6 -0.000348521 0.001845457 -0.000665339 7 6 0.000092481 -0.000255781 0.000071691 8 6 -0.000416277 0.000916571 -0.000431472 9 1 -0.000346597 -0.001617022 0.000184803 10 1 0.000158252 -0.001496154 0.000413499 11 1 -0.000024964 -0.000246007 -0.000070356 12 1 0.000074038 -0.000076336 -0.000198154 13 1 0.000045729 -0.000025252 -0.000043716 14 1 -0.000023702 -0.001501680 -0.000119697 15 1 -0.000661515 0.000363147 0.001439821 16 1 0.000121836 0.000068374 -0.000005038 ------------------------------------------------------------------- Cartesian Forces: Max 0.011520474 RMS 0.001990361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003690925 RMS 0.001066949 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 7 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.72D-04 DEPred=-4.62D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.37D-01 DXMaxT set to 1.26D-01 ITU= -1 0 Eigenvalues --- 0.00318 0.01689 0.01957 0.02104 0.02135 Eigenvalues --- 0.02189 0.02249 0.02304 0.02585 0.02649 Eigenvalues --- 0.09886 0.10684 0.14699 0.15455 0.15840 Eigenvalues --- 0.15958 0.16004 0.16009 0.16497 0.18757 Eigenvalues --- 0.21260 0.21828 0.22571 0.24337 0.30105 Eigenvalues --- 0.33716 0.34265 0.34829 0.35144 0.35258 Eigenvalues --- 0.35361 0.35703 0.36201 0.37968 0.40083 Eigenvalues --- 0.41926 0.44075 0.46064 0.46881 0.47692 Eigenvalues --- 0.525701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.49118160D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.47671 1.47671 Iteration 1 RMS(Cart)= 0.07731275 RMS(Int)= 0.00583847 Iteration 2 RMS(Cart)= 0.00639527 RMS(Int)= 0.00037460 Iteration 3 RMS(Cart)= 0.00003826 RMS(Int)= 0.00037367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037367 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000521 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69381 -0.00188 -0.00511 0.00264 -0.00246 2.69135 R2 2.07920 -0.00148 -0.00531 0.00129 -0.00402 2.07519 R3 2.07965 -0.00156 -0.00555 0.00006 -0.00548 2.07417 R4 2.06490 -0.00012 -0.00047 -0.00026 -0.00073 2.06417 R5 2.60040 0.00084 -0.00001 0.00336 0.00335 2.60375 R6 2.64435 -0.00024 -0.00181 -0.00132 -0.00298 2.64137 R7 2.64479 -0.00065 -0.00037 -0.00048 -0.00071 2.64408 R8 2.63505 0.00001 -0.00027 0.00155 0.00129 2.63635 R9 2.05180 -0.00006 -0.00022 0.00003 -0.00018 2.05162 R10 2.63977 0.00004 0.00011 -0.00119 -0.00122 2.63854 R11 2.05476 -0.00022 -0.00083 0.00010 -0.00073 2.05402 R12 2.63842 -0.00009 -0.00065 0.00124 0.00044 2.63886 R13 2.05315 -0.00011 -0.00040 0.00008 -0.00031 2.05284 R14 2.63832 -0.00012 -0.00045 -0.00095 -0.00142 2.63690 R15 2.05427 -0.00003 -0.00009 -0.00011 -0.00020 2.05407 R16 2.05206 0.00010 -0.00043 0.00057 0.00014 2.05220 A1 1.94081 -0.00044 -0.00109 -0.00140 -0.00250 1.93831 A2 1.96207 -0.00039 -0.00074 0.00006 -0.00068 1.96139 A3 1.85066 0.00036 0.00197 0.00029 0.00226 1.85292 A4 1.90183 0.00007 -0.00026 -0.00133 -0.00159 1.90024 A5 1.91104 0.00014 0.00028 -0.00095 -0.00067 1.91037 A6 1.89605 0.00030 -0.00006 0.00348 0.00342 1.89947 A7 2.03480 -0.00218 0.00123 -0.00995 -0.00872 2.02608 A8 2.04465 0.00228 0.00271 0.01119 0.01214 2.05679 A9 2.14284 -0.00238 -0.00176 -0.00885 -0.01232 2.13052 A10 2.09316 0.00035 0.00205 0.00115 0.00206 2.09522 A11 2.09324 -0.00010 -0.00118 0.00002 -0.00088 2.09236 A12 2.06959 0.00002 0.00041 0.00055 0.00082 2.07041 A13 2.12031 0.00008 0.00074 -0.00056 0.00004 2.12034 A14 2.10096 -0.00026 0.00040 -0.00083 -0.00045 2.10051 A15 2.08608 0.00017 -0.00033 0.00109 0.00075 2.08684 A16 2.09603 0.00009 -0.00002 -0.00021 -0.00023 2.09580 A17 2.08443 0.00027 0.00072 0.00121 0.00173 2.08616 A18 2.09890 -0.00002 0.00094 -0.00126 -0.00026 2.09865 A19 2.09927 -0.00021 -0.00084 -0.00011 -0.00090 2.09837 A20 2.10536 -0.00022 -0.00042 -0.00122 -0.00171 2.10365 A21 2.09530 0.00007 -0.00012 -0.00003 -0.00015 2.09515 A22 2.08226 0.00017 0.00093 0.00114 0.00208 2.08434 A23 2.08780 0.00004 -0.00048 0.00054 0.00057 2.08837 A24 2.09862 -0.00050 -0.00157 -0.00383 -0.00525 2.09337 A25 2.09608 0.00051 0.00286 0.00226 0.00528 2.10136 D1 -0.92003 0.00003 -0.00257 -0.11658 -0.11916 -1.03919 D2 1.21780 -0.00049 -0.00425 -0.11930 -0.12355 1.09425 D3 -2.99595 -0.00012 -0.00350 -0.11486 -0.11835 -3.11430 D4 2.09440 0.00369 0.00000 0.00000 0.00000 2.09439 D5 -0.97063 -0.00001 -0.06304 -0.05265 -0.11560 -1.08623 D6 -3.12229 -0.00207 -0.04250 -0.02426 -0.06745 3.09344 D7 0.02925 -0.00209 -0.03905 -0.02534 -0.06498 -0.03572 D8 -0.05498 0.00139 0.01859 0.02635 0.04504 -0.00994 D9 3.09657 0.00137 0.02203 0.02527 0.04752 -3.13910 D10 3.09701 0.00278 0.06394 0.01938 0.08261 -3.10356 D11 -0.00493 0.00139 -0.02059 0.04949 0.02841 0.02347 D12 0.03403 -0.00110 -0.00080 -0.03510 -0.03588 -0.00184 D13 -3.06791 -0.00249 -0.08533 -0.00499 -0.09009 3.12519 D14 0.03061 -0.00047 -0.00638 -0.00828 -0.01479 0.01581 D15 -3.12714 -0.00030 -0.00316 -0.00490 -0.00807 -3.13521 D16 -3.12124 -0.00045 -0.00994 -0.00716 -0.01734 -3.13857 D17 0.00420 -0.00028 -0.00671 -0.00378 -0.01061 -0.00641 D18 0.01458 -0.00076 -0.02352 -0.00093 -0.02438 -0.00980 D19 3.11964 0.00048 0.01997 -0.00586 0.01416 3.13380 D20 -3.11076 -0.00093 -0.02675 -0.00434 -0.03115 3.14127 D21 -0.00571 0.00030 0.01673 -0.00927 0.00740 0.00169 D22 -0.03570 0.00105 0.04155 -0.00802 0.03360 -0.00209 D23 3.08101 0.00181 0.08216 -0.01271 0.06939 -3.13279 D24 -3.14075 -0.00018 -0.00195 -0.00306 -0.00495 3.13749 D25 -0.02404 0.00057 0.03866 -0.00775 0.03084 0.00679 D26 0.01141 -0.00013 -0.02942 0.02604 -0.00353 0.00788 D27 3.11341 0.00124 0.05503 -0.00416 0.05069 -3.11909 D28 -3.10548 -0.00087 -0.06973 0.03072 -0.03906 3.13865 D29 -0.00348 0.00049 0.01472 0.00051 0.01516 0.01168 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.394915 0.001800 NO RMS Displacement 0.078532 0.001200 NO Predicted change in Energy=-7.420886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085508 0.207419 0.126198 2 8 0 0.158622 -0.630399 1.251724 3 6 0 1.296598 -0.353610 1.977572 4 6 0 1.145357 -0.017760 3.325922 5 6 0 2.272166 0.214183 4.115095 6 6 0 3.550974 0.131176 3.560752 7 6 0 3.696145 -0.197686 2.211388 8 6 0 2.575560 -0.445272 1.417600 9 1 0 2.691709 -0.721251 0.373719 10 1 0 4.688047 -0.272652 1.773199 11 1 0 4.426908 0.319217 4.175131 12 1 0 2.148774 0.469174 5.164475 13 1 0 0.142498 0.044588 3.737095 14 1 0 -0.179978 1.258510 0.429841 15 1 0 0.702515 0.126745 -0.633566 16 1 0 -1.028965 -0.132383 -0.306898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424200 0.000000 3 C 2.377510 1.377845 0.000000 4 C 3.435690 2.377241 1.397754 0.000000 5 C 4.633570 3.657770 2.417256 1.395095 0.000000 6 C 5.002596 4.173686 2.797085 2.421635 1.396258 7 C 4.337398 3.690835 2.415949 2.789458 2.412768 8 C 3.029028 2.429687 1.399184 2.422796 2.793458 9 H 2.938814 2.682476 2.157277 3.406114 3.879298 10 H 5.072465 4.573358 3.398566 3.876412 3.399701 11 H 6.063683 5.259881 3.883401 3.406360 2.158136 12 H 5.517678 4.525416 3.399931 2.150402 1.086943 13 H 3.621750 2.575449 2.141595 1.085669 2.169593 14 H 1.098143 2.087611 2.678559 3.431132 4.548046 15 H 1.097602 2.103189 2.720610 3.986796 5.002123 16 H 1.092313 2.021802 3.267413 4.235351 5.529158 6 7 8 9 10 6 C 0.000000 7 C 1.396427 0.000000 8 C 2.424216 1.395388 0.000000 9 H 3.409127 2.158713 1.085976 0.000000 10 H 2.156701 1.086968 2.149150 2.478941 0.000000 11 H 1.086316 2.158122 3.408212 4.306301 2.487525 12 H 2.156927 3.399968 3.880391 4.966210 4.301043 13 H 3.414133 3.874905 3.397030 4.289206 4.961809 14 H 4.999349 4.507632 3.386965 3.488437 5.277001 15 H 5.070113 4.142565 2.835981 2.385501 4.672955 16 H 6.000334 5.354688 4.008041 3.827978 6.085285 11 12 13 14 15 11 H 0.000000 12 H 2.488209 0.000000 13 H 4.315492 2.498566 0.000000 14 H 6.011063 5.335063 3.537729 0.000000 15 H 6.085370 5.985500 4.407159 1.786203 0.000000 16 H 7.075244 6.355770 4.213967 1.788336 1.780977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8811455 1.5441496 1.2347931 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7651841404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766939309 A.U. after 12 cycles Convg = 0.6048D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319377 -0.000743237 -0.000102929 2 8 -0.000699105 0.000084675 0.000098329 3 6 0.000505665 0.001264794 0.000372251 4 6 -0.000006741 -0.001086871 0.000179547 5 6 -0.000092049 0.000278424 0.000072057 6 6 -0.000054637 0.000079888 -0.000007111 7 6 0.000098806 -0.000196947 -0.000088030 8 6 -0.000160480 0.000278224 -0.000398301 9 1 -0.000138295 -0.000103725 -0.000142329 10 1 0.000023828 0.000007758 -0.000010427 11 1 0.000052917 -0.000061585 -0.000003832 12 1 -0.000039810 -0.000028461 0.000006817 13 1 -0.000042377 0.000043040 0.000077349 14 1 0.000030910 0.000188308 -0.000046825 15 1 0.000328721 -0.000096310 0.000091790 16 1 -0.000126728 0.000092026 -0.000098357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264794 RMS 0.000324839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001278146 RMS 0.000300306 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 7 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.47D-04 DEPred=-7.42D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.1213D-01 9.5462D-01 Trust test= 1.01D+00 RLast= 3.18D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 Eigenvalues --- 0.00324 0.01689 0.01960 0.02107 0.02135 Eigenvalues --- 0.02198 0.02240 0.02372 0.02600 0.02642 Eigenvalues --- 0.09887 0.10684 0.14695 0.15375 0.15843 Eigenvalues --- 0.15961 0.16007 0.16017 0.16503 0.18761 Eigenvalues --- 0.21233 0.21833 0.22654 0.24159 0.29105 Eigenvalues --- 0.33716 0.34207 0.34820 0.35145 0.35258 Eigenvalues --- 0.35362 0.35646 0.36197 0.37971 0.40014 Eigenvalues --- 0.41935 0.43872 0.46079 0.46815 0.47696 Eigenvalues --- 0.522631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.84990889D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00242 -0.00258 0.00016 Iteration 1 RMS(Cart)= 0.00376577 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69135 -0.00029 -0.00001 -0.00028 -0.00029 2.69106 R2 2.07519 0.00017 -0.00001 0.00028 0.00027 2.07546 R3 2.07417 0.00018 -0.00001 0.00052 0.00050 2.07467 R4 2.06417 0.00012 0.00000 0.00031 0.00031 2.06448 R5 2.60375 0.00024 0.00001 0.00131 0.00132 2.60507 R6 2.64137 -0.00005 -0.00001 -0.00051 -0.00052 2.64085 R7 2.64408 -0.00013 0.00000 -0.00004 -0.00004 2.64403 R8 2.63635 0.00001 0.00000 0.00031 0.00031 2.63666 R9 2.05162 0.00007 0.00000 0.00009 0.00009 2.05170 R10 2.63854 0.00023 0.00000 0.00020 0.00020 2.63874 R11 2.05402 0.00000 0.00000 -0.00002 -0.00002 2.05400 R12 2.63886 0.00020 0.00000 0.00052 0.00052 2.63938 R13 2.05284 0.00003 0.00000 0.00007 0.00007 2.05291 R14 2.63690 -0.00002 0.00000 -0.00019 -0.00019 2.63671 R15 2.05407 0.00003 0.00000 -0.00002 -0.00002 2.05405 R16 2.05220 0.00015 0.00000 0.00024 0.00024 2.05244 A1 1.93831 0.00015 -0.00001 0.00078 0.00077 1.93908 A2 1.96139 -0.00051 0.00000 -0.00237 -0.00237 1.95901 A3 1.85292 0.00031 0.00001 0.00198 0.00199 1.85491 A4 1.90024 -0.00002 0.00000 -0.00070 -0.00071 1.89953 A5 1.91037 -0.00006 0.00000 -0.00023 -0.00024 1.91013 A6 1.89947 0.00015 0.00001 0.00064 0.00064 1.90012 A7 2.02608 -0.00098 -0.00002 -0.00251 -0.00253 2.02355 A8 2.05679 0.00058 0.00003 0.00196 0.00199 2.05877 A9 2.13052 -0.00099 -0.00003 -0.00335 -0.00339 2.12713 A10 2.09522 0.00039 0.00001 0.00146 0.00146 2.09668 A11 2.09236 -0.00021 0.00000 -0.00097 -0.00097 2.09139 A12 2.07041 0.00017 0.00000 0.00113 0.00113 2.07154 A13 2.12034 0.00004 0.00000 -0.00013 -0.00013 2.12021 A14 2.10051 -0.00007 0.00000 -0.00008 -0.00008 2.10042 A15 2.08684 -0.00001 0.00000 -0.00003 -0.00003 2.08680 A16 2.09580 0.00008 0.00000 0.00014 0.00014 2.09594 A17 2.08616 0.00012 0.00000 0.00067 0.00067 2.08683 A18 2.09865 -0.00001 0.00000 -0.00018 -0.00018 2.09847 A19 2.09837 -0.00011 0.00000 -0.00049 -0.00049 2.09788 A20 2.10365 -0.00012 0.00000 -0.00058 -0.00058 2.10307 A21 2.09515 0.00006 0.00000 0.00009 0.00008 2.09523 A22 2.08434 0.00006 0.00001 0.00051 0.00052 2.08485 A23 2.08837 -0.00012 0.00000 -0.00044 -0.00044 2.08793 A24 2.09337 -0.00010 -0.00001 -0.00103 -0.00104 2.09233 A25 2.10136 0.00022 0.00001 0.00142 0.00143 2.10279 D1 -1.03919 0.00015 -0.00029 0.00449 0.00421 -1.03498 D2 1.09425 -0.00013 -0.00030 0.00246 0.00216 1.09641 D3 -3.11430 -0.00004 -0.00029 0.00316 0.00287 -3.11142 D4 2.09439 0.00128 0.00000 0.00000 0.00000 2.09439 D5 -1.08623 0.00100 -0.00029 0.00205 0.00176 -1.08447 D6 3.09344 -0.00011 -0.00017 0.00344 0.00328 3.09672 D7 -0.03572 -0.00020 -0.00016 0.00062 0.00046 -0.03526 D8 -0.00994 0.00019 0.00011 0.00156 0.00167 -0.00827 D9 -3.13910 0.00011 0.00012 -0.00127 -0.00115 -3.14026 D10 -3.10356 0.00018 0.00021 0.00025 0.00046 -3.10311 D11 0.02347 0.00013 0.00007 -0.00315 -0.00308 0.02039 D12 -0.00184 -0.00010 -0.00009 0.00235 0.00226 0.00042 D13 3.12519 -0.00016 -0.00023 -0.00106 -0.00128 3.12391 D14 0.01581 -0.00016 -0.00004 -0.00373 -0.00376 0.01205 D15 -3.13521 -0.00006 -0.00002 -0.00044 -0.00046 -3.13567 D16 -3.13857 -0.00007 -0.00004 -0.00081 -0.00085 -3.13942 D17 -0.00641 0.00003 -0.00003 0.00247 0.00245 -0.00396 D18 -0.00980 0.00002 -0.00006 0.00195 0.00188 -0.00792 D19 3.13380 0.00009 0.00004 0.00307 0.00311 3.13691 D20 3.14127 -0.00008 -0.00008 -0.00135 -0.00143 3.13984 D21 0.00169 0.00000 0.00002 -0.00022 -0.00020 0.00149 D22 -0.00209 0.00007 0.00009 0.00200 0.00208 -0.00001 D23 -3.13279 0.00005 0.00018 -0.00027 -0.00009 -3.13288 D24 3.13749 0.00000 -0.00001 0.00087 0.00086 3.13835 D25 0.00679 -0.00002 0.00008 -0.00140 -0.00132 0.00548 D26 0.00788 -0.00003 -0.00001 -0.00414 -0.00415 0.00374 D27 -3.11909 0.00003 0.00013 -0.00069 -0.00056 -3.11965 D28 3.13865 -0.00001 -0.00010 -0.00188 -0.00199 3.13666 D29 0.01168 0.00005 0.00004 0.00156 0.00160 0.01327 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.012353 0.001800 NO RMS Displacement 0.003769 0.001200 NO Predicted change in Energy=-7.278287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082437 0.207107 0.127011 2 8 0 0.157846 -0.632956 1.251499 3 6 0 1.294925 -0.355202 1.979704 4 6 0 1.143944 -0.020238 3.328019 5 6 0 2.271672 0.215667 4.114995 6 6 0 3.549854 0.132902 3.558913 7 6 0 3.694319 -0.197436 2.209549 8 6 0 2.572838 -0.444309 1.416984 9 1 0 2.686217 -0.721037 0.372863 10 1 0 4.685904 -0.271981 1.770599 11 1 0 4.426481 0.321198 4.172294 12 1 0 2.149480 0.470479 5.164546 13 1 0 0.141625 0.041097 3.740779 14 1 0 -0.173441 1.258504 0.431179 15 1 0 0.708296 0.124330 -0.630092 16 1 0 -1.026103 -0.128125 -0.309592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424048 0.000000 3 C 2.376087 1.378542 0.000000 4 C 3.435426 2.379023 1.397480 0.000000 5 C 4.630974 3.658966 2.416484 1.395261 0.000000 6 C 4.997699 4.173298 2.795864 2.421811 1.396362 7 C 4.331802 3.689740 2.415535 2.790481 2.413566 8 C 3.023055 2.427994 1.399162 2.423557 2.793838 9 H 2.930417 2.678137 2.156726 3.406270 3.879795 10 H 5.066358 4.571988 3.398439 3.877424 3.400369 11 H 6.058686 5.259534 3.882217 3.406527 2.158152 12 H 5.516120 4.527263 3.399299 2.150520 1.086931 13 H 3.624511 2.578978 2.142088 1.085715 2.169703 14 H 1.098288 2.088132 2.675458 3.429631 4.542751 15 H 1.097869 2.101633 2.717557 3.984637 4.996832 16 H 1.092478 2.023263 3.267968 4.237093 5.529058 6 7 8 9 10 6 C 0.000000 7 C 1.396702 0.000000 8 C 2.423963 1.395287 0.000000 9 H 3.409692 2.159594 1.086104 0.000000 10 H 2.156991 1.086957 2.149369 2.480738 0.000000 11 H 1.086354 2.158103 3.407892 4.307023 2.487430 12 H 2.157096 3.400683 3.880759 4.966691 4.301578 13 H 3.414312 3.875977 3.398005 4.289366 4.962872 14 H 4.991255 4.499104 3.378377 3.478453 5.267795 15 H 5.061846 4.133210 2.826727 2.373339 4.662804 16 H 5.997737 5.351006 4.004174 3.820813 6.080700 11 12 13 14 15 11 H 0.000000 12 H 2.488288 0.000000 13 H 4.315629 2.498592 0.000000 14 H 6.002813 5.331202 3.540452 0.000000 15 H 6.076723 5.981192 4.408237 1.786086 0.000000 16 H 7.072472 6.356795 4.218736 1.788439 1.781739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8755383 1.5459512 1.2359089 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8023486210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766947671 A.U. after 8 cycles Convg = 0.8058D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579822 -0.000643253 -0.000390408 2 8 -0.000751616 0.000288493 0.000666439 3 6 0.000184093 0.001100037 -0.000392908 4 6 0.000040985 -0.000815234 0.000184943 5 6 -0.000009924 -0.000060775 -0.000009389 6 6 -0.000008156 0.000012364 -0.000016014 7 6 0.000009046 0.000069556 0.000003299 8 6 -0.000048877 -0.000008425 -0.000083343 9 1 -0.000026250 -0.000033167 -0.000015015 10 1 0.000028635 0.000001273 0.000000864 11 1 0.000024258 -0.000017617 -0.000010103 12 1 -0.000021080 0.000021365 -0.000005258 13 1 -0.000022298 0.000001316 0.000010078 14 1 -0.000001030 0.000085193 0.000007676 15 1 0.000030369 0.000013098 0.000020087 16 1 -0.000007978 -0.000014224 0.000029053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100037 RMS 0.000293240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001210388 RMS 0.000198378 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 7 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.36D-06 DEPred=-7.28D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 1.33D-02 DXNew= 3.5676D-01 3.9974D-02 Trust test= 1.15D+00 RLast= 1.33D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00325 0.01683 0.01958 0.02113 0.02136 Eigenvalues --- 0.02203 0.02265 0.02479 0.02600 0.02664 Eigenvalues --- 0.09875 0.10689 0.14424 0.15024 0.15813 Eigenvalues --- 0.15953 0.16011 0.16019 0.16479 0.18975 Eigenvalues --- 0.20756 0.21771 0.22423 0.24391 0.26109 Eigenvalues --- 0.33724 0.34044 0.34838 0.35142 0.35258 Eigenvalues --- 0.35354 0.35546 0.36261 0.37978 0.39585 Eigenvalues --- 0.41923 0.43210 0.45941 0.46858 0.47723 Eigenvalues --- 0.507011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.20371094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17302 -0.15976 0.00947 -0.02274 Iteration 1 RMS(Cart)= 0.00161937 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69106 -0.00016 0.00000 -0.00030 -0.00030 2.69076 R2 2.07546 0.00009 0.00008 0.00021 0.00029 2.07575 R3 2.07467 0.00001 0.00010 -0.00011 -0.00001 2.07466 R4 2.06448 0.00000 0.00005 -0.00003 0.00002 2.06450 R5 2.60507 0.00000 0.00027 0.00008 0.00035 2.60542 R6 2.64085 -0.00005 -0.00010 -0.00018 -0.00028 2.64057 R7 2.64403 -0.00002 -0.00001 0.00001 0.00000 2.64404 R8 2.63666 -0.00001 0.00008 -0.00001 0.00007 2.63673 R9 2.05170 0.00002 0.00002 0.00004 0.00005 2.05176 R10 2.63874 0.00005 0.00002 0.00002 0.00004 2.63878 R11 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05399 R12 2.63938 0.00000 0.00011 -0.00005 0.00006 2.63944 R13 2.05291 0.00001 0.00001 0.00002 0.00003 2.05295 R14 2.63671 0.00002 -0.00004 0.00004 0.00000 2.63671 R15 2.05405 0.00003 0.00000 0.00005 0.00005 2.05410 R16 2.05244 0.00002 0.00005 -0.00002 0.00003 2.05247 A1 1.93908 0.00002 0.00012 0.00006 0.00018 1.93926 A2 1.95901 -0.00002 -0.00041 0.00032 -0.00009 1.95893 A3 1.85491 -0.00003 0.00034 -0.00032 0.00002 1.85493 A4 1.89953 -0.00002 -0.00014 -0.00014 -0.00028 1.89925 A5 1.91013 0.00001 -0.00005 -0.00004 -0.00010 1.91003 A6 1.90012 0.00004 0.00016 0.00012 0.00028 1.90039 A7 2.02355 -0.00040 -0.00057 -0.00086 -0.00143 2.02212 A8 2.05877 0.00009 0.00046 -0.00003 0.00044 2.05921 A9 2.12713 -0.00018 -0.00072 -0.00014 -0.00086 2.12628 A10 2.09668 0.00008 0.00025 0.00019 0.00043 2.09711 A11 2.09139 -0.00005 -0.00016 -0.00018 -0.00035 2.09104 A12 2.07154 0.00003 0.00020 0.00008 0.00028 2.07182 A13 2.12021 0.00003 -0.00003 0.00010 0.00007 2.12028 A14 2.10042 0.00001 -0.00003 0.00010 0.00008 2.10050 A15 2.08680 -0.00003 0.00001 -0.00014 -0.00013 2.08667 A16 2.09594 0.00002 0.00002 0.00003 0.00005 2.09600 A17 2.08683 0.00001 0.00013 0.00000 0.00013 2.08696 A18 2.09847 0.00002 -0.00005 0.00013 0.00009 2.09855 A19 2.09788 -0.00003 -0.00008 -0.00014 -0.00022 2.09766 A20 2.10307 -0.00003 -0.00012 -0.00007 -0.00019 2.10288 A21 2.09523 0.00000 0.00001 -0.00008 -0.00007 2.09517 A22 2.08485 0.00003 0.00010 0.00014 0.00025 2.08510 A23 2.08793 -0.00002 -0.00006 -0.00006 -0.00012 2.08781 A24 2.09233 -0.00002 -0.00023 -0.00006 -0.00028 2.09204 A25 2.10279 0.00004 0.00027 0.00012 0.00040 2.10318 D1 -1.03498 0.00000 -0.00081 -0.00090 -0.00172 -1.03670 D2 1.09641 -0.00002 -0.00120 -0.00081 -0.00201 1.09440 D3 -3.11142 0.00000 -0.00102 -0.00069 -0.00171 -3.11313 D4 2.09439 0.00121 0.00000 0.00000 0.00000 2.09440 D5 -1.08447 0.00086 -0.00026 0.00062 0.00036 -1.08411 D6 3.09672 -0.00019 0.00033 -0.00018 0.00015 3.09687 D7 -0.03526 -0.00020 -0.00018 0.00044 0.00025 -0.03501 D8 -0.00827 0.00016 0.00060 -0.00078 -0.00018 -0.00845 D9 -3.14026 0.00014 0.00009 -0.00017 -0.00008 -3.14033 D10 -3.10311 0.00018 0.00019 -0.00118 -0.00099 -3.10410 D11 0.02039 0.00020 0.00016 -0.00144 -0.00129 0.01910 D12 0.00042 -0.00018 -0.00007 -0.00055 -0.00062 -0.00020 D13 3.12391 -0.00016 -0.00010 -0.00081 -0.00091 3.12300 D14 0.01205 -0.00005 -0.00075 0.00144 0.00069 0.01275 D15 -3.13567 -0.00004 -0.00014 0.00007 -0.00007 -3.13574 D16 -3.13942 -0.00003 -0.00022 0.00081 0.00059 -3.13884 D17 -0.00396 -0.00003 0.00039 -0.00056 -0.00017 -0.00414 D18 -0.00792 -0.00004 0.00036 -0.00077 -0.00040 -0.00832 D19 3.13691 0.00001 0.00042 -0.00045 -0.00003 3.13688 D20 3.13984 -0.00004 -0.00025 0.00061 0.00036 3.14021 D21 0.00149 0.00001 -0.00019 0.00093 0.00074 0.00222 D22 -0.00001 0.00002 0.00017 -0.00058 -0.00041 -0.00042 D23 -3.13288 0.00006 -0.00036 0.00078 0.00042 -3.13246 D24 3.13835 -0.00003 0.00011 -0.00090 -0.00078 3.13756 D25 0.00548 0.00001 -0.00041 0.00046 0.00005 0.00552 D26 0.00374 0.00009 -0.00031 0.00123 0.00092 0.00466 D27 -3.11965 0.00007 -0.00027 0.00150 0.00122 -3.11843 D28 3.13666 0.00005 0.00021 -0.00012 0.00009 3.13675 D29 0.01327 0.00002 0.00025 0.00015 0.00040 0.01367 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006194 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-6.227993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081063 0.207210 0.127600 2 8 0 0.157142 -0.633605 1.251765 3 6 0 1.294164 -0.355705 1.980359 4 6 0 1.143406 -0.020475 3.328479 5 6 0 2.271569 0.215545 4.114863 6 6 0 3.549499 0.133398 3.558059 7 6 0 3.693560 -0.196918 2.208614 8 6 0 2.571735 -0.444850 1.416867 9 1 0 2.684224 -0.722700 0.372931 10 1 0 4.685060 -0.271316 1.769384 11 1 0 4.426460 0.321806 4.170959 12 1 0 2.149769 0.470665 5.164381 13 1 0 0.141245 0.040915 3.741689 14 1 0 -0.173318 1.258494 0.432323 15 1 0 0.711574 0.125646 -0.627637 16 1 0 -1.023603 -0.128110 -0.311387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423889 0.000000 3 C 2.375045 1.378730 0.000000 4 C 3.434646 2.379367 1.397332 0.000000 5 C 4.629602 3.659124 2.416145 1.395298 0.000000 6 C 4.995446 4.173173 2.795514 2.421914 1.396382 7 C 4.329171 3.689513 2.415453 2.790791 2.413704 8 C 3.020717 2.427580 1.399163 2.423732 2.793815 9 H 2.927753 2.677019 2.156566 3.406245 3.879773 10 H 5.063632 4.571786 3.398501 3.877758 3.400476 11 H 6.056373 5.259428 3.881885 3.406666 2.158238 12 H 5.514996 4.527531 3.398962 2.150470 1.086927 13 H 3.624736 2.579719 2.142151 1.085743 2.169801 14 H 1.098439 2.088236 2.674987 3.428884 4.541620 15 H 1.097865 2.101430 2.715281 3.982296 4.993292 16 H 1.092488 2.023148 3.267406 4.237469 5.528829 6 7 8 9 10 6 C 0.000000 7 C 1.396733 0.000000 8 C 2.423860 1.395287 0.000000 9 H 3.409787 2.159847 1.086120 0.000000 10 H 2.157000 1.086982 2.149541 2.481365 0.000000 11 H 1.086372 2.158012 3.407755 4.307133 2.487214 12 H 2.157143 3.400811 3.880732 4.966664 4.301655 13 H 3.414450 3.876316 3.398241 4.289334 4.963238 14 H 4.989532 4.497352 3.377280 3.477673 5.266107 15 H 5.057067 4.128027 2.822350 2.369003 4.657454 16 H 5.996187 5.348529 4.001704 3.817042 6.077742 11 12 13 14 15 11 H 0.000000 12 H 2.488447 0.000000 13 H 4.315813 2.498581 0.000000 14 H 6.001062 5.330082 3.540247 0.000000 15 H 6.071687 5.977868 4.407205 1.786028 0.000000 16 H 7.070859 6.357111 4.220529 1.788508 1.781921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8735606 1.5468101 1.2364596 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8280728370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766948277 A.U. after 7 cycles Convg = 0.6760D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452182 -0.000534258 -0.000477845 2 8 -0.000619407 0.000349550 0.000801075 3 6 0.000111639 0.000988438 -0.000557813 4 6 0.000070591 -0.000816780 0.000239768 5 6 -0.000001963 0.000005174 -0.000012666 6 6 -0.000000384 0.000005106 -0.000002550 7 6 -0.000008558 -0.000010860 0.000016717 8 6 -0.000007404 0.000006598 -0.000007030 9 1 0.000006618 0.000003740 0.000002342 10 1 0.000006169 0.000004893 -0.000003022 11 1 0.000001827 0.000001601 -0.000004330 12 1 -0.000005642 0.000004984 0.000003465 13 1 -0.000001717 -0.000006249 -0.000003898 14 1 0.000002354 0.000000633 0.000004241 15 1 -0.000007266 0.000003751 -0.000002152 16 1 0.000000960 -0.000006319 0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988438 RMS 0.000284946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001180862 RMS 0.000183747 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 7 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.06D-07 DEPred=-6.23D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.86D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00330 0.01701 0.01953 0.02122 0.02144 Eigenvalues --- 0.02200 0.02277 0.02501 0.02599 0.02656 Eigenvalues --- 0.09852 0.10689 0.14590 0.15065 0.15758 Eigenvalues --- 0.15958 0.16008 0.16018 0.16534 0.19162 Eigenvalues --- 0.20938 0.21693 0.22245 0.24761 0.25266 Eigenvalues --- 0.33645 0.34040 0.34853 0.35142 0.35260 Eigenvalues --- 0.35355 0.35540 0.36276 0.37983 0.39575 Eigenvalues --- 0.41833 0.42754 0.45932 0.46816 0.47692 Eigenvalues --- 0.504201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.08246460D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97614 0.02977 -0.00778 -0.00046 0.00233 Iteration 1 RMS(Cart)= 0.00024919 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69076 -0.00001 0.00000 -0.00002 -0.00002 2.69074 R2 2.07575 0.00000 -0.00001 0.00002 0.00002 2.07576 R3 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07466 R4 2.06450 0.00000 0.00000 0.00000 0.00000 2.06450 R5 2.60542 0.00000 -0.00001 0.00001 0.00001 2.60543 R6 2.64057 0.00002 0.00001 0.00003 0.00004 2.64061 R7 2.64404 0.00000 0.00000 -0.00001 -0.00001 2.64402 R8 2.63673 -0.00001 0.00000 -0.00002 -0.00002 2.63671 R9 2.05176 0.00000 0.00000 0.00000 0.00000 2.05175 R10 2.63878 0.00000 0.00000 0.00000 0.00000 2.63878 R11 2.05399 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.63944 -0.00001 0.00000 -0.00001 -0.00001 2.63943 R13 2.05295 0.00000 0.00000 0.00000 0.00000 2.05294 R14 2.63671 0.00000 0.00000 0.00001 0.00001 2.63672 R15 2.05410 0.00001 0.00000 0.00002 0.00002 2.05411 R16 2.05247 0.00000 0.00000 -0.00001 -0.00001 2.05246 A1 1.93926 -0.00001 0.00000 -0.00005 -0.00005 1.93921 A2 1.95893 0.00002 -0.00001 0.00010 0.00009 1.95901 A3 1.85493 -0.00001 0.00001 -0.00002 -0.00001 1.85492 A4 1.89925 0.00000 0.00001 -0.00003 -0.00002 1.89923 A5 1.91003 0.00000 0.00000 0.00000 0.00001 1.91004 A6 1.90039 0.00000 -0.00001 0.00000 -0.00001 1.90038 A7 2.02212 -0.00003 0.00004 -0.00013 -0.00009 2.02203 A8 2.05921 -0.00001 -0.00002 -0.00005 -0.00006 2.05914 A9 2.12628 0.00001 0.00002 0.00004 0.00006 2.12634 A10 2.09711 -0.00001 0.00000 0.00000 0.00000 2.09711 A11 2.09104 0.00001 0.00000 0.00001 0.00001 2.09106 A12 2.07182 -0.00001 0.00000 -0.00004 -0.00004 2.07178 A13 2.12028 0.00000 0.00000 0.00003 0.00003 2.12031 A14 2.10050 0.00000 0.00000 -0.00001 -0.00001 2.10049 A15 2.08667 0.00000 0.00000 -0.00002 -0.00002 2.08665 A16 2.09600 0.00001 0.00000 0.00003 0.00003 2.09603 A17 2.08696 0.00000 0.00000 0.00000 -0.00001 2.08696 A18 2.09855 0.00001 0.00000 0.00004 0.00004 2.09859 A19 2.09766 0.00000 0.00000 -0.00003 -0.00003 2.09763 A20 2.10288 0.00001 0.00000 0.00003 0.00003 2.10291 A21 2.09517 0.00000 0.00000 -0.00002 -0.00002 2.09515 A22 2.08510 0.00000 -0.00001 -0.00001 -0.00001 2.08509 A23 2.08781 0.00000 0.00000 -0.00003 -0.00003 2.08778 A24 2.09204 0.00001 0.00001 0.00005 0.00005 2.09210 A25 2.10318 -0.00001 -0.00001 -0.00002 -0.00003 2.10316 D1 -1.03670 0.00000 0.00028 0.00026 0.00054 -1.03615 D2 1.09440 0.00000 0.00029 0.00026 0.00054 1.09494 D3 -3.11313 0.00001 0.00027 0.00030 0.00057 -3.11256 D4 2.09440 0.00118 0.00000 0.00000 0.00000 2.09440 D5 -1.08411 0.00082 0.00012 -0.00003 0.00009 -1.08402 D6 3.09687 -0.00019 0.00008 -0.00003 0.00005 3.09692 D7 -0.03501 -0.00021 0.00006 0.00005 0.00010 -0.03491 D8 -0.00845 0.00017 -0.00004 0.00000 -0.00004 -0.00849 D9 -3.14033 0.00015 -0.00006 0.00008 0.00002 -3.14031 D10 -3.10410 0.00020 -0.00003 0.00016 0.00013 -3.10397 D11 0.01910 0.00022 -0.00007 0.00013 0.00006 0.01916 D12 -0.00020 -0.00017 0.00009 0.00012 0.00021 0.00001 D13 3.12300 -0.00015 0.00005 0.00009 0.00014 3.12314 D14 0.01275 -0.00007 -0.00002 -0.00010 -0.00012 0.01262 D15 -3.13574 -0.00005 0.00001 -0.00004 -0.00003 -3.13577 D16 -3.13884 -0.00005 0.00000 -0.00018 -0.00018 -3.13901 D17 -0.00414 -0.00002 0.00003 -0.00011 -0.00009 -0.00422 D18 -0.00832 -0.00003 0.00003 0.00007 0.00010 -0.00822 D19 3.13688 0.00001 0.00002 0.00010 0.00012 3.13700 D20 3.14021 -0.00006 0.00000 0.00001 0.00001 3.14021 D21 0.00222 -0.00001 -0.00001 0.00003 0.00003 0.00225 D22 -0.00042 0.00004 0.00002 0.00005 0.00008 -0.00034 D23 -3.13246 0.00005 -0.00001 -0.00012 -0.00013 -3.13259 D24 3.13756 -0.00001 0.00003 0.00003 0.00006 3.13762 D25 0.00552 0.00001 -0.00001 -0.00014 -0.00015 0.00537 D26 0.00466 0.00006 -0.00009 -0.00015 -0.00024 0.00442 D27 -3.11843 0.00004 -0.00004 -0.00012 -0.00016 -3.11859 D28 3.13675 0.00004 -0.00005 0.00002 -0.00003 3.13672 D29 0.01367 0.00002 -0.00001 0.00005 0.00004 0.01371 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.030750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3787 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.1117 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.2382 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.2797 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.8189 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4369 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.8846 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8588 -DE/DX = 0.0 ! ! A8 A(2,3,4) 117.9839 -DE/DX = 0.0 ! ! A9 A(2,3,8) 121.8266 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.1556 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8079 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.7065 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.4832 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3497 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5574 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0917 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5743 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2383 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1871 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4861 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0443 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4674 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6228 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8652 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5035 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -59.3985 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 62.7043 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.3695 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 120.0 -DE/DX = 0.0012 ! ! D5 D(1,2,3,8) -62.1149 -DE/DX = 0.0008 ! ! D6 D(2,3,4,5) 177.4375 -DE/DX = -0.0002 ! ! D7 D(2,3,4,13) -2.006 -DE/DX = -0.0002 ! ! D8 D(8,3,4,5) -0.4843 -DE/DX = 0.0002 ! ! D9 D(8,3,4,13) -179.9278 -DE/DX = 0.0001 ! ! D10 D(2,3,8,7) -177.8516 -DE/DX = 0.0002 ! ! D11 D(2,3,8,9) 1.0946 -DE/DX = 0.0002 ! ! D12 D(4,3,8,7) -0.0116 -DE/DX = -0.0002 ! ! D13 D(4,3,8,9) 178.9346 -DE/DX = -0.0001 ! ! D14 D(3,4,5,6) 0.7303 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) -179.6647 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.842 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.237 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.4766 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.7302 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9205 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1273 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0242 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.477 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7692 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.3163 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.2667 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -178.6727 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.7227 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.7833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04522866 RMS(Int)= 0.01339185 Iteration 2 RMS(Cart)= 0.00140002 RMS(Int)= 0.01334679 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.01334679 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01334679 Iteration 1 RMS(Cart)= 0.01863226 RMS(Int)= 0.00546670 Iteration 2 RMS(Cart)= 0.00765124 RMS(Int)= 0.00609108 Iteration 3 RMS(Cart)= 0.00313447 RMS(Int)= 0.00665035 Iteration 4 RMS(Cart)= 0.00128346 RMS(Int)= 0.00691690 Iteration 5 RMS(Cart)= 0.00052545 RMS(Int)= 0.00703144 Iteration 6 RMS(Cart)= 0.00021510 RMS(Int)= 0.00707918 Iteration 7 RMS(Cart)= 0.00008806 RMS(Int)= 0.00709886 Iteration 8 RMS(Cart)= 0.00003605 RMS(Int)= 0.00710694 Iteration 9 RMS(Cart)= 0.00001476 RMS(Int)= 0.00711025 Iteration 10 RMS(Cart)= 0.00000604 RMS(Int)= 0.00711160 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00711216 Iteration 12 RMS(Cart)= 0.00000101 RMS(Int)= 0.00711239 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00711248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102363 0.235823 0.169774 2 8 0 0.198946 -0.696667 1.203477 3 6 0 1.322471 -0.420263 1.953307 4 6 0 1.143299 -0.023066 3.281059 5 6 0 2.255008 0.246097 4.080204 6 6 0 3.544022 0.146564 3.552289 7 6 0 3.715486 -0.228381 2.217670 8 6 0 2.610239 -0.509202 1.413635 9 1 0 2.743609 -0.815184 0.380033 10 1 0 4.715431 -0.308736 1.799054 11 1 0 4.408150 0.362076 4.174467 12 1 0 2.111650 0.543384 5.115898 13 1 0 0.132647 0.056308 3.669889 14 1 0 -0.258306 1.243805 0.578957 15 1 0 0.686997 0.281121 -0.592659 16 1 0 -1.025864 -0.113678 -0.297803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424383 0.000000 3 C 2.375203 1.378750 0.000000 4 C 3.361367 2.379473 1.397424 0.000000 5 C 4.566045 3.659475 2.416061 1.395341 0.000000 6 C 4.974484 4.173427 2.795233 2.421943 1.396480 7 C 4.357216 3.689707 2.415208 2.790895 2.413950 8 C 3.075786 2.427683 1.399108 2.423946 2.794146 9 H 3.041115 2.677204 2.156568 3.406522 3.880246 10 H 5.114903 4.572072 3.398295 3.877895 3.400759 11 H 6.033095 5.259765 3.881627 3.406724 2.158323 12 H 5.427761 4.528047 3.399030 2.150629 1.087012 13 H 3.512587 2.579643 2.142302 1.085775 2.169975 14 H 1.098989 2.089147 2.675222 3.297092 4.423901 15 H 1.098383 2.102467 2.716194 3.912344 4.929050 16 H 1.092535 2.023333 3.267440 4.185897 5.482746 6 7 8 9 10 6 C 0.000000 7 C 1.396850 0.000000 8 C 2.424009 1.395315 0.000000 9 H 3.410106 2.160044 1.086160 0.000000 10 H 2.157158 1.087008 2.149551 2.481570 0.000000 11 H 1.086402 2.158119 3.407904 4.307478 2.487368 12 H 2.157320 3.401123 3.881144 4.967242 4.302004 13 H 3.414594 3.876432 3.398374 4.289496 4.963385 14 H 4.949983 4.543537 3.463852 3.645614 5.351363 15 H 5.035999 4.162846 2.889409 2.525405 4.721918 16 H 5.981203 5.368534 4.038155 3.893649 6.115335 11 12 13 14 15 11 H 0.000000 12 H 2.488589 0.000000 13 H 4.316019 2.498927 0.000000 14 H 5.956589 5.166345 3.334195 0.000000 15 H 6.048060 5.889486 4.304319 1.786908 0.000000 16 H 7.053797 6.291573 4.136862 1.789026 1.782329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8286399 1.5478820 1.2469106 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8741283226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766500720 A.U. after 12 cycles Convg = 0.5788D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649133 -0.000232046 0.000073259 2 8 -0.000539622 -0.002737121 -0.000672721 3 6 -0.000437350 0.007220432 -0.000953119 4 6 0.000960846 -0.002074177 0.000778222 5 6 -0.000009148 0.000047287 0.000458675 6 6 -0.000262799 0.000177159 -0.000278926 7 6 0.000190519 -0.000227782 0.000221665 8 6 -0.000534090 -0.001724085 0.000057806 9 1 -0.000504497 -0.000076139 -0.000203429 10 1 -0.000006371 0.000039347 0.000020972 11 1 -0.000008185 -0.000069009 0.000010243 12 1 0.000075618 -0.000000888 -0.000002051 13 1 0.000014405 -0.000141919 0.000101267 14 1 0.000050350 -0.000176302 -0.000080011 15 1 0.000447709 -0.000096094 0.000425895 16 1 -0.000086518 0.000071336 0.000042253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007220432 RMS 0.001227814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002810223 RMS 0.000714703 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 8 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00330 0.01701 0.01954 0.02122 0.02144 Eigenvalues --- 0.02200 0.02276 0.02502 0.02594 0.02656 Eigenvalues --- 0.09851 0.10690 0.14586 0.15063 0.15758 Eigenvalues --- 0.15958 0.16008 0.16018 0.16533 0.19164 Eigenvalues --- 0.20920 0.21687 0.22240 0.24764 0.25279 Eigenvalues --- 0.33645 0.34039 0.34853 0.35142 0.35260 Eigenvalues --- 0.35355 0.35540 0.36276 0.37983 0.39572 Eigenvalues --- 0.41833 0.42752 0.45931 0.46815 0.47692 Eigenvalues --- 0.504201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-8.96180471D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.01452 1.01452 Iteration 1 RMS(Cart)= 0.07801156 RMS(Int)= 0.01357466 Iteration 2 RMS(Cart)= 0.00394322 RMS(Int)= 0.01321234 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.01321234 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01321234 Iteration 1 RMS(Cart)= 0.04183077 RMS(Int)= 0.01234997 Iteration 2 RMS(Cart)= 0.01734885 RMS(Int)= 0.01375341 Iteration 3 RMS(Cart)= 0.00712109 RMS(Int)= 0.01501690 Iteration 4 RMS(Cart)= 0.00291656 RMS(Int)= 0.01561941 Iteration 5 RMS(Cart)= 0.00119396 RMS(Int)= 0.01587830 Iteration 6 RMS(Cart)= 0.00048869 RMS(Int)= 0.01598619 Iteration 7 RMS(Cart)= 0.00020001 RMS(Int)= 0.01603066 Iteration 8 RMS(Cart)= 0.00008186 RMS(Int)= 0.01604891 Iteration 9 RMS(Cart)= 0.00003350 RMS(Int)= 0.01605639 Iteration 10 RMS(Cart)= 0.00001371 RMS(Int)= 0.01605945 Iteration 11 RMS(Cart)= 0.00000561 RMS(Int)= 0.01606070 Iteration 12 RMS(Cart)= 0.00000230 RMS(Int)= 0.01606122 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.01606143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69169 -0.00084 -0.00064 -0.00032 0.00393 2.69562 R2 2.07679 -0.00020 -0.00134 0.00031 0.00414 2.08093 R3 2.07564 0.00002 -0.00098 -0.00001 0.00400 2.07964 R4 2.06459 0.00003 -0.00011 0.00002 0.00033 2.06493 R5 2.60546 0.00032 -0.00040 0.00030 0.00004 2.60551 R6 2.64075 0.00031 0.00011 -0.00021 0.00083 2.64158 R7 2.64393 -0.00084 0.00010 0.00001 0.00008 2.64401 R8 2.63681 0.00010 -0.00015 0.00003 0.00037 2.63718 R9 2.05182 0.00001 -0.00012 0.00005 0.00024 2.05205 R10 2.63897 -0.00002 -0.00023 0.00005 0.00040 2.63936 R11 2.05415 -0.00001 -0.00016 0.00001 0.00061 2.05476 R12 2.63966 0.00002 -0.00028 0.00003 0.00057 2.64023 R13 2.05300 -0.00001 -0.00009 0.00003 0.00026 2.05326 R14 2.63676 0.00013 -0.00005 0.00002 0.00031 2.63707 R15 2.05415 -0.00002 -0.00010 0.00007 0.00012 2.05426 R16 2.05255 0.00015 -0.00011 0.00002 0.00033 2.05288 A1 1.93934 0.00006 -0.00026 0.00012 0.00054 1.93989 A2 1.95922 -0.00083 -0.00021 0.00007 0.00088 1.96010 A3 1.85456 0.00029 0.00036 -0.00004 -0.00149 1.85307 A4 1.89927 0.00006 0.00026 -0.00028 0.00021 1.89948 A5 1.91008 0.00001 0.00005 -0.00008 0.00012 1.91020 A6 1.90031 0.00044 -0.00020 0.00021 -0.00033 1.89999 A7 2.02174 -0.00281 0.00184 -0.00135 -0.00093 2.02081 A8 2.05922 0.00252 -0.00045 0.00021 -0.00030 2.05892 A9 2.12647 -0.00268 0.00067 -0.00058 0.00037 2.12684 A10 2.09737 0.00019 -0.00070 0.00035 -0.00082 2.09655 A11 2.09076 -0.00001 0.00064 -0.00029 0.00014 2.09089 A12 2.07189 0.00006 -0.00035 0.00019 0.00041 2.07229 A13 2.12046 -0.00006 -0.00025 0.00009 -0.00049 2.11997 A14 2.10036 -0.00029 0.00006 0.00008 -0.00017 2.10020 A15 2.08675 0.00022 0.00005 -0.00017 -0.00051 2.08624 A16 2.09603 0.00007 -0.00008 0.00008 0.00013 2.09615 A17 2.08705 0.00020 -0.00022 0.00009 -0.00043 2.08663 A18 2.09851 -0.00010 -0.00004 0.00014 0.00000 2.09851 A19 2.09762 -0.00010 0.00026 -0.00023 0.00001 2.09764 A20 2.10291 -0.00009 0.00016 -0.00013 0.00016 2.10307 A21 2.09522 0.00002 0.00002 -0.00008 0.00008 2.09530 A22 2.08504 0.00007 -0.00019 0.00021 -0.00024 2.08480 A23 2.08750 0.00002 0.00044 -0.00011 0.00000 2.08750 A24 2.09207 -0.00055 0.00026 -0.00017 0.00022 2.09229 A25 2.10341 0.00053 -0.00063 0.00028 -0.00002 2.10339 D1 -1.03624 0.00009 0.00128 -0.00034 0.00046 -1.03578 D2 1.09515 -0.00038 0.00128 -0.00056 0.00175 1.09690 D3 -3.11255 -0.00013 0.00115 -0.00029 0.00091 -3.11164 D4 1.91986 0.00181 0.17707 0.00000 0.00000 1.91986 D5 -1.20498 0.00001 0.12226 0.00133 0.02805 -1.17693 D6 3.12441 -0.00091 -0.02809 0.00064 0.00214 3.12654 D7 -0.00382 -0.00095 -0.03190 0.00082 -0.01942 -0.02325 D8 -0.03364 0.00083 0.02574 -0.00068 -0.02539 -0.05904 D9 3.12131 0.00079 -6.35246 -0.00049 -0.04696 3.07435 D10 -3.13341 0.00106 0.03075 -0.00135 -0.00515 -3.13856 D11 -0.01347 0.00112 0.03436 -0.00175 0.01319 -0.00028 D12 0.02529 -0.00080 -0.02523 0.00000 0.02349 0.04878 D13 -3.13796 -0.00074 6.35277 -0.00039 0.04183 -3.09613 D14 0.02250 -0.00032 -0.01060 0.00079 0.00361 0.02611 D15 -3.12899 -0.00021 -0.00678 0.00000 -0.02353 3.13066 D16 -3.13283 -0.00028 -0.00668 0.00061 0.02578 -3.10705 D17 -0.00114 -0.00016 -0.00286 -0.00019 -0.00136 -0.00250 D18 -0.00308 -0.00021 -0.00491 -0.00024 0.01987 0.01679 D19 3.13544 0.00009 0.00150 0.00001 -0.00795 3.12749 D20 -3.13472 -0.00033 6.36564 0.00056 0.04717 -3.08755 D21 0.00380 -0.00003 -0.00235 0.00082 0.01935 0.02315 D22 -0.00532 0.00024 0.00539 -0.00044 -0.02178 -0.02710 D23 -3.14104 0.00031 0.00827 0.00015 -0.02235 3.11980 D24 3.13935 -0.00006 -0.00101 -0.00070 0.00603 -3.13781 D25 0.00363 0.00000 0.00187 -0.00011 0.00546 0.00909 D26 -0.00575 0.00027 0.00963 0.00056 0.00017 -0.00559 D27 -3.12555 0.00022 0.00599 0.00097 -0.01830 3.13934 D28 3.12999 0.00020 0.00676 -0.00002 0.00073 3.13073 D29 0.01020 0.00015 0.00312 0.00038 -0.01773 -0.00753 Item Value Threshold Converged? Maximum Force 0.002810 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.068176 0.001800 NO RMS Displacement 0.015041 0.001200 NO Predicted change in Energy=-2.733462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096982 0.229328 0.170501 2 8 0 0.194094 -0.703566 1.209624 3 6 0 1.319416 -0.434322 1.959407 4 6 0 1.142171 -0.029762 3.285658 5 6 0 2.255298 0.235198 4.084576 6 6 0 3.543947 0.128317 3.556654 7 6 0 3.712149 -0.226525 2.215823 8 6 0 2.605424 -0.505209 1.412794 9 1 0 2.735751 -0.779107 0.369664 10 1 0 4.710708 -0.292269 1.791234 11 1 0 4.409035 0.347678 4.176390 12 1 0 2.112275 0.559486 5.112525 13 1 0 0.131511 0.078270 3.667857 14 1 0 -0.243568 1.242616 0.575911 15 1 0 0.694084 0.263506 -0.593790 16 1 0 -1.023893 -0.113638 -0.295577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426461 0.000000 3 C 2.376299 1.378774 0.000000 4 C 3.362563 2.379660 1.397865 0.000000 5 C 4.566534 3.659944 2.416707 1.395538 0.000000 6 C 4.973187 4.173978 2.795764 2.422180 1.396690 7 C 4.347484 3.690083 2.415388 2.790707 2.414092 8 C 3.063631 2.427990 1.399152 2.423794 2.794497 9 H 3.013467 2.677921 2.156888 3.406469 3.880750 10 H 5.100267 4.572444 3.398430 3.877715 3.400983 11 H 6.030368 5.260470 3.882303 3.407090 2.158626 12 H 5.423414 4.528505 3.399769 2.150758 1.087335 13 H 3.508065 2.580329 2.143051 1.085900 2.169965 14 H 1.101180 2.093028 2.677518 3.298779 4.423793 15 H 1.100498 2.106542 2.719710 3.916236 4.932068 16 H 1.092712 2.024138 3.267857 4.186181 5.482747 6 7 8 9 10 6 C 0.000000 7 C 1.397151 0.000000 8 C 2.424524 1.395479 0.000000 9 H 3.410791 2.160324 1.086335 0.000000 10 H 2.157529 1.087069 2.149601 2.481597 0.000000 11 H 1.086540 2.158514 3.408503 4.308211 2.487872 12 H 2.157852 3.401219 3.881338 4.967421 4.302129 13 H 3.414614 3.875857 3.397941 4.288967 4.962666 14 H 4.946893 4.527182 3.445580 3.606417 5.327075 15 H 5.036485 4.152441 2.875851 2.486703 4.704306 16 H 5.980249 5.361899 4.030360 3.875606 6.105108 11 12 13 14 15 11 H 0.000000 12 H 2.489240 0.000000 13 H 4.316062 2.498411 0.000000 14 H 5.950720 5.157279 3.325134 0.000000 15 H 6.046698 5.887351 4.302608 1.790544 0.000000 16 H 7.051808 6.287782 4.132868 1.791040 1.783989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8259934 1.5495976 1.2475523 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8581352393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766221202 A.U. after 11 cycles Convg = 0.4593D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223246 0.000026178 0.000236288 2 8 -0.000720644 -0.001705046 -0.001469038 3 6 -0.000464505 0.009240689 -0.001344290 4 6 0.001083638 -0.002032658 0.000676080 5 6 -0.000144493 0.001015314 0.000126888 6 6 -0.000363715 0.001498754 -0.000821137 7 6 0.000173364 -0.001193837 0.000610858 8 6 -0.000414086 -0.001671945 0.000130057 9 1 -0.000356981 -0.000945170 0.000198423 10 1 -0.000032156 -0.000017661 0.000078156 11 1 -0.000069068 -0.000334412 0.000014678 12 1 0.000170449 -0.001138862 0.000140618 13 1 0.000086794 -0.001178014 0.000332996 14 1 0.000335606 -0.001563901 -0.000481521 15 1 -0.000561428 -0.000168561 0.001493778 16 1 0.000053979 0.000169132 0.000077165 ------------------------------------------------------------------- Cartesian Forces: Max 0.009240689 RMS 0.001572456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002300143 RMS 0.000881994 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 8 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.80D-04 DEPred=-2.73D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.12D-01 DXMaxT set to 1.06D-01 ITU= -1 0 Eigenvalues --- 0.00331 0.01732 0.01965 0.02124 0.02144 Eigenvalues --- 0.02248 0.02302 0.02504 0.02590 0.02654 Eigenvalues --- 0.09844 0.10693 0.14580 0.15062 0.15745 Eigenvalues --- 0.15947 0.16004 0.16017 0.16519 0.19163 Eigenvalues --- 0.20888 0.21681 0.22232 0.24748 0.25184 Eigenvalues --- 0.33613 0.34038 0.34816 0.35144 0.35260 Eigenvalues --- 0.35353 0.35538 0.36128 0.37974 0.39582 Eigenvalues --- 0.41845 0.42777 0.45920 0.46792 0.47699 Eigenvalues --- 0.504071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.76721891D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.43603 1.43603 Iteration 1 RMS(Cart)= 0.04365960 RMS(Int)= 0.00177905 Iteration 2 RMS(Cart)= 0.00195978 RMS(Int)= 0.00024140 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00024139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024139 Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000749 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000780 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69562 -0.00218 -0.00564 0.00122 -0.00442 2.69120 R2 2.08093 -0.00166 -0.00595 0.00176 -0.00419 2.07674 R3 2.07964 -0.00144 -0.00574 0.00157 -0.00417 2.07547 R4 2.06493 -0.00013 -0.00048 0.00023 -0.00025 2.06468 R5 2.60551 0.00044 -0.00006 0.00387 0.00381 2.60932 R6 2.64158 -0.00002 -0.00120 -0.00128 -0.00241 2.63917 R7 2.64401 -0.00078 -0.00012 -0.00087 -0.00092 2.64309 R8 2.63718 -0.00013 -0.00053 0.00159 0.00105 2.63823 R9 2.05205 -0.00008 -0.00034 0.00014 -0.00020 2.05186 R10 2.63936 -0.00016 -0.00057 -0.00072 -0.00136 2.63800 R11 2.05476 -0.00023 -0.00088 0.00014 -0.00074 2.05403 R12 2.64023 -0.00030 -0.00082 0.00101 0.00013 2.64036 R13 2.05326 -0.00011 -0.00037 0.00014 -0.00024 2.05303 R14 2.63707 -0.00003 -0.00044 -0.00051 -0.00095 2.63613 R15 2.05426 -0.00006 -0.00017 0.00001 -0.00016 2.05411 R16 2.05288 0.00000 -0.00047 0.00035 -0.00013 2.05275 A1 1.93989 -0.00020 -0.00078 0.00069 -0.00010 1.93979 A2 1.96010 -0.00092 -0.00127 -0.00439 -0.00566 1.95444 A3 1.85307 0.00047 0.00214 0.00252 0.00466 1.85773 A4 1.89948 0.00012 -0.00030 -0.00160 -0.00191 1.89757 A5 1.91020 0.00009 -0.00018 -0.00064 -0.00083 1.90938 A6 1.89999 0.00047 0.00047 0.00366 0.00413 1.90412 A7 2.02081 -0.00222 0.00134 -0.01372 -0.01237 2.00843 A8 2.05892 0.00220 0.00042 0.01249 0.01190 2.07082 A9 2.12684 -0.00230 -0.00053 -0.01293 -0.01443 2.11241 A10 2.09655 0.00021 0.00118 0.00225 0.00264 2.09919 A11 2.09089 0.00000 -0.00020 -0.00103 -0.00112 2.08978 A12 2.07229 0.00000 -0.00058 0.00180 0.00123 2.07353 A13 2.11997 0.00000 0.00071 -0.00086 -0.00014 2.11983 A14 2.10020 -0.00027 0.00024 -0.00066 -0.00050 2.09970 A15 2.08624 0.00024 0.00073 0.00039 0.00115 2.08739 A16 2.09615 0.00005 -0.00018 0.00010 -0.00006 2.09609 A17 2.08663 0.00027 0.00061 0.00154 0.00201 2.08863 A18 2.09851 -0.00011 0.00000 -0.00032 -0.00029 2.09821 A19 2.09764 -0.00013 -0.00002 -0.00132 -0.00131 2.09633 A20 2.10307 -0.00013 -0.00023 -0.00140 -0.00167 2.10140 A21 2.09530 0.00001 -0.00012 -0.00051 -0.00061 2.09469 A22 2.08480 0.00012 0.00035 0.00190 0.00227 2.08707 A23 2.08750 0.00000 0.00000 0.00003 0.00015 2.08764 A24 2.09229 -0.00043 -0.00032 -0.00523 -0.00556 2.08673 A25 2.10339 0.00042 0.00003 0.00522 0.00524 2.10863 D1 -1.03578 0.00020 -0.00066 -0.05652 -0.05718 -1.09297 D2 1.09690 -0.00045 -0.00252 -0.06123 -0.06374 1.03316 D3 -3.11164 -0.00009 -0.00131 -0.05764 -0.05895 3.11259 D4 1.91986 0.00224 0.00000 0.00000 0.00000 1.91986 D5 -1.17693 -0.00043 -0.04028 -0.04654 -0.08669 -1.26362 D6 3.12654 -0.00111 -0.00307 -0.02759 -0.03129 3.09526 D7 -0.02325 -0.00068 0.02789 -0.03926 -0.01187 -0.03512 D8 -0.05904 0.00145 0.03647 0.01771 0.05426 -0.00477 D9 3.07435 0.00187 0.06743 0.00603 0.07368 -3.13515 D10 -3.13856 0.00141 0.00739 0.03196 0.03877 -3.09979 D11 -0.00028 0.00107 -0.01894 0.04129 0.02192 0.02164 D12 0.04878 -0.00136 -0.03373 -0.01581 -0.04954 -0.00076 D13 -3.09613 -0.00170 -0.06007 -0.00648 -0.06639 3.12067 D14 0.02611 -0.00042 -0.00518 -0.01233 -0.01761 0.00850 D15 3.13066 0.00032 0.03380 -0.01773 0.01607 -3.13645 D16 -3.10705 -0.00085 -0.03702 -0.00034 -0.03756 3.13857 D17 -0.00250 -0.00012 0.00195 -0.00575 -0.00388 -0.00638 D18 0.01679 -0.00071 -0.02853 0.00503 -0.02344 -0.00664 D19 3.12749 0.00040 0.01141 0.00116 0.01264 3.14013 D20 -3.08755 -0.00145 -0.06773 0.01046 -0.05731 3.13832 D21 0.02315 -0.00035 -0.02779 0.00659 -0.02123 0.00191 D22 -0.02710 0.00079 0.03127 -0.00318 0.02815 0.00105 D23 3.11980 0.00089 0.03209 -0.00106 0.03097 -3.13241 D24 -3.13781 -0.00031 -0.00866 0.00068 -0.00790 3.13747 D25 0.00909 -0.00021 -0.00783 0.00279 -0.00509 0.00400 D26 -0.00559 0.00023 -0.00024 0.00859 0.00822 0.00263 D27 3.13934 0.00058 0.02627 -0.00078 0.02530 -3.11854 D28 3.13073 0.00013 -0.00106 0.00648 0.00540 3.13613 D29 -0.00753 0.00048 0.02546 -0.00289 0.02249 0.01496 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.195992 0.001800 NO RMS Displacement 0.043717 0.001200 NO Predicted change in Energy=-4.723649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108608 0.236070 0.172080 2 8 0 0.206552 -0.702155 1.196060 3 6 0 1.321973 -0.393693 1.949234 4 6 0 1.145681 -0.007757 3.279812 5 6 0 2.260462 0.255386 4.077994 6 6 0 3.547556 0.144187 3.549074 7 6 0 3.716860 -0.240214 2.216485 8 6 0 2.608698 -0.511487 1.413771 9 1 0 2.733059 -0.831410 0.383158 10 1 0 4.716754 -0.336876 1.801261 11 1 0 4.414046 0.350605 4.171074 12 1 0 2.120815 0.550938 5.114620 13 1 0 0.136424 0.070238 3.672583 14 1 0 -0.347282 1.221126 0.596839 15 1 0 0.713765 0.351927 -0.546616 16 1 0 -0.985335 -0.156885 -0.348179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424124 0.000000 3 C 2.366736 1.380790 0.000000 4 C 3.360162 2.388759 1.396589 0.000000 5 C 4.568264 3.666193 2.415302 1.396093 0.000000 6 C 4.977959 4.173161 2.793211 2.421692 1.395970 7 C 4.363559 3.684687 2.414636 2.792071 2.414939 8 C 3.079674 2.419516 1.398663 2.424102 2.794181 9 H 3.042883 2.657208 2.152988 3.404229 3.880243 10 H 5.125097 4.565262 3.398480 3.879045 3.401126 11 H 6.038168 5.259468 3.879622 3.406608 2.157696 12 H 5.431222 4.537593 3.398550 2.151638 1.086943 13 H 3.512985 2.595125 2.142589 1.085796 2.170295 14 H 1.098964 2.089213 2.687569 3.307180 4.455494 15 H 1.098292 2.098875 2.674908 3.867489 4.877357 16 H 1.092581 2.025485 3.264637 4.210200 5.504196 6 7 8 9 10 6 C 0.000000 7 C 1.397219 0.000000 8 C 2.422990 1.394977 0.000000 9 H 3.411483 2.162975 1.086268 0.000000 10 H 2.157149 1.086987 2.150473 2.488096 0.000000 11 H 1.086414 2.157673 3.406641 4.309429 2.486015 12 H 2.156843 3.401834 3.881116 4.967138 4.301797 13 H 3.414169 3.877645 3.398938 4.286700 4.964576 14 H 5.004524 4.612594 3.522378 3.707704 5.433458 15 H 4.984798 4.123583 2.859960 2.518396 4.691577 16 H 5.985510 5.356779 4.018369 3.849194 6.096418 11 12 13 14 15 11 H 0.000000 12 H 2.487835 0.000000 13 H 4.315687 2.499670 0.000000 14 H 6.016910 5.191435 3.319445 0.000000 15 H 5.995722 5.836865 4.267823 1.785726 0.000000 16 H 7.059356 6.323872 4.180485 1.788598 1.784715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8402990 1.5463519 1.2460893 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8804181528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766686194 A.U. after 12 cycles Convg = 0.6890D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089960 -0.000068340 -0.000246733 2 8 0.000087007 0.000100617 0.000301355 3 6 -0.000211250 0.000286312 -0.000192198 4 6 0.000254387 -0.000241679 0.000300529 5 6 -0.000334780 -0.000018751 0.000013807 6 6 0.000168044 -0.000012525 -0.000219396 7 6 0.000125353 0.000174703 0.000086201 8 6 -0.000089881 -0.000042716 -0.000041970 9 1 -0.000080223 0.000005282 -0.000079705 10 1 -0.000029448 -0.000056493 -0.000018220 11 1 -0.000023466 0.000017740 0.000040953 12 1 0.000001836 -0.000051027 -0.000000208 13 1 -0.000029481 -0.000021127 0.000068012 14 1 0.000026242 -0.000022170 -0.000058778 15 1 0.000073444 -0.000078556 0.000030049 16 1 -0.000027744 0.000028731 0.000016303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334780 RMS 0.000133921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000628602 RMS 0.000133929 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 8 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.65D-04 DEPred=-4.72D-04 R= 9.84D-01 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.7838D-01 6.4987D-01 Trust test= 9.84D-01 RLast= 2.17D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 Eigenvalues --- 0.00347 0.01734 0.01956 0.02123 0.02152 Eigenvalues --- 0.02259 0.02337 0.02500 0.02608 0.02691 Eigenvalues --- 0.09863 0.10680 0.14541 0.15014 0.15736 Eigenvalues --- 0.15946 0.16007 0.16020 0.16520 0.19108 Eigenvalues --- 0.20848 0.21702 0.22250 0.24125 0.25165 Eigenvalues --- 0.33613 0.34025 0.34791 0.35143 0.35260 Eigenvalues --- 0.35353 0.35525 0.36122 0.37912 0.39568 Eigenvalues --- 0.41841 0.42714 0.45934 0.46771 0.47713 Eigenvalues --- 0.503271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.44552066D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95175 -0.01820 0.06646 Iteration 1 RMS(Cart)= 0.00745650 RMS(Int)= 0.00005574 Iteration 2 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69120 0.00006 -0.00005 0.00013 0.00009 2.69129 R2 2.07674 -0.00005 -0.00007 -0.00016 -0.00023 2.07651 R3 2.07547 0.00003 -0.00006 0.00027 0.00021 2.07568 R4 2.06468 0.00000 -0.00001 0.00005 0.00004 2.06472 R5 2.60932 -0.00022 -0.00019 -0.00021 -0.00039 2.60892 R6 2.63917 0.00015 0.00006 0.00025 0.00031 2.63948 R7 2.64309 -0.00008 0.00004 -0.00022 -0.00019 2.64290 R8 2.63823 -0.00019 -0.00008 -0.00033 -0.00040 2.63783 R9 2.05186 0.00005 -0.00001 0.00011 0.00011 2.05197 R10 2.63800 0.00022 0.00004 0.00044 0.00048 2.63849 R11 2.05403 -0.00001 0.00000 -0.00004 -0.00004 2.05398 R12 2.64036 -0.00005 -0.00004 -0.00013 -0.00017 2.64019 R13 2.05303 0.00001 -0.00001 0.00002 0.00001 2.05304 R14 2.63613 0.00007 0.00003 0.00021 0.00023 2.63636 R15 2.05411 -0.00002 0.00000 -0.00006 -0.00006 2.05405 R16 2.05275 0.00006 -0.00002 0.00016 0.00015 2.05290 A1 1.93979 0.00010 -0.00003 0.00088 0.00085 1.94064 A2 1.95444 -0.00020 0.00021 -0.00142 -0.00120 1.95324 A3 1.85773 0.00005 -0.00013 0.00047 0.00035 1.85808 A4 1.89757 0.00002 0.00008 -0.00009 -0.00002 1.89755 A5 1.90938 -0.00002 0.00003 -0.00011 -0.00008 1.90930 A6 1.90412 0.00005 -0.00018 0.00028 0.00011 1.90423 A7 2.00843 -0.00008 0.00066 -0.00088 -0.00022 2.00821 A8 2.07082 0.00033 -0.00055 0.00186 0.00132 2.07214 A9 2.11241 -0.00037 0.00067 -0.00207 -0.00139 2.11103 A10 2.09919 0.00004 -0.00007 0.00025 0.00018 2.09937 A11 2.08978 -0.00004 0.00004 -0.00028 -0.00024 2.08953 A12 2.07353 0.00006 -0.00009 0.00048 0.00039 2.07392 A13 2.11983 -0.00003 0.00004 -0.00020 -0.00016 2.11967 A14 2.09970 0.00000 0.00004 0.00005 0.00008 2.09978 A15 2.08739 0.00000 -0.00002 0.00001 -0.00002 2.08737 A16 2.09609 0.00000 -0.00001 -0.00005 -0.00006 2.09603 A17 2.08863 0.00003 -0.00007 0.00022 0.00015 2.08879 A18 2.09821 -0.00007 0.00001 -0.00040 -0.00039 2.09782 A19 2.09633 0.00004 0.00006 0.00018 0.00023 2.09656 A20 2.10140 -0.00006 0.00007 -0.00036 -0.00029 2.10112 A21 2.09469 0.00007 0.00002 0.00032 0.00035 2.09504 A22 2.08707 -0.00001 -0.00009 0.00002 -0.00007 2.08699 A23 2.08764 0.00002 -0.00001 0.00011 0.00010 2.08775 A24 2.08673 -0.00010 0.00025 -0.00099 -0.00073 2.08600 A25 2.10863 0.00008 -0.00025 0.00091 0.00066 2.10929 D1 -1.09297 0.00009 0.00273 0.01500 0.01773 -1.07523 D2 1.03316 0.00005 0.00296 0.01452 0.01747 1.05063 D3 3.11259 0.00003 0.00278 0.01436 0.01714 3.12974 D4 1.91986 0.00063 0.00000 0.00000 0.00000 1.91986 D5 -1.26362 0.00053 0.00232 0.00091 0.00322 -1.26040 D6 3.09526 -0.00005 0.00137 0.00117 0.00255 3.09781 D7 -0.03512 -0.00004 0.00186 0.00160 0.00348 -0.03164 D8 -0.00477 0.00006 -0.00093 0.00033 -0.00061 -0.00538 D9 -3.13515 0.00008 -0.00043 0.00076 0.00032 -3.13483 D10 -3.09979 0.00001 -0.00153 -0.00259 -0.00410 -3.10389 D11 0.02164 0.00005 -0.00193 -0.00071 -0.00263 0.01901 D12 -0.00076 -0.00009 0.00083 -0.00163 -0.00080 -0.00157 D13 3.12067 -0.00004 0.00042 0.00025 0.00067 3.12134 D14 0.00850 0.00000 0.00061 0.00102 0.00164 0.01014 D15 -3.13645 0.00001 0.00079 0.00056 0.00135 -3.13510 D16 3.13857 -0.00001 0.00010 0.00059 0.00069 3.13926 D17 -0.00638 0.00000 0.00028 0.00012 0.00040 -0.00598 D18 -0.00664 -0.00004 -0.00019 -0.00106 -0.00125 -0.00790 D19 3.14013 0.00000 -0.00008 -0.00044 -0.00052 3.13961 D20 3.13832 -0.00005 -0.00037 -0.00059 -0.00096 3.13736 D21 0.00191 -0.00001 -0.00026 0.00003 -0.00023 0.00168 D22 0.00105 0.00001 0.00009 -0.00026 -0.00018 0.00088 D23 -3.13241 0.00006 -0.00001 0.00134 0.00134 -3.13108 D24 3.13747 -0.00003 -0.00002 -0.00088 -0.00090 3.13656 D25 0.00400 0.00002 -0.00012 0.00072 0.00061 0.00461 D26 0.00263 0.00005 -0.00041 0.00160 0.00120 0.00383 D27 -3.11854 0.00001 -0.00001 -0.00028 -0.00028 -3.11882 D28 3.13613 0.00001 -0.00031 0.00000 -0.00031 3.13583 D29 0.01496 -0.00004 0.00009 -0.00188 -0.00178 0.01317 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.037991 0.001800 NO RMS Displacement 0.007458 0.001200 NO Predicted change in Energy=-3.300424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105909 0.235833 0.171412 2 8 0 0.206782 -0.703381 1.195307 3 6 0 1.320979 -0.396068 1.950377 4 6 0 1.144535 -0.010575 3.281235 5 6 0 2.259222 0.253952 4.078718 6 6 0 3.546390 0.146543 3.548521 7 6 0 3.715797 -0.236907 2.215767 8 6 0 2.607488 -0.511244 1.414082 9 1 0 2.730990 -0.830303 0.383016 10 1 0 4.715511 -0.331867 1.799800 11 1 0 4.412617 0.354641 4.170338 12 1 0 2.119760 0.547904 5.115800 13 1 0 0.135429 0.065153 3.674997 14 1 0 -0.327178 1.225571 0.594391 15 1 0 0.711647 0.337643 -0.555033 16 1 0 -0.992639 -0.146896 -0.339479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424170 0.000000 3 C 2.366437 1.380582 0.000000 4 C 3.360853 2.389657 1.396754 0.000000 5 C 4.567408 3.666477 2.415091 1.395879 0.000000 6 C 4.975151 4.172885 2.793018 2.421784 1.396227 7 C 4.359852 3.684036 2.414729 2.792460 2.415190 8 C 3.076504 2.418299 1.398564 2.424286 2.794119 9 H 3.037996 2.654723 2.152513 3.404184 3.880256 10 H 5.120549 4.564217 3.398477 3.879401 3.401472 11 H 6.035114 5.259208 3.879435 3.406500 2.157694 12 H 5.431203 4.538223 3.398388 2.151416 1.086920 13 H 3.516032 2.597036 2.143028 1.085854 2.170053 14 H 1.098842 2.089754 2.680455 3.303503 4.446802 15 H 1.098401 2.098169 2.680802 3.876287 4.886067 16 H 1.092603 2.025797 3.264714 4.206623 5.500523 6 7 8 9 10 6 C 0.000000 7 C 1.397128 0.000000 8 C 2.422819 1.395101 0.000000 9 H 3.411675 2.163547 1.086347 0.000000 10 H 2.157254 1.086957 2.150515 2.488783 0.000000 11 H 1.086420 2.157738 3.406639 4.309961 2.486461 12 H 2.157018 3.401978 3.881029 4.967122 4.302067 13 H 3.414276 3.878096 3.399271 4.286714 4.964992 14 H 4.989561 4.594927 3.507234 3.691029 5.413626 15 H 4.991137 4.127028 2.862209 2.514316 4.693018 16 H 5.983765 5.357868 4.021025 3.854149 6.098665 11 12 13 14 15 11 H 0.000000 12 H 2.487658 0.000000 13 H 4.315496 2.499307 0.000000 14 H 6.000964 5.185546 3.324261 0.000000 15 H 6.002216 5.846823 4.277783 1.785707 0.000000 16 H 7.057392 6.319007 4.175347 1.788468 1.784890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8367534 1.5473162 1.2467568 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9038729498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766688984 A.U. after 9 cycles Convg = 0.8107D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312524 -0.000156572 -0.000369347 2 8 -0.000371584 0.000081996 0.000584766 3 6 -0.000012218 0.000534599 -0.000418021 4 6 0.000065516 -0.000446447 0.000155125 5 6 -0.000073801 0.000013062 -0.000025985 6 6 0.000047686 -0.000033097 -0.000061714 7 6 0.000029606 -0.000006705 0.000030416 8 6 0.000029252 0.000051244 0.000026725 9 1 -0.000006167 0.000012832 -0.000005713 10 1 -0.000000126 -0.000002127 -0.000012653 11 1 -0.000009895 0.000020508 0.000016749 12 1 0.000008688 -0.000014394 0.000003493 13 1 -0.000009685 -0.000006185 0.000015113 14 1 -0.000009692 -0.000026242 0.000036349 15 1 -0.000021146 0.000009233 0.000001315 16 1 0.000021043 -0.000031703 0.000023381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584766 RMS 0.000174386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000644015 RMS 0.000102619 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 8 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-06 DEPred=-3.30D-06 R= 8.45D-01 SS= 1.41D+00 RLast= 3.15D-02 DXNew= 3.0000D-01 9.4510D-02 Trust test= 8.45D-01 RLast= 3.15D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00415 0.01734 0.01949 0.02125 0.02141 Eigenvalues --- 0.02257 0.02351 0.02519 0.02607 0.02687 Eigenvalues --- 0.09874 0.10684 0.14490 0.15041 0.15459 Eigenvalues --- 0.15948 0.16002 0.16019 0.16623 0.19345 Eigenvalues --- 0.20679 0.21635 0.22136 0.24100 0.25493 Eigenvalues --- 0.33616 0.34021 0.34642 0.35140 0.35260 Eigenvalues --- 0.35339 0.35474 0.36108 0.37251 0.39612 Eigenvalues --- 0.41806 0.42680 0.45824 0.46782 0.47683 Eigenvalues --- 0.499791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.01540759D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87407 0.12560 0.00247 -0.00214 Iteration 1 RMS(Cart)= 0.00145465 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69129 0.00003 0.00000 0.00012 0.00012 2.69141 R2 2.07651 -0.00001 0.00004 -0.00002 0.00002 2.07653 R3 2.07568 -0.00001 -0.00002 -0.00004 -0.00005 2.07562 R4 2.06472 -0.00002 0.00000 -0.00004 -0.00005 2.06467 R5 2.60892 -0.00007 0.00005 -0.00019 -0.00014 2.60878 R6 2.63948 0.00000 -0.00004 0.00008 0.00005 2.63953 R7 2.64290 0.00003 0.00002 0.00002 0.00005 2.64295 R8 2.63783 -0.00004 0.00005 -0.00014 -0.00009 2.63774 R9 2.05197 0.00002 -0.00001 0.00006 0.00004 2.05201 R10 2.63849 0.00004 -0.00006 0.00016 0.00010 2.63859 R11 2.05398 0.00000 0.00001 -0.00001 0.00000 2.05398 R12 2.64019 -0.00003 0.00002 -0.00009 -0.00006 2.64013 R13 2.05304 0.00001 0.00000 0.00002 0.00002 2.05305 R14 2.63636 0.00000 -0.00003 0.00006 0.00003 2.63639 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R16 2.05290 0.00000 -0.00002 0.00003 0.00001 2.05291 A1 1.94064 -0.00005 -0.00011 -0.00018 -0.00029 1.94035 A2 1.95324 0.00004 0.00016 0.00007 0.00023 1.95347 A3 1.85808 -0.00006 -0.00005 -0.00022 -0.00027 1.85781 A4 1.89755 0.00002 0.00000 0.00015 0.00016 1.89771 A5 1.90930 0.00003 0.00001 0.00011 0.00012 1.90942 A6 1.90423 0.00001 -0.00002 0.00008 0.00006 1.90429 A7 2.00821 -0.00007 0.00003 -0.00018 -0.00015 2.00807 A8 2.07214 0.00000 -0.00017 0.00021 0.00004 2.07218 A9 2.11103 0.00002 0.00018 -0.00011 0.00008 2.11110 A10 2.09937 -0.00003 -0.00003 -0.00009 -0.00011 2.09926 A11 2.08953 -0.00001 0.00003 -0.00004 0.00000 2.08953 A12 2.07392 0.00001 -0.00005 0.00011 0.00006 2.07398 A13 2.11967 -0.00001 0.00002 -0.00007 -0.00005 2.11961 A14 2.09978 0.00002 -0.00001 0.00009 0.00008 2.09986 A15 2.08737 0.00000 0.00000 0.00001 0.00002 2.08739 A16 2.09603 -0.00002 0.00001 -0.00010 -0.00009 2.09594 A17 2.08879 0.00000 -0.00002 0.00001 -0.00001 2.08877 A18 2.09782 -0.00002 0.00005 -0.00021 -0.00016 2.09766 A19 2.09656 0.00002 -0.00003 0.00020 0.00017 2.09674 A20 2.10112 -0.00003 0.00004 -0.00013 -0.00009 2.10102 A21 2.09504 0.00003 -0.00004 0.00018 0.00014 2.09517 A22 2.08699 0.00000 0.00001 -0.00005 -0.00004 2.08695 A23 2.08775 0.00004 -0.00001 0.00016 0.00015 2.08789 A24 2.08600 -0.00002 0.00009 -0.00020 -0.00011 2.08589 A25 2.10929 -0.00001 -0.00008 0.00004 -0.00004 2.10924 D1 -1.07523 -0.00003 -0.00221 -0.00156 -0.00377 -1.07901 D2 1.05063 -0.00001 -0.00218 -0.00145 -0.00362 1.04701 D3 3.12974 -0.00001 -0.00214 -0.00145 -0.00359 3.12615 D4 1.91986 0.00064 0.00000 0.00000 0.00000 1.91986 D5 -1.26040 0.00045 -0.00032 0.00041 0.00009 -1.26031 D6 3.09781 -0.00010 -0.00031 0.00031 0.00000 3.09781 D7 -0.03164 -0.00012 -0.00048 0.00047 0.00000 -0.03164 D8 -0.00538 0.00009 0.00000 -0.00010 -0.00009 -0.00547 D9 -3.13483 0.00008 -0.00017 0.00007 -0.00010 -3.13493 D10 -3.10389 0.00012 0.00049 -0.00009 0.00040 -3.10349 D11 0.01901 0.00012 0.00035 -0.00025 0.00010 0.01912 D12 -0.00157 -0.00008 0.00017 0.00033 0.00050 -0.00107 D13 3.12134 -0.00008 0.00003 0.00017 0.00020 3.12154 D14 0.01014 -0.00004 -0.00019 -0.00007 -0.00026 0.00988 D15 -3.13510 -0.00002 -0.00023 0.00032 0.00010 -3.13501 D16 3.13926 -0.00003 -0.00002 -0.00023 -0.00025 3.13901 D17 -0.00598 -0.00001 -0.00005 0.00016 0.00010 -0.00587 D18 -0.00790 -0.00001 0.00021 0.00000 0.00020 -0.00769 D19 3.13961 0.00001 0.00004 -0.00004 0.00001 3.13962 D20 3.13736 -0.00003 0.00024 -0.00040 -0.00015 3.13721 D21 0.00168 -0.00001 0.00008 -0.00043 -0.00035 0.00133 D22 0.00088 0.00002 -0.00003 0.00024 0.00020 0.00108 D23 -3.13108 0.00003 -0.00023 0.00028 0.00005 -3.13102 D24 3.13656 0.00000 0.00013 0.00027 0.00040 3.13696 D25 0.00461 0.00001 -0.00006 0.00031 0.00024 0.00486 D26 0.00383 0.00002 -0.00015 -0.00040 -0.00055 0.00328 D27 -3.11882 0.00002 -0.00001 -0.00024 -0.00025 -3.11907 D28 3.13583 0.00002 0.00004 -0.00044 -0.00040 3.13543 D29 0.01317 0.00001 0.00018 -0.00028 -0.00010 0.01308 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006537 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-1.656446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105927 0.235972 0.171508 2 8 0 0.206559 -0.703253 1.195544 3 6 0 1.320810 -0.395980 1.950417 4 6 0 1.144592 -0.010193 3.281247 5 6 0 2.259386 0.254300 4.078506 6 6 0 3.546569 0.146307 3.548323 7 6 0 3.715825 -0.237478 2.215681 8 6 0 2.607313 -0.511318 1.414080 9 1 0 2.730633 -0.830420 0.383000 10 1 0 4.715447 -0.332979 1.799613 11 1 0 4.412761 0.354433 4.170192 12 1 0 2.120127 0.548390 5.115576 13 1 0 0.135548 0.065796 3.675183 14 1 0 -0.330638 1.224748 0.594946 15 1 0 0.712955 0.340377 -0.553029 16 1 0 -0.990538 -0.148702 -0.341538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424233 0.000000 3 C 2.366317 1.380509 0.000000 4 C 3.360784 2.389644 1.396779 0.000000 5 C 4.567239 3.666398 2.415067 1.395831 0.000000 6 C 4.975102 4.172887 2.793095 2.421841 1.396280 7 C 4.359884 3.684098 2.414868 2.792550 2.415198 8 C 3.076377 2.418309 1.398590 2.424252 2.793992 9 H 3.037761 2.654685 2.152473 3.404136 3.880136 10 H 5.120554 4.564217 3.398569 3.879490 3.401542 11 H 6.035068 5.259217 3.879521 3.406480 2.157650 12 H 5.431089 4.538171 3.398377 2.151382 1.086920 13 H 3.516107 2.597130 2.143105 1.085877 2.169998 14 H 1.098851 2.089614 2.681667 3.304179 4.448054 15 H 1.098372 2.098358 2.679357 3.874388 4.883644 16 H 1.092578 2.025633 3.264435 4.207438 5.501019 6 7 8 9 10 6 C 0.000000 7 C 1.397094 0.000000 8 C 2.422739 1.395117 0.000000 9 H 3.411600 2.163539 1.086352 0.000000 10 H 2.157308 1.086957 2.150504 2.488719 0.000000 11 H 1.086428 2.157821 3.406658 4.310018 2.486725 12 H 2.157010 3.401945 3.880902 4.967002 4.302105 13 H 3.414329 3.878209 3.399304 4.286740 4.965104 14 H 4.991813 4.597690 3.509482 3.693239 5.416706 15 H 4.988799 4.125155 2.860681 2.513552 4.691298 16 H 5.983593 5.356968 4.019729 3.851858 6.097274 11 12 13 14 15 11 H 0.000000 12 H 2.487477 0.000000 13 H 4.315425 2.499236 0.000000 14 H 6.003304 5.186501 3.323907 0.000000 15 H 5.999798 5.844355 4.276280 1.785790 0.000000 16 H 7.057230 6.319989 4.177095 1.788530 1.784885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8367275 1.5473499 1.2467781 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9052162336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766689164 A.U. after 7 cycles Convg = 0.2877D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251345 -0.000189896 -0.000308972 2 8 -0.000337013 0.000091177 0.000504260 3 6 0.000044214 0.000569186 -0.000348607 4 6 0.000034580 -0.000453032 0.000138476 5 6 -0.000014539 -0.000006948 -0.000007104 6 6 0.000012550 -0.000011212 -0.000018539 7 6 0.000002443 0.000013906 0.000007090 8 6 0.000012434 0.000007743 0.000013037 9 1 -0.000002081 0.000005978 -0.000003738 10 1 0.000000408 0.000006816 -0.000007586 11 1 -0.000004399 0.000005857 0.000004301 12 1 0.000005312 -0.000005092 0.000001535 13 1 0.000001627 -0.000008440 0.000004610 14 1 -0.000000827 -0.000016945 0.000006926 15 1 -0.000007062 -0.000003147 0.000010703 16 1 0.000001010 -0.000005951 0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569186 RMS 0.000161145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000644002 RMS 0.000100345 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 8 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-07 DEPred=-1.66D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.51D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00415 0.01735 0.01942 0.02129 0.02155 Eigenvalues --- 0.02261 0.02347 0.02564 0.02621 0.02697 Eigenvalues --- 0.09874 0.10705 0.14220 0.14632 0.15033 Eigenvalues --- 0.15940 0.15999 0.16020 0.16546 0.19651 Eigenvalues --- 0.20492 0.21495 0.22057 0.24005 0.25140 Eigenvalues --- 0.33649 0.34002 0.34564 0.35107 0.35250 Eigenvalues --- 0.35306 0.35414 0.36119 0.36342 0.39517 Eigenvalues --- 0.41905 0.42700 0.45808 0.46766 0.47220 Eigenvalues --- 0.496901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.71921615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13569 -0.11964 -0.01489 0.00047 -0.00163 Iteration 1 RMS(Cart)= 0.00010034 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69141 0.00002 0.00002 0.00005 0.00007 2.69148 R2 2.07653 -0.00001 0.00000 -0.00004 -0.00004 2.07649 R3 2.07562 -0.00001 0.00000 -0.00002 -0.00002 2.07560 R4 2.06467 0.00000 -0.00001 0.00000 -0.00001 2.06467 R5 2.60878 -0.00002 -0.00002 -0.00004 -0.00006 2.60873 R6 2.63953 0.00000 0.00001 0.00000 0.00001 2.63954 R7 2.64295 0.00001 0.00000 0.00001 0.00001 2.64297 R8 2.63774 -0.00001 -0.00002 -0.00001 -0.00002 2.63771 R9 2.05201 0.00000 0.00001 0.00000 0.00000 2.05201 R10 2.63859 0.00001 0.00002 0.00000 0.00002 2.63861 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.64013 -0.00001 -0.00001 -0.00003 -0.00004 2.64009 R13 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R14 2.63639 0.00000 0.00001 -0.00001 0.00000 2.63638 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R16 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 A1 1.94035 -0.00001 -0.00002 -0.00003 -0.00006 1.94029 A2 1.95347 -0.00001 0.00001 -0.00007 -0.00006 1.95341 A3 1.85781 0.00000 -0.00003 0.00000 -0.00002 1.85779 A4 1.89771 0.00001 0.00002 0.00004 0.00006 1.89777 A5 1.90942 0.00001 0.00001 0.00004 0.00006 1.90947 A6 1.90429 0.00000 0.00001 0.00001 0.00003 1.90432 A7 2.00807 -0.00001 -0.00004 -0.00001 -0.00005 2.00802 A8 2.07218 0.00000 0.00004 -0.00003 0.00001 2.07219 A9 2.11110 0.00000 -0.00003 0.00004 0.00001 2.11112 A10 2.09926 -0.00001 -0.00001 -0.00002 -0.00003 2.09923 A11 2.08953 0.00000 -0.00001 -0.00002 -0.00002 2.08951 A12 2.07398 0.00000 0.00002 0.00002 0.00004 2.07401 A13 2.11961 0.00000 -0.00001 0.00000 -0.00001 2.11960 A14 2.09986 0.00001 0.00001 0.00003 0.00004 2.09989 A15 2.08739 0.00000 0.00000 0.00002 0.00002 2.08741 A16 2.09594 -0.00001 -0.00001 -0.00004 -0.00006 2.09588 A17 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A18 2.09766 -0.00001 -0.00003 -0.00004 -0.00007 2.09759 A19 2.09674 0.00001 0.00003 0.00005 0.00007 2.09681 A20 2.10102 -0.00001 -0.00002 -0.00002 -0.00004 2.10098 A21 2.09517 0.00001 0.00002 0.00004 0.00006 2.09523 A22 2.08695 0.00000 0.00000 -0.00002 -0.00002 2.08693 A23 2.08789 0.00001 0.00002 0.00003 0.00006 2.08795 A24 2.08589 -0.00001 -0.00003 -0.00002 -0.00006 2.08583 A25 2.10924 0.00000 0.00001 -0.00001 0.00000 2.10924 D1 -1.07901 0.00000 -0.00029 0.00010 -0.00019 -1.07920 D2 1.04701 0.00000 -0.00028 0.00008 -0.00020 1.04681 D3 3.12615 0.00000 -0.00028 0.00006 -0.00021 3.12593 D4 1.91986 0.00064 0.00000 0.00000 0.00000 1.91986 D5 -1.26031 0.00045 0.00001 -0.00005 -0.00004 -1.26035 D6 3.09781 -0.00010 0.00001 -0.00005 -0.00005 3.09777 D7 -0.03164 -0.00012 0.00001 -0.00004 -0.00003 -0.03167 D8 -0.00547 0.00009 0.00000 0.00000 0.00000 -0.00548 D9 -3.13493 0.00008 0.00000 0.00001 0.00001 -3.13492 D10 -3.10349 0.00011 0.00002 0.00000 0.00003 -3.10347 D11 0.01912 0.00012 0.00002 0.00001 0.00003 0.01914 D12 -0.00107 -0.00009 0.00004 -0.00005 -0.00002 -0.00109 D13 3.12154 -0.00008 0.00003 -0.00005 -0.00002 3.12152 D14 0.00988 -0.00004 -0.00002 0.00001 -0.00001 0.00986 D15 -3.13501 -0.00003 0.00002 -0.00004 -0.00002 -3.13503 D16 3.13901 -0.00002 -0.00002 -0.00001 -0.00003 3.13898 D17 -0.00587 -0.00001 0.00001 -0.00005 -0.00004 -0.00592 D18 -0.00769 -0.00002 0.00001 0.00004 0.00005 -0.00764 D19 3.13962 0.00000 -0.00001 -0.00004 -0.00005 3.13957 D20 3.13721 -0.00003 -0.00003 0.00009 0.00006 3.13727 D21 0.00133 -0.00001 -0.00004 0.00000 -0.00004 0.00129 D22 0.00108 0.00002 0.00002 -0.00009 -0.00007 0.00101 D23 -3.13102 0.00003 0.00003 -0.00002 0.00001 -3.13102 D24 3.13696 -0.00001 0.00004 -0.00001 0.00003 3.13699 D25 0.00486 0.00001 0.00005 0.00006 0.00011 0.00496 D26 0.00328 0.00004 -0.00005 0.00010 0.00005 0.00333 D27 -3.11907 0.00003 -0.00004 0.00009 0.00005 -3.11902 D28 3.13543 0.00002 -0.00005 0.00003 -0.00002 3.13540 D29 0.01308 0.00001 -0.00004 0.00002 -0.00002 0.01306 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-5.823033D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3805 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.1739 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.9254 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.4446 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.7307 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4016 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.1077 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0537 -DE/DX = 0.0 ! ! A8 A(2,3,4) 118.7271 -DE/DX = 0.0 ! ! A9 A(2,3,8) 120.9572 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2786 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7212 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.8301 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.445 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3129 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5985 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0884 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6779 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1872 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1341 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3797 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0446 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5735 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6275 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.5127 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8506 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.8226 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 59.9894 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.1149 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 110.0 -DE/DX = 0.0006 ! ! D5 D(1,2,3,8) -72.2102 -DE/DX = 0.0004 ! ! D6 D(2,3,4,5) 177.4917 -DE/DX = -0.0001 ! ! D7 D(2,3,4,13) -1.8131 -DE/DX = -0.0001 ! ! D8 D(8,3,4,5) -0.3135 -DE/DX = 0.0001 ! ! D9 D(8,3,4,13) -179.6183 -DE/DX = 0.0001 ! ! D10 D(2,3,8,7) -177.8171 -DE/DX = 0.0001 ! ! D11 D(2,3,8,9) 1.0953 -DE/DX = 0.0001 ! ! D12 D(4,3,8,7) -0.0615 -DE/DX = -0.0001 ! ! D13 D(4,3,8,9) 178.8509 -DE/DX = -0.0001 ! ! D14 D(3,4,5,6) 0.5659 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.6227 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.852 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.3366 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.4407 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.8868 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7488 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0763 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.062 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.3945 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7347 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.2782 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1877 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.7098 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.6468 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.7492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04546469 RMS(Int)= 0.01339569 Iteration 2 RMS(Cart)= 0.00136501 RMS(Int)= 0.01335127 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.01335127 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01335127 Iteration 1 RMS(Cart)= 0.01870834 RMS(Int)= 0.00547221 Iteration 2 RMS(Cart)= 0.00768127 RMS(Int)= 0.00609731 Iteration 3 RMS(Cart)= 0.00314807 RMS(Int)= 0.00665768 Iteration 4 RMS(Cart)= 0.00128979 RMS(Int)= 0.00692498 Iteration 5 RMS(Cart)= 0.00052838 RMS(Int)= 0.00703992 Iteration 6 RMS(Cart)= 0.00021645 RMS(Int)= 0.00708787 Iteration 7 RMS(Cart)= 0.00008867 RMS(Int)= 0.00710765 Iteration 8 RMS(Cart)= 0.00003632 RMS(Int)= 0.00711577 Iteration 9 RMS(Cart)= 0.00001488 RMS(Int)= 0.00711910 Iteration 10 RMS(Cart)= 0.00000609 RMS(Int)= 0.00712047 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00712103 Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00712126 Iteration 13 RMS(Cart)= 0.00000042 RMS(Int)= 0.00712135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129048 0.261191 0.217288 2 8 0 0.251576 -0.754184 1.141468 3 6 0 1.350754 -0.452850 1.920434 4 6 0 1.145140 -0.008361 3.228610 5 6 0 2.242515 0.283741 4.040321 6 6 0 3.540974 0.156116 3.542667 7 6 0 3.738876 -0.269154 2.226550 8 6 0 2.647863 -0.570638 1.410953 9 1 0 2.792921 -0.915929 0.391155 10 1 0 4.747083 -0.372541 1.833666 11 1 0 4.393494 0.387269 4.175250 12 1 0 2.080906 0.617590 5.062078 13 1 0 0.127535 0.087709 3.595313 14 1 0 -0.412671 1.186625 0.738597 15 1 0 0.675363 0.489949 -0.495522 16 1 0 -0.991859 -0.126533 -0.329580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424770 0.000000 3 C 2.366511 1.380501 0.000000 4 C 3.280895 2.389743 1.396843 0.000000 5 C 4.498933 3.666671 2.414897 1.395862 0.000000 6 C 4.953609 4.173074 2.792766 2.421922 1.396404 7 C 4.390812 3.684280 2.414659 2.792776 2.415482 8 C 3.134965 2.418368 1.398548 2.424501 2.794253 9 H 3.154955 2.654725 2.152436 3.404410 3.880537 10 H 5.175997 4.564469 3.398386 3.879753 3.401896 11 H 6.011218 5.259490 3.879209 3.406531 2.157692 12 H 5.336938 4.538656 3.398366 2.151529 1.086995 13 H 3.392194 2.597215 2.143289 1.085920 2.170161 14 H 1.099378 2.090519 2.682217 3.170951 4.332043 15 H 1.098865 2.099333 2.679901 3.786576 4.803370 16 H 1.092629 2.025847 3.264488 4.152282 5.452113 6 7 8 9 10 6 C 0.000000 7 C 1.397206 0.000000 8 C 2.422814 1.395135 0.000000 9 H 3.411875 2.163752 1.086395 0.000000 10 H 2.157513 1.086982 2.150501 2.488947 0.000000 11 H 1.086454 2.157973 3.406781 4.310398 2.487037 12 H 2.157166 3.402263 3.881242 4.967511 4.302500 13 H 3.414530 3.878485 3.399544 4.286980 4.965426 14 H 4.955408 4.644204 3.592617 3.849320 5.500294 15 H 4.962876 4.167856 2.941130 2.691977 4.769477 16 H 5.968313 5.379032 4.058849 3.932831 6.138046 11 12 13 14 15 11 H 0.000000 12 H 2.487484 0.000000 13 H 4.315607 2.499566 0.000000 14 H 5.962279 5.023367 3.108097 0.000000 15 H 5.970858 5.734000 4.146908 1.786680 0.000000 16 H 7.039851 6.250246 4.087019 1.789090 1.785277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7974853 1.5502378 1.2560882 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9911864962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766404506 A.U. after 12 cycles Convg = 0.6148D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341262 -0.000003760 0.000358081 2 8 0.000128783 -0.002513412 -0.000941020 3 6 -0.000637678 0.006357592 -0.001228967 4 6 0.000948362 -0.001662712 0.000925981 5 6 -0.000218326 0.000123425 0.000310927 6 6 -0.000081464 0.000140222 -0.000361189 7 6 0.000168777 -0.000244534 0.000477260 8 6 -0.000600373 -0.001746876 0.000017253 9 1 -0.000372456 0.000034067 -0.000079135 10 1 -0.000018768 0.000065784 0.000003113 11 1 -0.000011411 -0.000060257 0.000012705 12 1 0.000068814 -0.000013326 -0.000002551 13 1 0.000007552 -0.000156177 0.000176042 14 1 0.000114401 -0.000148146 -0.000193982 15 1 0.000252009 -0.000220538 0.000417201 16 1 -0.000089484 0.000048648 0.000108279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357592 RMS 0.001108323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002094894 RMS 0.000574614 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 9 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.01735 0.01943 0.02129 0.02155 Eigenvalues --- 0.02262 0.02346 0.02565 0.02618 0.02697 Eigenvalues --- 0.09874 0.10707 0.14219 0.14629 0.15031 Eigenvalues --- 0.15940 0.15999 0.16020 0.16546 0.19652 Eigenvalues --- 0.20485 0.21480 0.22055 0.24010 0.25141 Eigenvalues --- 0.33649 0.34002 0.34564 0.35107 0.35250 Eigenvalues --- 0.35305 0.35414 0.36118 0.36343 0.39513 Eigenvalues --- 0.41905 0.42699 0.45808 0.46764 0.47220 Eigenvalues --- 0.496901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.54628719D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.00288 0.99712 Iteration 1 RMS(Cart)= 0.07705499 RMS(Int)= 0.00410135 Iteration 2 RMS(Cart)= 0.00394380 RMS(Int)= 0.00267075 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00267074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00267074 Iteration 1 RMS(Cart)= 0.04623428 RMS(Int)= 0.01363224 Iteration 2 RMS(Cart)= 0.01919844 RMS(Int)= 0.01518060 Iteration 3 RMS(Cart)= 0.00788543 RMS(Int)= 0.01657721 Iteration 4 RMS(Cart)= 0.00323267 RMS(Int)= 0.01724415 Iteration 5 RMS(Cart)= 0.00132483 RMS(Int)= 0.01753110 Iteration 6 RMS(Cart)= 0.00054289 RMS(Int)= 0.01765084 Iteration 7 RMS(Cart)= 0.00022246 RMS(Int)= 0.01770026 Iteration 8 RMS(Cart)= 0.00009116 RMS(Int)= 0.01772056 Iteration 9 RMS(Cart)= 0.00003735 RMS(Int)= 0.01772889 Iteration 10 RMS(Cart)= 0.00001531 RMS(Int)= 0.01773231 Iteration 11 RMS(Cart)= 0.00000627 RMS(Int)= 0.01773371 Iteration 12 RMS(Cart)= 0.00000257 RMS(Int)= 0.01773428 Iteration 13 RMS(Cart)= 0.00000105 RMS(Int)= 0.01773452 Iteration 14 RMS(Cart)= 0.00000043 RMS(Int)= 0.01773461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69243 -0.00084 -0.00113 0.00018 0.00493 2.69736 R2 2.07752 -0.00025 -0.00101 -0.00002 0.00527 2.08279 R3 2.07655 -0.00013 -0.00087 -0.00008 0.00490 2.08146 R4 2.06477 0.00000 -0.00005 -0.00005 0.00047 2.06524 R5 2.60877 0.00016 0.00015 -0.00019 0.00019 2.60896 R6 2.63965 0.00050 -0.00017 0.00006 0.00100 2.64065 R7 2.64287 -0.00075 0.00003 0.00006 -0.00004 2.64283 R8 2.63780 -0.00006 0.00003 -0.00011 0.00033 2.63812 R9 2.05209 0.00004 -0.00012 0.00005 0.00036 2.05245 R10 2.63882 0.00002 -0.00033 0.00012 0.00059 2.63941 R11 2.05412 -0.00002 -0.00014 0.00000 0.00074 2.05487 R12 2.64034 -0.00012 -0.00015 -0.00010 0.00093 2.64127 R13 2.05310 -0.00001 -0.00006 0.00002 0.00028 2.05338 R14 2.63642 0.00025 -0.00006 0.00003 0.00034 2.63676 R15 2.05410 -0.00003 -0.00005 0.00000 0.00020 2.05430 R16 2.05299 0.00001 -0.00009 0.00001 0.00041 2.05340 A1 1.94039 0.00022 0.00025 -0.00034 0.00055 1.94095 A2 1.95364 -0.00080 -0.00040 0.00015 0.00116 1.95481 A3 1.85743 0.00017 0.00065 -0.00029 -0.00180 1.85563 A4 1.89780 0.00007 -0.00025 0.00021 0.00020 1.89801 A5 1.90956 0.00000 -0.00026 0.00017 0.00037 1.90993 A6 1.90421 0.00037 0.00002 0.00010 -0.00055 1.90366 A7 2.00773 -0.00193 0.00049 -0.00022 -0.00149 2.00624 A8 2.07225 0.00208 -0.00011 0.00010 -0.00051 2.07174 A9 2.11125 -0.00209 -0.00022 0.00007 -0.00045 2.11080 A10 2.09959 0.00004 -0.00022 -0.00017 0.00103 2.10061 A11 2.08917 0.00007 0.00036 -0.00001 -0.00045 2.08872 A12 2.07413 0.00008 -0.00021 0.00009 0.00031 2.07443 A13 2.11978 -0.00015 -0.00011 -0.00008 -0.00001 2.11977 A14 2.09978 -0.00023 0.00000 0.00012 -0.00025 2.09952 A15 2.08748 0.00018 -0.00011 0.00003 0.00007 2.08755 A16 2.09591 0.00005 0.00012 -0.00015 0.00021 2.09611 A17 2.08889 0.00013 -0.00010 -0.00002 0.00037 2.08926 A18 2.09751 -0.00007 0.00031 -0.00023 -0.00035 2.09716 A19 2.09679 -0.00006 -0.00022 0.00025 -0.00002 2.09676 A20 2.10097 0.00001 0.00015 -0.00013 0.00004 2.10100 A21 2.09531 -0.00002 -0.00028 0.00019 0.00006 2.09538 A22 2.08689 0.00001 0.00011 -0.00006 -0.00010 2.08679 A23 2.08763 0.00000 0.00012 0.00022 -0.00062 2.08701 A24 2.08583 -0.00038 0.00017 -0.00019 0.00029 2.08612 A25 2.10951 0.00039 -0.00022 -0.00004 0.00023 2.10973 D1 -1.07927 0.00020 0.00402 -0.00397 -0.00039 -1.07965 D2 1.04703 -0.00012 0.00359 -0.00383 0.00109 1.04813 D3 3.12593 -0.00002 0.00380 -0.00381 -0.00004 3.12588 D4 1.74533 0.00128 0.17403 0.00000 0.00000 1.74533 D5 -1.38144 -0.00033 0.12070 -0.00009 -0.00613 -1.38758 D6 3.12565 -0.00080 -0.02775 -0.00011 -0.00091 3.12473 D7 -0.00028 -0.00084 -0.03127 -0.00010 0.00769 0.00741 D8 -0.03066 0.00077 0.02521 -0.00002 0.00517 -0.02549 D9 3.12660 0.00073 -6.24342 -0.00001 0.01377 3.14037 D10 -3.13247 0.00093 0.02849 0.00050 0.00289 -3.12957 D11 -0.01315 0.00101 0.03207 0.00022 -0.00196 -0.01511 D12 0.02417 -0.00071 -0.02567 0.00041 -0.00332 0.02085 D13 -3.13969 -0.00064 6.24302 0.00012 -0.00818 3.13531 D14 0.01980 -0.00033 -0.00964 -0.00031 -0.00287 0.01694 D15 -3.12827 -0.00020 -0.00682 0.00006 0.00576 -3.12251 D16 -3.13788 -0.00029 6.25908 -0.00031 -0.01170 3.13361 D17 -0.00277 -0.00015 -0.00320 0.00005 -0.00308 -0.00584 D18 -0.00256 -0.00018 -0.00532 0.00024 -0.00129 -0.00385 D19 3.13797 0.00010 0.00164 -0.00003 0.00319 3.14116 D20 -3.13764 -0.00031 6.25695 -0.00013 -0.00995 3.13559 D21 0.00288 -0.00004 -0.00120 -0.00040 -0.00547 -0.00259 D22 -0.00397 0.00024 0.00484 0.00015 0.00315 -0.00082 D23 -3.13940 0.00025 0.00830 0.00008 0.00351 -3.13589 D24 3.13868 -0.00003 -0.00211 0.00042 -0.00132 3.13736 D25 0.00326 -0.00002 0.00135 0.00035 -0.00097 0.00229 D26 -0.00678 0.00020 0.01058 -0.00048 -0.00085 -0.00763 D27 -3.12579 0.00013 0.00695 -0.00019 0.00407 -3.12172 D28 3.12867 0.00019 0.00713 -0.00040 -0.00120 3.12747 D29 0.00966 0.00013 0.00351 -0.00011 0.00372 0.01338 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.015237 0.001800 NO RMS Displacement 0.003802 0.001200 NO Predicted change in Energy=-3.487573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130413 0.262978 0.216331 2 8 0 0.252958 -0.754554 1.141033 3 6 0 1.351917 -0.450163 1.919295 4 6 0 1.145202 -0.006426 3.228115 5 6 0 2.242426 0.287707 4.039594 6 6 0 3.541199 0.159528 3.542025 7 6 0 3.739811 -0.269794 2.226808 8 6 0 2.649011 -0.571240 1.410606 9 1 0 2.794418 -0.923209 0.392912 10 1 0 4.748337 -0.376653 1.835375 11 1 0 4.393626 0.389443 4.175440 12 1 0 2.080677 0.615820 5.063601 13 1 0 0.127597 0.079646 3.597850 14 1 0 -0.416909 1.189791 0.739501 15 1 0 0.674214 0.494667 -0.499286 16 1 0 -0.992651 -0.127541 -0.329950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427381 0.000000 3 C 2.367690 1.380600 0.000000 4 C 3.281861 2.389917 1.397370 0.000000 5 C 4.499813 3.666871 2.415186 1.396034 0.000000 6 C 4.954965 4.172869 2.792478 2.422164 1.396716 7 C 4.393688 3.684026 2.414360 2.793559 2.416435 8 C 3.138058 2.418128 1.398527 2.425653 2.795474 9 H 3.161148 2.654647 2.152772 3.405698 3.881920 10 H 5.180022 4.564356 3.398252 3.880640 3.402872 11 H 6.013108 5.259419 3.879062 3.406816 2.157885 12 H 5.339424 4.539276 3.399128 2.152049 1.087388 13 H 3.396299 2.597605 2.144109 1.086109 2.170468 14 H 1.102166 2.095335 2.685165 3.172433 4.333179 15 H 1.101459 2.104438 2.683565 3.790309 4.806616 16 H 1.092878 2.026938 3.264994 4.152699 5.452620 6 7 8 9 10 6 C 0.000000 7 C 1.397698 0.000000 8 C 2.423421 1.395313 0.000000 9 H 3.412758 2.164231 1.086613 0.000000 10 H 2.158084 1.087089 2.150688 2.489422 0.000000 11 H 1.086604 2.158526 3.407477 4.311385 2.487695 12 H 2.157897 3.403591 3.882845 4.969243 4.303819 13 H 3.414993 3.879427 3.400767 4.288273 4.966464 14 H 4.958045 4.649817 3.598817 3.859730 5.507672 15 H 4.966299 4.172995 2.946808 2.702158 4.775806 16 H 5.969120 5.380841 4.060556 3.936688 6.140817 11 12 13 14 15 11 H 0.000000 12 H 2.487933 0.000000 13 H 4.316085 2.500087 0.000000 14 H 5.965525 5.026453 3.114333 0.000000 15 H 5.974795 5.739211 4.154221 1.791184 0.000000 16 H 7.041150 6.252066 4.089681 1.791806 1.787248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7916805 1.5494062 1.2555165 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8563465570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766404846 A.U. after 9 cycles Convg = 0.5202D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968024 0.000486053 0.000816399 2 8 -0.000123578 -0.001070613 -0.002097797 3 6 -0.000895394 0.006021590 -0.000843196 4 6 0.001219141 -0.001925493 0.000772448 5 6 -0.000160063 -0.000335018 0.000405060 6 6 -0.000128486 0.000011611 -0.000523010 7 6 0.000065978 0.000032501 0.000695562 8 6 -0.000491599 -0.001730366 0.000225585 9 1 -0.000432029 0.000277164 0.000011692 10 1 -0.000078605 0.000089705 0.000059329 11 1 -0.000075555 -0.000031274 -0.000089116 12 1 0.000127469 0.000144704 -0.000335037 13 1 0.000116822 0.000220342 -0.000054910 14 1 0.000669346 -0.001739180 -0.000953235 15 1 -0.000825008 -0.000657059 0.001689873 16 1 0.000043537 0.000205334 0.000220350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021590 RMS 0.001157274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002590794 RMS 0.000725511 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 9 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.39D-07 DEPred=-3.49D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.97D-02 DXMaxT set to 1.78D-01 ITU= 0 0 Eigenvalues --- 0.00415 0.01737 0.01942 0.02110 0.02143 Eigenvalues --- 0.02287 0.02351 0.02584 0.02602 0.02694 Eigenvalues --- 0.09862 0.10707 0.14233 0.14628 0.15019 Eigenvalues --- 0.15936 0.15998 0.16020 0.16551 0.19609 Eigenvalues --- 0.20500 0.21511 0.22049 0.24003 0.25093 Eigenvalues --- 0.33657 0.34026 0.34578 0.35107 0.35250 Eigenvalues --- 0.35318 0.35414 0.36106 0.36445 0.39521 Eigenvalues --- 0.41934 0.42649 0.45824 0.46808 0.47151 Eigenvalues --- 0.496851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.41700568D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50748 0.49252 Iteration 1 RMS(Cart)= 0.01348404 RMS(Int)= 0.00020374 Iteration 2 RMS(Cart)= 0.00027201 RMS(Int)= 0.00009355 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009355 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69736 -0.00259 -0.00243 -0.00330 -0.00573 2.69163 R2 2.08279 -0.00209 -0.00260 -0.00344 -0.00604 2.07676 R3 2.08146 -0.00184 -0.00241 -0.00267 -0.00508 2.07638 R4 2.06524 -0.00022 -0.00023 -0.00016 -0.00039 2.06485 R5 2.60896 0.00021 -0.00009 0.00202 0.00193 2.61089 R6 2.64065 0.00003 -0.00049 -0.00110 -0.00157 2.63908 R7 2.64283 -0.00082 0.00002 -0.00098 -0.00093 2.64190 R8 2.63812 -0.00021 -0.00016 0.00029 0.00013 2.63825 R9 2.05245 -0.00011 -0.00018 0.00004 -0.00014 2.05231 R10 2.63941 -0.00027 -0.00029 -0.00046 -0.00078 2.63863 R11 2.05487 -0.00029 -0.00037 -0.00059 -0.00096 2.05391 R12 2.64127 -0.00063 -0.00046 -0.00042 -0.00091 2.64036 R13 2.05338 -0.00012 -0.00014 -0.00011 -0.00025 2.05314 R14 2.63676 0.00012 -0.00017 -0.00005 -0.00022 2.63654 R15 2.05430 -0.00010 -0.00010 -0.00024 -0.00034 2.05396 R16 2.05340 -0.00016 -0.00020 -0.00023 -0.00043 2.05297 A1 1.94095 0.00002 -0.00027 0.00223 0.00195 1.94290 A2 1.95481 -0.00114 -0.00057 -0.00656 -0.00713 1.94767 A3 1.85563 0.00042 0.00089 0.00318 0.00407 1.85969 A4 1.89801 0.00016 -0.00010 -0.00093 -0.00104 1.89697 A5 1.90993 0.00005 -0.00018 -0.00071 -0.00090 1.90903 A6 1.90366 0.00053 0.00027 0.00299 0.00327 1.90693 A7 2.00624 -0.00182 0.00073 -0.00910 -0.00837 1.99787 A8 2.07174 0.00221 0.00025 0.01122 0.01113 2.08287 A9 2.11080 -0.00200 0.00022 -0.01178 -0.01188 2.09892 A10 2.10061 -0.00020 -0.00050 0.00093 0.00020 2.10082 A11 2.08872 0.00016 0.00022 -0.00048 -0.00023 2.08849 A12 2.07443 -0.00001 -0.00015 0.00172 0.00153 2.07597 A13 2.11977 -0.00015 0.00001 -0.00112 -0.00114 2.11863 A14 2.09952 -0.00014 0.00013 -0.00027 -0.00015 2.09937 A15 2.08755 0.00016 -0.00003 0.00045 0.00043 2.08798 A16 2.09611 -0.00002 -0.00010 -0.00019 -0.00028 2.09584 A17 2.08926 0.00005 -0.00018 0.00101 0.00079 2.09005 A18 2.09716 0.00000 0.00017 -0.00029 -0.00010 2.09706 A19 2.09676 -0.00005 0.00001 -0.00073 -0.00070 2.09606 A20 2.10100 0.00000 -0.00002 -0.00118 -0.00121 2.09980 A21 2.09538 -0.00005 -0.00003 -0.00034 -0.00036 2.09501 A22 2.08679 0.00005 0.00005 0.00151 0.00156 2.08835 A23 2.08701 0.00013 0.00030 0.00048 0.00082 2.08783 A24 2.08612 -0.00048 -0.00014 -0.00487 -0.00504 2.08108 A25 2.10973 0.00035 -0.00011 0.00454 0.00440 2.11413 D1 -1.07965 0.00033 0.00019 -0.00137 -0.00118 -1.08083 D2 1.04813 -0.00026 -0.00054 -0.00562 -0.00615 1.04197 D3 3.12588 0.00001 0.00002 -0.00366 -0.00365 3.12223 D4 1.74533 0.00117 0.00000 0.00000 0.00000 1.74533 D5 -1.38758 -0.00025 0.00302 -0.04819 -0.04516 -1.43274 D6 3.12473 -0.00076 0.00045 -0.02312 -0.02296 3.10178 D7 0.00741 -0.00098 -0.00379 -0.02847 -0.03250 -0.02508 D8 -0.02549 0.00065 -0.00255 0.02472 0.02219 -0.00330 D9 3.14037 0.00043 -0.00678 0.01937 0.01265 -3.13016 D10 -3.12957 0.00082 -0.00143 0.02629 0.02459 -3.10499 D11 -0.01511 0.00101 0.00097 0.03277 0.03349 0.01839 D12 0.02085 -0.00064 0.00164 -0.02275 -0.02110 -0.00025 D13 3.13531 -0.00045 0.00403 -0.01626 -0.01219 3.12313 D14 0.01694 -0.00025 0.00141 -0.01180 -0.01044 0.00650 D15 -3.12251 -0.00034 -0.00284 -0.00904 -0.01187 -3.13439 D16 3.13361 -0.00002 0.00576 -0.00627 -0.00062 3.13299 D17 -0.00584 -0.00011 0.00151 -0.00351 -0.00206 -0.00790 D18 -0.00385 -0.00016 0.00063 -0.00294 -0.00228 -0.00613 D19 3.14116 -0.00002 -0.00157 0.00250 0.00095 -3.14108 D20 3.13559 -0.00007 0.00490 -0.00571 -0.00083 3.13476 D21 -0.00259 0.00007 0.00270 -0.00028 0.00239 -0.00020 D22 -0.00082 0.00017 -0.00155 0.00490 0.00337 0.00254 D23 -3.13589 0.00016 -0.00173 0.00618 0.00442 -3.13148 D24 3.13736 0.00003 0.00065 -0.00053 0.00014 3.13750 D25 0.00229 0.00002 0.00048 0.00075 0.00119 0.00348 D26 -0.00763 0.00022 0.00042 0.00789 0.00826 0.00063 D27 -3.12172 0.00004 -0.00201 0.00146 -0.00067 -3.12239 D28 3.12747 0.00023 0.00059 0.00661 0.00720 3.13468 D29 0.01338 0.00005 -0.00183 0.00018 -0.00172 0.01166 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.052492 0.001800 NO RMS Displacement 0.013533 0.001200 NO Predicted change in Energy=-1.428410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135196 0.259338 0.217119 2 8 0 0.263541 -0.758415 1.130333 3 6 0 1.352956 -0.429490 1.913828 4 6 0 1.146875 0.001360 3.226164 5 6 0 2.244631 0.289679 4.039124 6 6 0 3.542860 0.156270 3.542672 7 6 0 3.741763 -0.274827 2.228591 8 6 0 2.650026 -0.569025 1.411194 9 1 0 2.789509 -0.922083 0.393293 10 1 0 4.750503 -0.389333 1.840388 11 1 0 4.395613 0.380768 4.177367 12 1 0 2.083821 0.618494 5.062515 13 1 0 0.129806 0.091343 3.596228 14 1 0 -0.444687 1.171694 0.745854 15 1 0 0.673104 0.514613 -0.482011 16 1 0 -0.983703 -0.140383 -0.343410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424350 0.000000 3 C 2.359640 1.381623 0.000000 4 C 3.280946 2.397925 1.396541 0.000000 5 C 4.502468 3.672095 2.414368 1.396102 0.000000 6 C 4.959639 4.172525 2.791402 2.421759 1.396303 7 C 4.400246 3.679410 2.414414 2.793720 2.416216 8 C 3.141570 2.410407 1.398034 2.424647 2.794232 9 H 3.159223 2.636385 2.149036 3.402374 3.880379 10 H 5.189011 4.557766 3.398578 3.880612 3.402190 11 H 6.018849 5.258914 3.877872 3.406323 2.157343 12 H 5.341432 4.546576 3.398039 2.151955 1.086880 13 H 3.393645 2.611630 2.144256 1.086036 2.169788 14 H 1.098971 2.091586 2.675719 3.170913 4.342350 15 H 1.098771 2.094754 2.663377 3.773387 4.791759 16 H 1.092673 2.027190 3.261699 4.159484 5.460192 6 7 8 9 10 6 C 0.000000 7 C 1.397217 0.000000 8 C 2.422066 1.395199 0.000000 9 H 3.413059 2.166575 1.086383 0.000000 10 H 2.157280 1.086909 2.151396 2.494676 0.000000 11 H 1.086474 2.157557 3.406008 4.312332 2.486056 12 H 2.156935 3.402634 3.881100 4.967193 4.302210 13 H 3.414092 3.879529 3.400289 4.284839 4.966374 14 H 4.975319 4.670899 3.612482 3.868878 5.533969 15 H 4.956005 4.169802 2.943929 2.703594 4.778686 16 H 5.973224 5.381756 4.057875 3.923125 6.141016 11 12 13 14 15 11 H 0.000000 12 H 2.486841 0.000000 13 H 4.314927 2.499212 0.000000 14 H 5.985762 5.033184 3.101908 0.000000 15 H 5.965299 5.722123 4.135984 1.785739 0.000000 16 H 7.045996 6.261759 4.100530 1.788458 1.786964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8106935 1.5482807 1.2543763 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9801169178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766545484 A.U. after 11 cycles Convg = 0.7285D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198890 -0.000068920 -0.000282483 2 8 -0.000191755 0.000002226 0.000347874 3 6 0.000093337 0.000204151 -0.000390936 4 6 0.000098582 -0.000180285 0.000267879 5 6 -0.000180994 -0.000044213 -0.000048354 6 6 0.000121902 -0.000026261 -0.000124237 7 6 0.000005735 0.000044817 0.000138910 8 6 -0.000084485 -0.000001223 0.000015783 9 1 0.000027793 0.000034380 0.000014251 10 1 0.000004344 -0.000006771 -0.000038298 11 1 -0.000018427 0.000005705 0.000015306 12 1 -0.000002253 0.000001894 0.000021512 13 1 0.000001898 0.000017536 0.000032400 14 1 -0.000005774 -0.000003084 0.000045421 15 1 -0.000073082 0.000025837 -0.000039677 16 1 0.000004290 -0.000005789 0.000024651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390936 RMS 0.000121821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000333905 RMS 0.000069718 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 9 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-04 DEPred=-1.43D-04 R= 9.85D-01 SS= 1.41D+00 RLast= 8.75D-02 DXNew= 3.0000D-01 2.6238D-01 Trust test= 9.85D-01 RLast= 8.75D-02 DXMaxT set to 2.62D-01 ITU= 1 0 0 Eigenvalues --- 0.00417 0.01737 0.01940 0.02110 0.02143 Eigenvalues --- 0.02292 0.02348 0.02579 0.02592 0.02688 Eigenvalues --- 0.09894 0.10692 0.14231 0.14668 0.15048 Eigenvalues --- 0.15936 0.15999 0.16023 0.16568 0.19694 Eigenvalues --- 0.20538 0.21529 0.22042 0.24216 0.25101 Eigenvalues --- 0.33663 0.34019 0.34578 0.35106 0.35250 Eigenvalues --- 0.35318 0.35413 0.36133 0.36429 0.39525 Eigenvalues --- 0.41931 0.42574 0.45823 0.46795 0.47153 Eigenvalues --- 0.497591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.29903816D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98493 0.01108 0.00400 Iteration 1 RMS(Cart)= 0.00250624 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69163 0.00009 0.00007 0.00012 0.00019 2.69182 R2 2.07676 0.00002 0.00007 -0.00004 0.00003 2.07678 R3 2.07638 -0.00002 0.00006 -0.00005 0.00001 2.07639 R4 2.06485 -0.00001 0.00000 -0.00002 -0.00001 2.06484 R5 2.61089 0.00001 -0.00003 -0.00014 -0.00017 2.61072 R6 2.63908 0.00017 0.00002 0.00044 0.00046 2.63954 R7 2.64190 -0.00005 0.00001 -0.00020 -0.00019 2.64171 R8 2.63825 -0.00012 0.00000 -0.00030 -0.00030 2.63795 R9 2.05231 0.00001 0.00000 0.00003 0.00004 2.05235 R10 2.63863 0.00008 0.00001 0.00023 0.00024 2.63887 R11 2.05391 0.00002 0.00001 0.00004 0.00005 2.05396 R12 2.64036 -0.00009 0.00001 -0.00023 -0.00022 2.64014 R13 2.05314 0.00000 0.00000 -0.00002 -0.00001 2.05312 R14 2.63654 0.00004 0.00000 0.00015 0.00015 2.63670 R15 2.05396 0.00002 0.00000 0.00003 0.00004 2.05399 R16 2.05297 -0.00002 0.00000 -0.00004 -0.00004 2.05293 A1 1.94290 -0.00007 -0.00003 -0.00031 -0.00034 1.94256 A2 1.94767 0.00014 0.00010 0.00058 0.00068 1.94835 A3 1.85969 -0.00005 -0.00005 -0.00020 -0.00026 1.85944 A4 1.89697 0.00000 0.00001 0.00016 0.00018 1.89715 A5 1.90903 0.00001 0.00001 -0.00008 -0.00007 1.90896 A6 1.90693 -0.00003 -0.00005 -0.00016 -0.00021 1.90672 A7 1.99787 0.00016 0.00013 0.00048 0.00062 1.99849 A8 2.08287 -0.00002 -0.00017 0.00004 -0.00012 2.08274 A9 2.09892 0.00008 0.00018 0.00017 0.00036 2.09928 A10 2.10082 -0.00006 -0.00001 -0.00023 -0.00023 2.10059 A11 2.08849 0.00002 0.00001 0.00012 0.00013 2.08862 A12 2.07597 0.00003 -0.00002 0.00013 0.00011 2.07608 A13 2.11863 -0.00004 0.00002 -0.00025 -0.00024 2.11839 A14 2.09937 0.00001 0.00000 0.00001 0.00002 2.09939 A15 2.08798 -0.00001 -0.00001 0.00002 0.00001 2.08799 A16 2.09584 -0.00001 0.00000 -0.00003 -0.00003 2.09581 A17 2.09005 -0.00001 -0.00001 -0.00009 -0.00010 2.08995 A18 2.09706 -0.00002 0.00000 -0.00011 -0.00011 2.09695 A19 2.09606 0.00003 0.00001 0.00020 0.00021 2.09627 A20 2.09980 0.00002 0.00002 0.00008 0.00010 2.09989 A21 2.09501 0.00003 0.00001 0.00019 0.00020 2.09521 A22 2.08835 -0.00004 -0.00002 -0.00027 -0.00029 2.08806 A23 2.08783 0.00002 -0.00001 0.00010 0.00009 2.08792 A24 2.08108 0.00002 0.00007 0.00011 0.00019 2.08126 A25 2.11413 -0.00004 -0.00007 -0.00020 -0.00027 2.11386 D1 -1.08083 -0.00001 0.00002 0.00568 0.00570 -1.07512 D2 1.04197 0.00004 0.00009 0.00608 0.00617 1.04814 D3 3.12223 0.00005 0.00006 0.00608 0.00614 3.12837 D4 1.74533 0.00033 0.00000 0.00000 0.00000 1.74533 D5 -1.43274 0.00023 0.00071 -0.00058 0.00013 -1.43261 D6 3.10178 -0.00006 0.00035 -0.00056 -0.00021 3.10157 D7 -0.02508 -0.00007 0.00046 -0.00078 -0.00032 -0.02540 D8 -0.00330 0.00004 -0.00036 0.00000 -0.00035 -0.00365 D9 -3.13016 0.00003 -0.00025 -0.00022 -0.00046 -3.13062 D10 -3.10499 0.00007 -0.00038 0.00064 0.00026 -3.10472 D11 0.01839 0.00007 -0.00050 0.00097 0.00047 0.01886 D12 -0.00025 -0.00004 0.00033 0.00007 0.00040 0.00015 D13 3.12313 -0.00003 0.00022 0.00039 0.00061 3.12373 D14 0.00650 -0.00002 0.00017 -0.00007 0.00010 0.00660 D15 -3.13439 -0.00001 0.00016 -0.00012 0.00004 -3.13435 D16 3.13299 -0.00001 0.00006 0.00016 0.00022 3.13320 D17 -0.00790 0.00000 0.00004 0.00011 0.00015 -0.00775 D18 -0.00613 -0.00001 0.00004 0.00006 0.00010 -0.00602 D19 -3.14108 0.00000 -0.00003 0.00009 0.00006 -3.14102 D20 3.13476 -0.00001 0.00005 0.00011 0.00017 3.13492 D21 -0.00020 0.00000 -0.00001 0.00014 0.00013 -0.00007 D22 0.00254 0.00001 -0.00006 0.00001 -0.00006 0.00249 D23 -3.13148 0.00002 -0.00008 -0.00006 -0.00014 -3.13162 D24 3.13750 0.00000 0.00000 -0.00002 -0.00002 3.13749 D25 0.00348 0.00000 -0.00001 -0.00009 -0.00010 0.00338 D26 0.00063 0.00002 -0.00012 -0.00007 -0.00019 0.00043 D27 -3.12239 0.00001 -0.00001 -0.00041 -0.00041 -3.12280 D28 3.13468 0.00001 -0.00010 0.00000 -0.00011 3.13457 D29 0.01166 0.00000 0.00001 -0.00034 -0.00033 0.01133 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009692 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-5.380031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135391 0.259092 0.216499 2 8 0 0.264142 -0.758365 1.129852 3 6 0 1.353395 -0.429468 1.913427 4 6 0 1.146976 0.001101 3.226058 5 6 0 2.244310 0.289212 4.039388 6 6 0 3.542842 0.156103 3.543292 7 6 0 3.742089 -0.274367 2.229181 8 6 0 2.650599 -0.568356 1.411239 9 1 0 2.790753 -0.920567 0.393158 10 1 0 4.750871 -0.388600 1.840954 11 1 0 4.395273 0.380436 4.178464 12 1 0 2.083139 0.617718 5.062851 13 1 0 0.129843 0.091120 3.595993 14 1 0 -0.439758 1.173158 0.745286 15 1 0 0.670103 0.510845 -0.487140 16 1 0 -0.987762 -0.139061 -0.339251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424451 0.000000 3 C 2.360119 1.381534 0.000000 4 C 3.281535 2.397971 1.396782 0.000000 5 C 4.503151 3.672041 2.414527 1.395943 0.000000 6 C 4.960600 4.172627 2.791600 2.421742 1.396429 7 C 4.401172 3.679524 2.414460 2.793610 2.416157 8 C 3.142263 2.410489 1.397934 2.424609 2.794219 9 H 3.159924 2.636815 2.149045 3.402469 3.880355 10 H 5.189790 4.557755 3.398495 3.880521 3.402263 11 H 6.019868 5.259006 3.878061 3.406230 2.157384 12 H 5.342061 4.546519 3.398235 2.151842 1.086908 13 H 3.394045 2.611803 2.144556 1.086055 2.169519 14 H 1.098987 2.091447 2.673642 3.169491 4.340126 15 H 1.098776 2.095319 2.667170 3.778239 4.797573 16 H 1.092666 2.027082 3.261887 4.157906 5.459138 6 7 8 9 10 6 C 0.000000 7 C 1.397101 0.000000 8 C 2.422104 1.395281 0.000000 9 H 3.412945 2.166470 1.086363 0.000000 10 H 2.157311 1.086927 2.151304 2.494226 0.000000 11 H 1.086466 2.157573 3.406116 4.312265 2.486327 12 H 2.157054 3.402590 3.881115 4.967199 4.302336 13 H 3.414024 3.879443 3.400333 4.285102 4.966306 14 H 4.972357 4.667453 3.609248 3.865731 5.530118 15 H 4.962141 4.175170 2.948030 2.705738 4.783481 16 H 5.973912 5.383924 4.060317 3.927384 6.143897 11 12 13 14 15 11 H 0.000000 12 H 2.486847 0.000000 13 H 4.314727 2.498869 0.000000 14 H 5.982695 5.031390 3.101899 0.000000 15 H 5.971746 5.728044 4.140051 1.785868 0.000000 16 H 7.046750 6.259860 4.097336 1.788421 1.786831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8113618 1.5479274 1.2541074 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9659837871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766546087 A.U. after 8 cycles Convg = 0.3140D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151729 -0.000074385 -0.000182903 2 8 -0.000229177 0.000002578 0.000278594 3 6 0.000082558 0.000319234 -0.000245330 4 6 0.000024359 -0.000234646 0.000119894 5 6 -0.000052393 -0.000025794 -0.000022522 6 6 0.000042604 -0.000011909 -0.000052049 7 6 0.000011789 0.000024770 0.000057469 8 6 -0.000032117 -0.000001325 0.000010487 9 1 0.000013183 0.000012415 0.000003848 10 1 0.000002379 0.000003977 -0.000015636 11 1 -0.000006188 0.000004179 0.000006555 12 1 0.000002079 -0.000004323 0.000004689 13 1 0.000002534 -0.000003172 0.000007476 14 1 -0.000000676 -0.000007226 0.000007545 15 1 -0.000020561 0.000004685 0.000009621 16 1 0.000007899 -0.000009058 0.000012263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319234 RMS 0.000096462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000339310 RMS 0.000054279 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 9 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.03D-07 DEPred=-5.38D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.06D-02 DXMaxT set to 2.62D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00433 0.01730 0.01940 0.02105 0.02143 Eigenvalues --- 0.02293 0.02342 0.02568 0.02590 0.02689 Eigenvalues --- 0.09863 0.10694 0.13817 0.14246 0.14968 Eigenvalues --- 0.15857 0.15940 0.16014 0.16657 0.19288 Eigenvalues --- 0.20487 0.21274 0.22052 0.23636 0.25255 Eigenvalues --- 0.33525 0.33997 0.34499 0.35076 0.35242 Eigenvalues --- 0.35289 0.35408 0.35795 0.36439 0.39575 Eigenvalues --- 0.41962 0.42334 0.45830 0.46841 0.47271 Eigenvalues --- 0.489681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.99031009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14731 -0.14531 -0.00331 0.00131 Iteration 1 RMS(Cart)= 0.00028124 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69182 0.00000 0.00001 0.00002 0.00003 2.69185 R2 2.07678 0.00000 -0.00001 0.00001 -0.00001 2.07678 R3 2.07639 -0.00002 -0.00002 -0.00003 -0.00005 2.07634 R4 2.06484 -0.00001 0.00000 -0.00002 -0.00002 2.06482 R5 2.61072 0.00002 -0.00002 0.00001 -0.00001 2.61071 R6 2.63954 0.00002 0.00006 0.00004 0.00010 2.63964 R7 2.64171 -0.00001 -0.00003 -0.00003 -0.00006 2.64166 R8 2.63795 -0.00003 -0.00004 -0.00007 -0.00011 2.63784 R9 2.05235 0.00000 0.00000 0.00000 0.00001 2.05235 R10 2.63887 0.00003 0.00003 0.00006 0.00010 2.63896 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.64014 -0.00004 -0.00004 -0.00009 -0.00013 2.64001 R13 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R14 2.63670 0.00002 0.00002 0.00005 0.00007 2.63677 R15 2.05399 0.00001 0.00000 0.00001 0.00002 2.05401 R16 2.05293 -0.00001 -0.00001 -0.00001 -0.00001 2.05292 A1 1.94256 -0.00001 -0.00005 0.00001 -0.00004 1.94252 A2 1.94835 0.00002 0.00008 0.00000 0.00008 1.94844 A3 1.85944 -0.00002 -0.00003 -0.00011 -0.00013 1.85930 A4 1.89715 0.00000 0.00002 0.00002 0.00004 1.89719 A5 1.90896 0.00001 -0.00001 0.00005 0.00004 1.90900 A6 1.90672 0.00000 -0.00002 0.00003 0.00000 1.90673 A7 1.99849 0.00002 0.00008 0.00005 0.00013 1.99861 A8 2.08274 -0.00002 0.00001 -0.00012 -0.00011 2.08263 A9 2.09928 0.00004 0.00003 0.00016 0.00019 2.09946 A10 2.10059 -0.00002 -0.00003 -0.00005 -0.00008 2.10050 A11 2.08862 0.00000 0.00002 -0.00001 0.00001 2.08862 A12 2.07608 0.00001 0.00002 0.00003 0.00005 2.07613 A13 2.11839 -0.00001 -0.00004 -0.00002 -0.00006 2.11834 A14 2.09939 0.00001 0.00000 0.00006 0.00006 2.09945 A15 2.08799 0.00000 0.00000 0.00000 0.00000 2.08799 A16 2.09581 -0.00001 -0.00001 -0.00005 -0.00006 2.09575 A17 2.08995 -0.00001 -0.00001 -0.00004 -0.00005 2.08990 A18 2.09695 -0.00001 -0.00002 -0.00005 -0.00007 2.09688 A19 2.09627 0.00001 0.00003 0.00009 0.00012 2.09639 A20 2.09989 0.00000 0.00001 -0.00001 0.00000 2.09989 A21 2.09521 0.00001 0.00003 0.00009 0.00012 2.09533 A22 2.08806 -0.00001 -0.00004 -0.00007 -0.00011 2.08794 A23 2.08792 0.00001 0.00002 0.00005 0.00007 2.08799 A24 2.08126 0.00001 0.00002 0.00006 0.00008 2.08134 A25 2.11386 -0.00002 -0.00003 -0.00011 -0.00014 2.11372 D1 -1.07512 0.00000 0.00084 -0.00062 0.00022 -1.07490 D2 1.04814 0.00000 0.00089 -0.00059 0.00031 1.04844 D3 3.12837 0.00000 0.00090 -0.00062 0.00027 3.12864 D4 1.74533 0.00034 0.00000 0.00000 0.00000 1.74533 D5 -1.43261 0.00023 -0.00006 -0.00021 -0.00027 -1.43288 D6 3.10157 -0.00006 -0.00008 -0.00017 -0.00024 3.10132 D7 -0.02540 -0.00007 -0.00012 -0.00016 -0.00028 -0.02569 D8 -0.00365 0.00005 -0.00001 0.00004 0.00002 -0.00363 D9 -3.13062 0.00004 -0.00006 0.00004 -0.00002 -3.13064 D10 -3.10472 0.00006 0.00008 0.00011 0.00020 -3.10452 D11 0.01886 0.00007 0.00014 0.00012 0.00026 0.01912 D12 0.00015 -0.00005 0.00002 -0.00010 -0.00008 0.00007 D13 3.12373 -0.00004 0.00008 -0.00009 -0.00001 3.12372 D14 0.00660 -0.00002 0.00000 0.00005 0.00005 0.00665 D15 -3.13435 -0.00002 -0.00003 -0.00004 -0.00007 -3.13442 D16 3.13320 -0.00001 0.00005 0.00005 0.00009 3.13330 D17 -0.00775 -0.00001 0.00002 -0.00005 -0.00002 -0.00777 D18 -0.00602 -0.00001 0.00001 -0.00008 -0.00007 -0.00609 D19 -3.14102 0.00000 0.00001 -0.00008 -0.00007 -3.14109 D20 3.13492 -0.00002 0.00004 0.00001 0.00005 3.13497 D21 -0.00007 0.00000 0.00003 0.00002 0.00005 -0.00002 D22 0.00249 0.00001 -0.00001 0.00002 0.00001 0.00250 D23 -3.13162 0.00002 -0.00002 0.00006 0.00005 -3.13157 D24 3.13749 0.00000 0.00000 0.00001 0.00001 3.13750 D25 0.00338 0.00000 -0.00001 0.00006 0.00005 0.00343 D26 0.00043 0.00002 -0.00001 0.00007 0.00006 0.00049 D27 -3.12280 0.00001 -0.00007 0.00006 -0.00001 -3.12281 D28 3.13457 0.00001 0.00000 0.00002 0.00002 3.13459 D29 0.01133 0.00001 -0.00006 0.00001 -0.00004 0.01129 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.905029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 -DE/DX = 0.0 ! ! R2 R(1,14) 1.099 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3002 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6325 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.5379 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6985 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3752 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5048 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.3325 -DE/DX = 0.0 ! ! A9 A(2,3,8) 120.2798 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3547 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6691 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.9506 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3749 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.286 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6331 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0809 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7452 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1464 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1073 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3151 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0467 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6369 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6289 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.2475 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1154 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.6001 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 60.0538 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.2423 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 100.0 -DE/DX = 0.0003 ! ! D5 D(1,2,3,8) -82.0825 -DE/DX = 0.0002 ! ! D6 D(2,3,4,5) 177.7067 -DE/DX = -0.0001 ! ! D7 D(2,3,4,13) -1.4555 -DE/DX = -0.0001 ! ! D8 D(8,3,4,5) -0.2092 -DE/DX = 0.0001 ! ! D9 D(8,3,4,13) -179.3714 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -177.8875 -DE/DX = 0.0001 ! ! D11 D(2,3,8,9) 1.0806 -DE/DX = 0.0001 ! ! D12 D(4,3,8,7) 0.0086 -DE/DX = -0.0001 ! ! D13 D(4,3,8,9) 178.9767 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.378 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.5851 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.5193 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.4438 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.3451 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.967 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.6178 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0041 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1426 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4284 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.7647 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1936 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0248 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -178.9235 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.5976 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.6493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04552717 RMS(Int)= 0.01339808 Iteration 2 RMS(Cart)= 0.00135008 RMS(Int)= 0.01335377 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.01335377 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01335377 Iteration 1 RMS(Cart)= 0.01870119 RMS(Int)= 0.00547530 Iteration 2 RMS(Cart)= 0.00767382 RMS(Int)= 0.00610076 Iteration 3 RMS(Cart)= 0.00314527 RMS(Int)= 0.00666175 Iteration 4 RMS(Cart)= 0.00128897 RMS(Int)= 0.00692947 Iteration 5 RMS(Cart)= 0.00052821 RMS(Int)= 0.00704464 Iteration 6 RMS(Cart)= 0.00021646 RMS(Int)= 0.00709269 Iteration 7 RMS(Cart)= 0.00008870 RMS(Int)= 0.00711253 Iteration 8 RMS(Cart)= 0.00003635 RMS(Int)= 0.00712068 Iteration 9 RMS(Cart)= 0.00001490 RMS(Int)= 0.00712402 Iteration 10 RMS(Cart)= 0.00000610 RMS(Int)= 0.00712539 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00712595 Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00712618 Iteration 13 RMS(Cart)= 0.00000042 RMS(Int)= 0.00712628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159881 0.280200 0.264759 2 8 0 0.311581 -0.796265 1.070650 3 6 0 1.384473 -0.478083 1.880809 4 6 0 1.148658 0.007620 3.169144 5 6 0 2.227764 0.317519 3.998646 6 6 0 3.537163 0.162593 3.538302 7 6 0 3.765399 -0.305943 2.241997 8 6 0 2.692138 -0.621901 1.408179 9 1 0 2.854582 -0.997801 0.401917 10 1 0 4.782464 -0.429907 1.879094 11 1 0 4.375306 0.405498 4.185579 12 1 0 2.043970 0.683108 5.005670 13 1 0 0.123324 0.119770 3.509348 14 1 0 -0.517195 1.115829 0.883646 15 1 0 0.621814 0.652328 -0.412614 16 1 0 -0.990140 -0.114565 -0.325876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424961 0.000000 3 C 2.360432 1.381555 0.000000 4 C 3.197190 2.398041 1.396897 0.000000 5 C 4.432173 3.672251 2.414406 1.395916 0.000000 6 C 4.939439 4.172900 2.791384 2.421828 1.396583 7 C 4.434056 3.679854 2.414311 2.793788 2.416370 8 C 3.202376 2.410681 1.397874 2.424793 2.794400 9 H 3.277055 2.637172 2.149058 3.402733 3.880648 10 H 5.247581 4.558135 3.398334 3.880748 3.402594 11 H 5.996370 5.259361 3.877855 3.406274 2.157457 12 H 5.243618 4.546878 3.398243 2.151905 1.086983 13 H 3.260874 2.611859 2.144776 1.086106 2.169604 14 H 1.099532 2.092353 2.674178 3.037547 4.227922 15 H 1.099255 2.096364 2.668196 3.677255 4.706420 16 H 1.092712 2.027185 3.261961 4.099335 5.407688 6 7 8 9 10 6 C 0.000000 7 C 1.397149 0.000000 8 C 2.422173 1.395338 0.000000 9 H 3.413114 2.166598 1.086394 0.000000 10 H 2.157500 1.086963 2.151299 2.494250 0.000000 11 H 1.086486 2.157694 3.406252 4.312533 2.486675 12 H 2.157251 3.402856 3.881380 4.967604 4.302747 13 H 3.414230 3.879706 3.400558 4.285425 4.966635 14 H 4.938996 4.712448 3.687094 4.008538 5.609510 15 H 4.934455 4.224615 3.037300 2.893379 4.871773 16 H 5.958622 5.407934 4.101648 4.011444 6.187431 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.314890 2.499041 0.000000 14 H 5.945074 4.872155 2.880401 0.000000 15 H 5.940792 5.601900 3.989223 1.786748 0.000000 16 H 7.029346 6.186072 4.000458 1.788991 1.787189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7803687 1.5531299 1.2612990 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0964306121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766357176 A.U. after 12 cycles Convg = 0.6217D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069957 0.000094115 0.000481018 2 8 0.000661841 -0.002132625 -0.000945732 3 6 -0.000728769 0.005815274 -0.001489455 4 6 0.000891772 -0.001486427 0.001065140 5 6 -0.000355740 0.000130209 0.000140995 6 6 0.000073090 0.000124374 -0.000347860 7 6 0.000084603 -0.000278757 0.000618005 8 6 -0.000606041 -0.001846234 0.000051489 9 1 -0.000275051 0.000106884 0.000007366 10 1 -0.000031862 0.000077396 -0.000018126 11 1 -0.000017250 -0.000041384 0.000011133 12 1 0.000054732 -0.000011795 -0.000006574 13 1 0.000024731 -0.000128665 0.000256610 14 1 0.000103656 -0.000169938 -0.000327307 15 1 0.000121360 -0.000275604 0.000362522 16 1 -0.000071030 0.000023176 0.000140777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815274 RMS 0.001040427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001859801 RMS 0.000492015 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 10 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00433 0.01730 0.01941 0.02105 0.02143 Eigenvalues --- 0.02295 0.02341 0.02569 0.02587 0.02689 Eigenvalues --- 0.09861 0.10695 0.13814 0.14244 0.14968 Eigenvalues --- 0.15856 0.15940 0.16014 0.16656 0.19287 Eigenvalues --- 0.20481 0.21262 0.22051 0.23646 0.25255 Eigenvalues --- 0.33524 0.33996 0.34498 0.35076 0.35242 Eigenvalues --- 0.35288 0.35408 0.35794 0.36438 0.39572 Eigenvalues --- 0.41962 0.42334 0.45829 0.46840 0.47270 Eigenvalues --- 0.489701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.70595133D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00687 0.99313 Iteration 1 RMS(Cart)= 0.07693745 RMS(Int)= 0.00781479 Iteration 2 RMS(Cart)= 0.00393693 RMS(Int)= 0.00716999 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00716998 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00716998 Iteration 1 RMS(Cart)= 0.04720547 RMS(Int)= 0.01390996 Iteration 2 RMS(Cart)= 0.01957641 RMS(Int)= 0.01548983 Iteration 3 RMS(Cart)= 0.00803720 RMS(Int)= 0.01691573 Iteration 4 RMS(Cart)= 0.00329557 RMS(Int)= 0.01759712 Iteration 5 RMS(Cart)= 0.00135113 RMS(Int)= 0.01789046 Iteration 6 RMS(Cart)= 0.00055392 RMS(Int)= 0.01801293 Iteration 7 RMS(Cart)= 0.00022709 RMS(Int)= 0.01806350 Iteration 8 RMS(Cart)= 0.00009310 RMS(Int)= 0.01808429 Iteration 9 RMS(Cart)= 0.00003817 RMS(Int)= 0.01809283 Iteration 10 RMS(Cart)= 0.00001565 RMS(Int)= 0.01809633 Iteration 11 RMS(Cart)= 0.00000642 RMS(Int)= 0.01809776 Iteration 12 RMS(Cart)= 0.00000263 RMS(Int)= 0.01809835 Iteration 13 RMS(Cart)= 0.00000108 RMS(Int)= 0.01809859 Iteration 14 RMS(Cart)= 0.00000044 RMS(Int)= 0.01809869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69279 -0.00069 -0.00115 0.00021 0.00511 2.69790 R2 2.07781 -0.00035 -0.00105 0.00002 0.00553 2.08334 R3 2.07729 -0.00023 -0.00091 -0.00004 0.00511 2.08240 R4 2.06493 -0.00003 -0.00007 -0.00004 0.00053 2.06546 R5 2.61076 0.00005 0.00013 -0.00018 0.00026 2.61102 R6 2.63975 0.00063 -0.00067 0.00056 0.00090 2.64065 R7 2.64160 -0.00068 0.00030 -0.00025 -0.00010 2.64150 R8 2.63790 -0.00018 0.00035 -0.00041 0.00029 2.63819 R9 2.05244 0.00004 -0.00013 0.00004 0.00045 2.05289 R10 2.63916 0.00004 -0.00053 0.00033 0.00077 2.63993 R11 2.05410 -0.00002 -0.00019 0.00006 0.00073 2.05483 R12 2.64023 -0.00020 0.00013 -0.00035 0.00101 2.64124 R13 2.05316 -0.00002 -0.00002 -0.00002 0.00025 2.05342 R14 2.63681 0.00027 -0.00026 0.00023 0.00030 2.63711 R15 2.05406 -0.00003 -0.00010 0.00005 0.00026 2.05432 R16 2.05299 -0.00008 -0.00002 -0.00005 0.00040 2.05339 A1 1.94261 0.00034 0.00028 -0.00036 0.00055 1.94317 A2 1.94868 -0.00066 -0.00100 0.00073 0.00125 1.94993 A3 1.85894 0.00005 0.00075 -0.00038 -0.00191 1.85703 A4 1.89722 0.00005 -0.00025 0.00021 0.00020 1.89741 A5 1.90910 -0.00006 -0.00007 -0.00004 0.00046 1.90955 A6 1.90661 0.00029 0.00032 -0.00019 -0.00060 1.90601 A7 1.99830 -0.00086 -0.00043 0.00071 -0.00161 1.99669 A8 2.08268 0.00186 0.00019 -0.00015 -0.00076 2.08191 A9 2.09960 -0.00177 -0.00068 0.00048 -0.00067 2.09894 A10 2.10078 -0.00007 0.00003 -0.00032 0.00155 2.10233 A11 2.08834 0.00010 0.00015 0.00014 -0.00069 2.08765 A12 2.07620 0.00015 -0.00023 0.00017 0.00065 2.07685 A13 2.11850 -0.00026 0.00012 -0.00031 -0.00012 2.11839 A14 2.09935 -0.00015 0.00002 0.00007 -0.00026 2.09909 A15 2.08803 0.00013 -0.00005 0.00001 -0.00032 2.08771 A16 2.09580 0.00002 0.00004 -0.00009 0.00045 2.09625 A17 2.09000 0.00004 0.00004 -0.00015 0.00046 2.09046 A18 2.09682 -0.00003 0.00024 -0.00018 -0.00005 2.09677 A19 2.09637 -0.00002 -0.00031 0.00033 -0.00064 2.09572 A20 2.09986 0.00009 -0.00007 0.00009 0.00001 2.09987 A21 2.09540 -0.00004 -0.00038 0.00031 0.00010 2.09550 A22 2.08792 -0.00005 0.00043 -0.00040 -0.00013 2.08779 A23 2.08771 0.00000 0.00012 0.00016 -0.00086 2.08685 A24 2.08133 -0.00027 -0.00025 0.00023 0.00046 2.08179 A25 2.11395 0.00027 0.00019 -0.00039 0.00012 2.11407 D1 -1.07496 0.00016 -0.00583 0.00597 -0.00025 -1.07521 D2 1.04867 0.00000 -0.00665 0.00651 0.00128 1.04994 D3 3.12864 0.00001 -0.00636 0.00645 0.00006 3.12870 D4 1.57080 0.00093 0.17333 0.00000 0.00000 1.57080 D5 -1.55405 -0.00064 0.12048 -0.00049 -0.01356 -1.56761 D6 3.12951 -0.00077 -0.02754 -0.00063 0.00104 3.13055 D7 0.00595 -0.00083 -0.03082 -0.00079 0.00893 0.01489 D8 -0.02884 0.00078 0.02537 -0.00013 0.01461 -0.01423 D9 3.13079 0.00073 -6.21793 -0.00029 0.02250 -3.12990 D10 -3.13319 0.00091 0.02801 0.00065 0.00450 -3.12869 D11 -0.01291 0.00099 0.03108 0.00096 -0.00700 -0.01990 D12 0.02532 -0.00069 -0.02539 0.00015 -0.00920 0.01612 D13 -3.13758 -0.00061 6.21769 0.00046 -0.02070 3.12491 D14 0.01663 -0.00035 -0.01007 0.00005 -0.00802 0.00862 D15 -3.12767 -0.00021 -0.00667 -0.00008 0.01264 -3.11503 D16 3.13974 -0.00030 -0.00671 0.00022 -0.01609 3.12365 D17 -0.00456 -0.00015 -0.00331 0.00009 0.00457 0.00000 D18 -0.00105 -0.00016 -0.00504 0.00002 -0.00394 -0.00499 D19 3.14047 0.00009 -6.23840 0.00002 0.01939 -3.12332 D20 -3.13992 -0.00031 6.23157 0.00014 -0.02469 3.11857 D21 0.00160 -0.00005 -0.00179 0.00015 -0.00137 0.00023 D22 -0.00250 0.00026 0.00501 0.00000 0.00940 0.00691 D23 -3.13990 0.00022 0.00837 -0.00005 0.01204 -3.12786 D24 3.13917 0.00000 -0.00165 0.00000 -0.01391 3.12526 D25 0.00176 -0.00003 0.00171 -0.00006 -0.01127 -0.00951 D26 -0.00957 0.00017 0.01013 -0.00009 -0.00285 -0.01242 D27 -3.12945 0.00009 0.00701 -0.00041 0.00886 -3.12059 D28 3.12786 0.00020 0.00677 -0.00004 -0.00548 3.12238 D29 0.00798 0.00012 0.00365 -0.00036 0.00624 0.01421 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.028936 0.001800 NO RMS Displacement 0.007744 0.001200 NO Predicted change in Energy=-4.033742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163394 0.283058 0.264019 2 8 0 0.315369 -0.795241 1.067940 3 6 0 1.387464 -0.471637 1.877236 4 6 0 1.149254 0.010328 3.167048 5 6 0 2.227585 0.326863 3.995310 6 6 0 3.537685 0.173089 3.535336 7 6 0 3.767683 -0.305408 2.242408 8 6 0 2.695337 -0.621925 1.407361 9 1 0 2.858896 -1.013113 0.406895 10 1 0 4.785326 -0.438996 1.884156 11 1 0 4.375522 0.403952 4.187621 12 1 0 2.042633 0.678309 5.007563 13 1 0 0.123671 0.107373 3.511871 14 1 0 -0.525772 1.117501 0.886756 15 1 0 0.616330 0.662161 -0.416146 16 1 0 -0.992167 -0.116316 -0.326128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427667 0.000000 3 C 2.361609 1.381690 0.000000 4 C 3.197656 2.398032 1.397372 0.000000 5 C 4.431843 3.672218 2.414465 1.396070 0.000000 6 C 4.940810 4.172413 2.790774 2.422134 1.396992 7 C 4.440010 3.679373 2.413799 2.794784 2.417506 8 C 3.209139 2.410289 1.397821 2.426235 2.795796 9 H 3.291612 2.637040 2.149468 3.404226 3.882115 10 H 5.256999 4.557810 3.398026 3.881845 3.403755 11 H 6.000919 5.258832 3.877245 3.406658 2.157907 12 H 5.246331 4.547023 3.398612 2.152166 1.087371 13 H 3.265243 2.612328 2.145800 1.086343 2.169872 14 H 1.102458 2.097362 2.677103 3.038301 4.227197 15 H 1.101959 2.101692 2.672031 3.680784 4.708451 16 H 1.092994 2.028303 3.262470 4.099268 5.407221 6 7 8 9 10 6 C 0.000000 7 C 1.397684 0.000000 8 C 2.422783 1.395497 0.000000 9 H 3.413938 2.166991 1.086605 0.000000 10 H 2.158159 1.087100 2.151476 2.494603 0.000000 11 H 1.086621 2.157896 3.406654 4.313017 2.486855 12 H 2.158212 3.404347 3.883051 4.969239 4.304231 13 H 3.414728 3.880818 3.402103 4.286936 4.967797 14 H 4.941516 4.721887 3.697591 4.028121 5.623633 15 H 4.938392 4.234988 3.048988 2.917712 4.887174 16 H 5.959381 5.411959 4.105887 4.021474 6.194264 11 12 13 14 15 11 H 0.000000 12 H 2.487961 0.000000 13 H 4.315419 2.499096 0.000000 14 H 5.952105 4.875514 2.886756 0.000000 15 H 5.949191 5.608138 3.997476 1.791448 0.000000 16 H 7.032545 6.187867 4.003169 1.791903 1.789243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7738943 1.5520639 1.2604439 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9438112298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766353290 A.U. after 11 cycles Convg = 0.4429D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669523 0.000610151 0.001029283 2 8 0.000295269 -0.000529221 -0.002009412 3 6 -0.001144915 0.004924528 -0.001021189 4 6 0.001242386 -0.001112838 0.000752607 5 6 -0.000254787 -0.000949795 0.000460697 6 6 0.000038044 -0.000986412 -0.000180275 7 6 -0.000036390 0.000213202 0.000793823 8 6 -0.000486134 -0.001849944 0.000314111 9 1 -0.000370858 0.000620782 -0.000019323 10 1 -0.000109564 0.000181983 0.000026138 11 1 -0.000102906 0.000547411 -0.000238209 12 1 0.000162730 0.000474685 -0.000443571 13 1 0.000167017 0.000318203 -0.000063266 14 1 0.000816636 -0.001679077 -0.001311675 15 1 -0.000947255 -0.000976070 0.001622067 16 1 0.000061205 0.000192414 0.000288193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924528 RMS 0.001062503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002516663 RMS 0.000681615 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 10 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.89D-06 DEPred=-4.03D-06 R=-9.63D-01 Trust test=-9.63D-01 RLast= 6.23D-02 DXMaxT set to 1.31D-01 ITU= -1 0 Eigenvalues --- 0.00433 0.01727 0.01938 0.02114 0.02145 Eigenvalues --- 0.02296 0.02346 0.02553 0.02604 0.02680 Eigenvalues --- 0.09854 0.10698 0.13805 0.14243 0.14957 Eigenvalues --- 0.15853 0.15938 0.16010 0.16655 0.19286 Eigenvalues --- 0.20493 0.21291 0.22054 0.23579 0.25325 Eigenvalues --- 0.33514 0.33988 0.34515 0.35076 0.35242 Eigenvalues --- 0.35291 0.35407 0.35798 0.36403 0.39553 Eigenvalues --- 0.41959 0.42313 0.45799 0.46841 0.47287 Eigenvalues --- 0.489631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.97446809D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46902 0.53098 Iteration 1 RMS(Cart)= 0.01252698 RMS(Int)= 0.00012115 Iteration 2 RMS(Cart)= 0.00016407 RMS(Int)= 0.00007307 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007307 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69790 -0.00252 -0.00272 -0.00287 -0.00559 2.69231 R2 2.08334 -0.00228 -0.00294 -0.00371 -0.00665 2.07670 R3 2.08240 -0.00201 -0.00271 -0.00281 -0.00552 2.07688 R4 2.06546 -0.00027 -0.00028 -0.00029 -0.00057 2.06489 R5 2.61102 0.00009 -0.00014 0.00070 0.00056 2.61158 R6 2.64065 0.00021 -0.00048 0.00024 -0.00021 2.64044 R7 2.64150 -0.00075 0.00005 -0.00113 -0.00105 2.64045 R8 2.63819 -0.00030 -0.00015 -0.00053 -0.00069 2.63750 R9 2.05289 -0.00015 -0.00024 0.00010 -0.00014 2.05275 R10 2.63993 -0.00035 -0.00041 -0.00002 -0.00046 2.63947 R11 2.05483 -0.00029 -0.00039 -0.00049 -0.00088 2.05395 R12 2.64124 -0.00074 -0.00054 -0.00099 -0.00156 2.63968 R13 2.05342 -0.00011 -0.00013 -0.00012 -0.00026 2.05316 R14 2.63711 0.00020 -0.00016 0.00032 0.00016 2.63727 R15 2.05432 -0.00013 -0.00014 -0.00020 -0.00034 2.05398 R16 2.05339 -0.00026 -0.00021 -0.00049 -0.00070 2.05269 A1 1.94317 0.00014 -0.00029 0.00269 0.00240 1.94557 A2 1.94993 -0.00103 -0.00066 -0.00507 -0.00573 1.94420 A3 1.85703 0.00032 0.00101 0.00179 0.00281 1.85984 A4 1.89741 0.00015 -0.00010 -0.00023 -0.00034 1.89708 A5 1.90955 -0.00002 -0.00024 -0.00115 -0.00140 1.90815 A6 1.90601 0.00047 0.00032 0.00205 0.00237 1.90838 A7 1.99669 -0.00075 0.00086 -0.00359 -0.00273 1.99396 A8 2.08191 0.00208 0.00041 0.01000 0.01013 2.09205 A9 2.09894 -0.00166 0.00035 -0.00960 -0.00950 2.08944 A10 2.10233 -0.00042 -0.00082 -0.00027 -0.00122 2.10111 A11 2.08765 0.00025 0.00037 0.00008 0.00050 2.08814 A12 2.07685 0.00000 -0.00035 0.00197 0.00159 2.07844 A13 2.11839 -0.00024 0.00006 -0.00193 -0.00190 2.11648 A14 2.09909 -0.00005 0.00014 -0.00003 0.00012 2.09921 A15 2.08771 0.00016 0.00017 0.00036 0.00054 2.08825 A16 2.09625 -0.00011 -0.00024 -0.00030 -0.00054 2.09571 A17 2.09046 -0.00006 -0.00024 0.00028 0.00002 2.09048 A18 2.09677 0.00000 0.00003 -0.00026 -0.00021 2.09655 A19 2.09572 0.00007 0.00034 0.00004 0.00040 2.09613 A20 2.09987 0.00011 -0.00001 -0.00051 -0.00051 2.09936 A21 2.09550 -0.00010 -0.00006 -0.00002 -0.00008 2.09543 A22 2.08779 -0.00001 0.00007 0.00054 0.00060 2.08839 A23 2.08685 0.00017 0.00046 0.00070 0.00120 2.08805 A24 2.08179 -0.00041 -0.00024 -0.00353 -0.00384 2.07795 A25 2.11407 0.00026 -0.00006 0.00313 0.00301 2.11707 D1 -1.07521 0.00029 0.00013 0.01383 0.01396 -1.06125 D2 1.04994 -0.00015 -0.00068 0.01187 0.01119 1.06113 D3 3.12870 0.00004 -0.00003 0.01263 0.01259 3.14129 D4 1.57080 0.00071 0.00000 0.00000 0.00000 1.57080 D5 -1.56761 -0.00047 0.00720 -0.04712 -0.03995 -1.60756 D6 3.13055 -0.00076 -0.00055 -0.02582 -0.02658 3.10397 D7 0.01489 -0.00098 -0.00474 -0.03110 -0.03602 -0.02114 D8 -0.01423 0.00042 -0.00776 0.02138 0.01362 -0.00061 D9 -3.12990 0.00020 -0.01195 0.01610 0.00418 -3.12572 D10 -3.12869 0.00072 -0.00239 0.02759 0.02498 -3.10371 D11 -0.01990 0.00108 0.00371 0.03806 0.04157 0.02167 D12 0.01612 -0.00048 0.00488 -0.02011 -0.01520 0.00093 D13 3.12491 -0.00012 0.01099 -0.00963 0.00139 3.12630 D14 0.00862 -0.00013 0.00426 -0.01053 -0.00631 0.00230 D15 -3.11503 -0.00052 -0.00671 -0.01256 -0.01927 -3.13429 D16 3.12365 0.00010 0.00854 -0.00506 0.00339 3.12704 D17 0.00000 -0.00029 -0.00242 -0.00709 -0.00956 -0.00956 D18 -0.00499 -0.00009 0.00209 -0.00142 0.00068 -0.00430 D19 -3.12332 -0.00043 -0.01029 -0.00503 -0.01531 -3.13863 D20 3.11857 0.00030 0.01311 0.00062 0.01371 3.13227 D21 0.00023 -0.00003 0.00073 -0.00299 -0.00228 -0.00205 D22 0.00691 0.00003 -0.00499 0.00269 -0.00229 0.00462 D23 -3.12786 -0.00010 -0.00639 0.00107 -0.00535 -3.13322 D24 3.12526 0.00036 0.00738 0.00629 0.01369 3.13895 D25 -0.00951 0.00023 0.00598 0.00467 0.01063 0.00112 D26 -0.01242 0.00025 0.00152 0.00800 0.00949 -0.00294 D27 -3.12059 -0.00010 -0.00470 -0.00254 -0.00735 -3.12794 D28 3.12238 0.00038 0.00291 0.00961 0.01253 3.13491 D29 0.01421 0.00003 -0.00331 -0.00093 -0.00430 0.00991 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.039480 0.001800 NO RMS Displacement 0.012585 0.001200 NO Predicted change in Energy=-1.442725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170921 0.277226 0.261742 2 8 0 0.327707 -0.794568 1.056993 3 6 0 1.390529 -0.450745 1.870677 4 6 0 1.152458 0.018985 3.164900 5 6 0 2.230162 0.322042 3.998390 6 6 0 3.540391 0.160031 3.542364 7 6 0 3.771043 -0.312274 2.248168 8 6 0 2.698669 -0.617098 1.408676 9 1 0 2.858959 -0.997267 0.403843 10 1 0 4.788756 -0.447488 1.891270 11 1 0 4.377493 0.394079 4.194233 12 1 0 2.045103 0.680957 5.007497 13 1 0 0.127216 0.126242 3.507475 14 1 0 -0.539242 1.103525 0.885633 15 1 0 0.601133 0.665534 -0.417249 16 1 0 -0.998035 -0.129184 -0.325362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424709 0.000000 3 C 2.357274 1.381987 0.000000 4 C 3.200992 2.405277 1.397261 0.000000 5 C 4.441818 3.676679 2.414404 1.395706 0.000000 6 C 4.954801 4.172490 2.790966 2.421693 1.396749 7 C 4.453367 3.675332 2.414232 2.794122 2.416598 8 C 3.217113 2.403463 1.397264 2.424808 2.794298 9 H 3.290091 2.622008 2.146293 3.401228 3.880300 10 H 5.270575 4.551642 3.398291 3.881030 3.402725 11 H 6.013835 5.258890 3.877447 3.406035 2.157446 12 H 5.253185 4.553362 3.398360 2.151786 1.086905 13 H 3.262892 2.625443 2.146622 1.086270 2.168345 14 H 1.098941 2.093734 2.666474 3.038608 4.239053 15 H 1.099035 2.092856 2.665301 3.681546 4.719067 16 H 1.092693 2.027617 3.260557 4.102256 5.414766 6 7 8 9 10 6 C 0.000000 7 C 1.396859 0.000000 8 C 2.421787 1.395583 0.000000 9 H 3.413796 2.168559 1.086237 0.000000 10 H 2.157222 1.086922 2.151774 2.497761 0.000000 11 H 1.086486 2.157287 3.405915 4.313797 2.486164 12 H 2.157282 3.402833 3.881186 4.967134 4.302545 13 H 3.413521 3.880158 3.401453 4.284533 4.967016 14 H 4.959013 4.737040 3.703807 4.024080 5.639549 15 H 4.957147 4.255454 3.062483 2.921794 4.909609 16 H 5.969947 5.422240 4.112246 4.020163 6.204976 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.313726 2.497211 0.000000 14 H 5.968621 4.883356 2.876335 0.000000 15 H 5.966603 5.613658 3.989849 1.785999 0.000000 16 H 7.042503 6.193254 4.002758 1.787896 1.788116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8021593 1.5485301 1.2567350 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9936912353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766499716 A.U. after 11 cycles Convg = 0.3639D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003322 -0.000113498 -0.000048586 2 8 0.000012914 0.000185908 0.000007200 3 6 0.000066949 -0.000031299 -0.000091913 4 6 -0.000019835 -0.000046968 0.000027207 5 6 -0.000047420 -0.000050745 -0.000054196 6 6 0.000080707 -0.000021620 -0.000022687 7 6 0.000005919 0.000072650 0.000084104 8 6 -0.000070191 -0.000042482 0.000017244 9 1 0.000018530 0.000021289 0.000023594 10 1 -0.000003112 -0.000015547 0.000001811 11 1 -0.000015666 0.000011918 0.000009852 12 1 0.000004185 0.000009772 0.000002706 13 1 0.000028882 0.000011317 0.000016934 14 1 -0.000001653 -0.000020724 0.000016319 15 1 -0.000067525 0.000025604 0.000004915 16 1 0.000003993 0.000004426 0.000005496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185908 RMS 0.000048180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000347419 RMS 0.000051609 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 10 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-04 DEPred=-1.44D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.2064D-01 2.8245D-01 Trust test= 1.01D+00 RLast= 9.42D-02 DXMaxT set to 2.21D-01 ITU= 1 -1 0 Eigenvalues --- 0.00433 0.01725 0.01930 0.02111 0.02147 Eigenvalues --- 0.02278 0.02336 0.02486 0.02603 0.02671 Eigenvalues --- 0.09875 0.10687 0.13868 0.14295 0.14977 Eigenvalues --- 0.15850 0.15942 0.16014 0.16668 0.19399 Eigenvalues --- 0.20549 0.21274 0.22056 0.23910 0.25272 Eigenvalues --- 0.33513 0.34001 0.34521 0.35080 0.35243 Eigenvalues --- 0.35293 0.35408 0.35797 0.36409 0.39544 Eigenvalues --- 0.41944 0.42324 0.45788 0.46846 0.47294 Eigenvalues --- 0.490091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.22509245D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01904 -0.00717 -0.01187 Iteration 1 RMS(Cart)= 0.00171223 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69231 -0.00004 -0.00005 -0.00011 -0.00015 2.69216 R2 2.07670 -0.00001 -0.00006 0.00001 -0.00005 2.07665 R3 2.07688 -0.00004 -0.00004 -0.00009 -0.00014 2.07674 R4 2.06489 -0.00001 0.00000 -0.00003 -0.00004 2.06486 R5 2.61158 0.00003 0.00001 -0.00021 -0.00020 2.61138 R6 2.64044 0.00002 0.00001 0.00018 0.00019 2.64063 R7 2.64045 -0.00003 -0.00002 -0.00013 -0.00015 2.64029 R8 2.63750 -0.00003 -0.00001 -0.00017 -0.00018 2.63732 R9 2.05275 -0.00002 0.00000 -0.00004 -0.00004 2.05271 R10 2.63947 0.00000 0.00000 0.00010 0.00010 2.63958 R11 2.05395 0.00001 -0.00001 0.00003 0.00002 2.05398 R12 2.63968 -0.00007 -0.00002 -0.00021 -0.00023 2.63945 R13 2.05316 0.00000 0.00000 -0.00002 -0.00002 2.05314 R14 2.63727 0.00006 0.00001 0.00018 0.00019 2.63746 R15 2.05398 0.00000 0.00000 0.00002 0.00001 2.05400 R16 2.05269 -0.00003 -0.00001 -0.00005 -0.00006 2.05263 A1 1.94557 -0.00005 0.00005 -0.00036 -0.00031 1.94526 A2 1.94420 0.00010 -0.00009 0.00064 0.00054 1.94475 A3 1.85984 -0.00001 0.00003 -0.00019 -0.00016 1.85968 A4 1.89708 -0.00001 0.00000 0.00004 0.00003 1.89711 A5 1.90815 0.00000 -0.00002 -0.00005 -0.00007 1.90809 A6 1.90838 -0.00002 0.00004 -0.00009 -0.00005 1.90833 A7 1.99396 0.00035 -0.00007 0.00156 0.00149 1.99545 A8 2.09205 -0.00005 0.00018 -0.00039 -0.00021 2.09183 A9 2.08944 0.00010 -0.00019 0.00061 0.00041 2.08985 A10 2.10111 -0.00005 0.00000 -0.00026 -0.00027 2.10084 A11 2.08814 0.00001 0.00000 0.00010 0.00010 2.08824 A12 2.07844 0.00003 0.00004 0.00012 0.00016 2.07860 A13 2.11648 -0.00004 -0.00004 -0.00021 -0.00025 2.11623 A14 2.09921 0.00004 0.00000 0.00017 0.00017 2.09938 A15 2.08825 -0.00001 0.00001 -0.00005 -0.00004 2.08821 A16 2.09571 -0.00003 0.00000 -0.00013 -0.00013 2.09558 A17 2.09048 -0.00004 0.00001 -0.00026 -0.00026 2.09023 A18 2.09655 0.00000 0.00000 -0.00001 -0.00002 2.09653 A19 2.09613 0.00004 0.00000 0.00027 0.00027 2.09640 A20 2.09936 0.00002 -0.00001 0.00015 0.00014 2.09950 A21 2.09543 0.00000 0.00000 0.00010 0.00010 2.09553 A22 2.08839 -0.00002 0.00001 -0.00025 -0.00024 2.08815 A23 2.08805 0.00002 0.00001 0.00011 0.00012 2.08817 A24 2.07795 0.00001 -0.00007 0.00026 0.00020 2.07814 A25 2.11707 -0.00003 0.00006 -0.00037 -0.00031 2.11676 D1 -1.06125 -0.00002 0.00026 -0.00016 0.00011 -1.06114 D2 1.06113 0.00000 0.00023 0.00008 0.00031 1.06145 D3 3.14129 0.00002 0.00024 0.00022 0.00046 -3.14144 D4 1.57080 -0.00003 0.00000 0.00000 0.00000 1.57080 D5 -1.60756 -0.00007 -0.00092 -0.00113 -0.00206 -1.60962 D6 3.10397 -0.00002 -0.00049 -0.00070 -0.00120 3.10277 D7 -0.02114 -0.00003 -0.00058 -0.00112 -0.00171 -0.02285 D8 -0.00061 0.00002 0.00043 0.00043 0.00086 0.00025 D9 -3.12572 0.00000 0.00035 0.00000 0.00035 -3.12537 D10 -3.10371 0.00002 0.00053 0.00074 0.00127 -3.10244 D11 0.02167 0.00002 0.00071 0.00068 0.00139 0.02306 D12 0.00093 -0.00001 -0.00040 -0.00040 -0.00080 0.00013 D13 3.12630 -0.00002 -0.00022 -0.00046 -0.00068 3.12562 D14 0.00230 -0.00001 -0.00022 -0.00029 -0.00051 0.00180 D15 -3.13429 -0.00002 -0.00022 -0.00047 -0.00069 -3.13498 D16 3.12704 0.00000 -0.00013 0.00015 0.00002 3.12706 D17 -0.00956 0.00000 -0.00013 -0.00003 -0.00016 -0.00972 D18 -0.00430 0.00000 -0.00003 0.00013 0.00010 -0.00420 D19 -3.13863 0.00000 -0.00006 0.00008 0.00002 -3.13861 D20 3.13227 0.00001 -0.00003 0.00031 0.00028 3.13255 D21 -0.00205 0.00001 -0.00006 0.00026 0.00020 -0.00185 D22 0.00462 0.00000 0.00007 -0.00010 -0.00004 0.00458 D23 -3.13322 0.00002 0.00004 0.00067 0.00071 -3.13250 D24 3.13895 0.00000 0.00010 -0.00006 0.00004 3.13899 D25 0.00112 0.00002 0.00007 0.00072 0.00079 0.00190 D26 -0.00294 0.00000 0.00015 0.00024 0.00038 -0.00255 D27 -3.12794 0.00001 -0.00003 0.00029 0.00026 -3.12768 D28 3.13491 -0.00001 0.00017 -0.00054 -0.00036 3.13455 D29 0.00991 -0.00001 -0.00001 -0.00048 -0.00049 0.00942 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006131 0.001800 NO RMS Displacement 0.001712 0.001200 NO Predicted change in Energy=-5.793434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172461 0.277079 0.261071 2 8 0 0.328610 -0.793375 1.056443 3 6 0 1.391384 -0.449217 1.869871 4 6 0 1.153111 0.019746 3.164446 5 6 0 2.230536 0.321889 3.998467 6 6 0 3.541013 0.159290 3.543196 7 6 0 3.771844 -0.312636 2.249025 8 6 0 2.699646 -0.616539 1.408810 9 1 0 2.860557 -0.996622 0.404078 10 1 0 4.789573 -0.449056 1.892610 11 1 0 4.377815 0.392677 4.195672 12 1 0 2.045179 0.680785 5.007539 13 1 0 0.127883 0.127625 3.506801 14 1 0 -0.541634 1.102871 0.885086 15 1 0 0.597889 0.666605 -0.419040 16 1 0 -0.999524 -0.131123 -0.324827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424627 0.000000 3 C 2.358253 1.381882 0.000000 4 C 3.202023 2.405128 1.397363 0.000000 5 C 4.443482 3.676498 2.414477 1.395610 0.000000 6 C 4.957430 4.172654 2.791272 2.421777 1.396804 7 C 4.456150 3.675489 2.414332 2.793964 2.416361 8 C 3.219450 2.403589 1.397184 2.424641 2.794107 9 H 3.292714 2.622526 2.146316 3.401177 3.880081 10 H 5.273611 4.551694 3.398265 3.880875 3.402596 11 H 6.016599 5.259043 3.877744 3.406056 2.157477 12 H 5.254510 4.553122 3.398428 2.151686 1.086918 13 H 3.263022 2.625412 2.146793 1.086250 2.168092 14 H 1.098915 2.093427 2.667459 3.039868 4.241226 15 H 1.098963 2.093109 2.667172 3.683486 4.722153 16 H 1.092675 2.027419 3.261032 4.102636 5.415660 6 7 8 9 10 6 C 0.000000 7 C 1.396737 0.000000 8 C 2.421862 1.395682 0.000000 9 H 3.413681 2.168435 1.086205 0.000000 10 H 2.157178 1.086929 2.151722 2.497331 0.000000 11 H 1.086476 2.157336 3.406078 4.313746 2.486393 12 H 2.157262 3.402596 3.881009 4.966930 4.302443 13 H 3.413471 3.879985 3.401369 4.284662 4.966843 14 H 4.962248 4.740261 3.706285 4.026679 5.643168 15 H 4.961720 4.260455 3.066737 2.926349 4.915144 16 H 5.971802 5.424354 4.113998 4.022514 6.207395 11 12 13 14 15 11 H 0.000000 12 H 2.486629 0.000000 13 H 4.313550 2.496843 0.000000 14 H 5.972046 4.885118 2.876239 0.000000 15 H 5.971469 5.616281 3.990443 1.785941 0.000000 16 H 7.044505 6.193831 4.002421 1.787818 1.788008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8050305 1.5476425 1.2560243 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9709849093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766500340 A.U. after 7 cycles Convg = 0.9152D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011898 -0.000068460 0.000065867 2 8 0.000022941 0.000063064 -0.000089021 3 6 0.000013341 -0.000069692 0.000060395 4 6 -0.000027709 0.000022049 -0.000040936 5 6 0.000007973 -0.000003553 0.000002900 6 6 -0.000000217 0.000005761 0.000005923 7 6 0.000009366 -0.000006885 0.000001100 8 6 0.000000356 0.000010767 -0.000013549 9 1 0.000002126 0.000011344 -0.000000061 10 1 -0.000001990 0.000011118 0.000000405 11 1 -0.000005558 0.000003646 0.000003616 12 1 -0.000000851 -0.000008885 0.000004167 13 1 0.000007863 -0.000006561 0.000005964 14 1 -0.000012062 0.000018141 0.000000983 15 1 -0.000002775 0.000014213 -0.000005373 16 1 -0.000000904 0.000003932 -0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089021 RMS 0.000027037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061053 RMS 0.000013959 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 10 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.25D-07 DEPred=-5.79D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.55D-03 DXMaxT set to 2.21D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00431 0.01724 0.01940 0.02112 0.02154 Eigenvalues --- 0.02291 0.02319 0.02493 0.02607 0.02663 Eigenvalues --- 0.09866 0.10695 0.14012 0.14199 0.15037 Eigenvalues --- 0.15697 0.15948 0.16013 0.16733 0.19162 Eigenvalues --- 0.20484 0.21247 0.22051 0.23126 0.24366 Eigenvalues --- 0.33505 0.34016 0.34460 0.35066 0.35202 Eigenvalues --- 0.35274 0.35408 0.35885 0.36437 0.39486 Eigenvalues --- 0.41908 0.42331 0.45843 0.46796 0.47304 Eigenvalues --- 0.490301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.56123190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09364 -0.09491 -0.00073 0.00200 Iteration 1 RMS(Cart)= 0.00025601 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69216 -0.00005 -0.00002 -0.00015 -0.00017 2.69199 R2 2.07665 0.00002 -0.00001 0.00005 0.00004 2.07669 R3 2.07674 0.00001 -0.00002 0.00002 0.00001 2.07675 R4 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R5 2.61138 0.00001 -0.00002 0.00004 0.00002 2.61140 R6 2.64063 -0.00001 0.00002 -0.00005 -0.00003 2.64060 R7 2.64029 0.00000 -0.00001 0.00001 0.00000 2.64029 R8 2.63732 0.00001 -0.00002 0.00004 0.00002 2.63734 R9 2.05271 -0.00001 0.00000 -0.00002 -0.00002 2.05269 R10 2.63958 0.00000 0.00001 -0.00002 -0.00001 2.63957 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.63945 0.00001 -0.00002 0.00003 0.00001 2.63946 R13 2.05314 0.00000 0.00000 0.00000 -0.00001 2.05314 R14 2.63746 0.00001 0.00002 0.00000 0.00002 2.63747 R15 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05399 R16 2.05263 0.00000 -0.00001 -0.00001 -0.00001 2.05262 A1 1.94526 0.00002 -0.00003 0.00017 0.00014 1.94540 A2 1.94475 0.00001 0.00006 0.00002 0.00007 1.94482 A3 1.85968 0.00000 -0.00001 0.00002 0.00000 1.85968 A4 1.89711 -0.00001 0.00000 -0.00009 -0.00009 1.89703 A5 1.90809 -0.00001 -0.00001 -0.00007 -0.00007 1.90802 A6 1.90833 -0.00001 -0.00001 -0.00006 -0.00006 1.90826 A7 1.99545 0.00005 0.00015 0.00011 0.00025 1.99570 A8 2.09183 -0.00001 -0.00003 -0.00003 -0.00006 2.09177 A9 2.08985 0.00001 0.00005 -0.00002 0.00003 2.08988 A10 2.10084 0.00001 -0.00003 0.00005 0.00002 2.10087 A11 2.08824 0.00000 0.00001 -0.00003 -0.00002 2.08822 A12 2.07860 0.00001 0.00001 0.00006 0.00007 2.07867 A13 2.11623 -0.00001 -0.00002 -0.00003 -0.00005 2.11618 A14 2.09938 0.00000 0.00002 0.00000 0.00002 2.09940 A15 2.08821 0.00000 0.00000 0.00001 0.00000 2.08821 A16 2.09558 0.00000 -0.00001 -0.00001 -0.00002 2.09556 A17 2.09023 0.00000 -0.00002 0.00001 -0.00001 2.09021 A18 2.09653 0.00000 0.00000 -0.00001 -0.00001 2.09652 A19 2.09640 0.00001 0.00003 0.00000 0.00002 2.09643 A20 2.09950 0.00000 0.00001 -0.00001 0.00000 2.09950 A21 2.09553 0.00000 0.00001 -0.00001 0.00000 2.09553 A22 2.08815 0.00000 -0.00002 0.00002 0.00000 2.08815 A23 2.08817 0.00000 0.00001 -0.00002 -0.00001 2.08815 A24 2.07814 0.00000 0.00002 0.00000 0.00002 2.07816 A25 2.11676 0.00000 -0.00003 0.00003 -0.00001 2.11675 D1 -1.06114 0.00000 -0.00001 0.00038 0.00037 -1.06077 D2 1.06145 0.00000 0.00001 0.00040 0.00041 1.06186 D3 -3.14144 0.00000 0.00003 0.00035 0.00037 -3.14106 D4 1.57080 -0.00006 0.00000 0.00000 0.00000 1.57080 D5 -1.60962 -0.00004 -0.00011 0.00003 -0.00009 -1.60971 D6 3.10277 0.00001 -0.00008 0.00003 -0.00005 3.10272 D7 -0.02285 0.00001 -0.00013 0.00001 -0.00012 -0.02297 D8 0.00025 -0.00001 0.00003 0.00000 0.00004 0.00028 D9 -3.12537 -0.00001 -0.00002 -0.00001 -0.00003 -3.12540 D10 -3.10244 -0.00001 0.00008 0.00010 0.00018 -3.10226 D11 0.02306 -0.00001 0.00009 -0.00001 0.00009 0.02314 D12 0.00013 0.00001 -0.00004 0.00013 0.00009 0.00022 D13 3.12562 0.00001 -0.00002 0.00002 -0.00001 3.12562 D14 0.00180 0.00000 -0.00002 -0.00006 -0.00008 0.00172 D15 -3.13498 0.00000 -0.00007 0.00000 -0.00006 -3.13504 D16 3.12706 0.00000 0.00003 -0.00004 -0.00001 3.12705 D17 -0.00972 0.00000 -0.00001 0.00002 0.00001 -0.00971 D18 -0.00420 0.00000 0.00002 -0.00002 0.00000 -0.00421 D19 -3.13861 0.00000 -0.00002 0.00001 -0.00001 -3.13862 D20 3.13255 0.00000 0.00006 -0.00008 -0.00002 3.13253 D21 -0.00185 0.00000 0.00002 -0.00005 -0.00003 -0.00188 D22 0.00458 0.00000 -0.00002 0.00015 0.00013 0.00471 D23 -3.13250 0.00000 0.00005 -0.00006 -0.00001 -3.13251 D24 3.13899 0.00000 0.00001 0.00012 0.00013 3.13912 D25 0.00190 0.00000 0.00008 -0.00009 0.00000 0.00190 D26 -0.00255 -0.00001 0.00003 -0.00020 -0.00017 -0.00272 D27 -3.12768 0.00000 0.00002 -0.00009 -0.00008 -3.12776 D28 3.13455 0.00000 -0.00004 0.00000 -0.00003 3.13452 D29 0.00942 0.00000 -0.00005 0.00011 0.00006 0.00948 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.825605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3972 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.455 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4257 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.5518 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6965 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3254 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.3391 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3308 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 119.8533 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.7395 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3695 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6474 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.0948 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.2513 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.2858 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6457 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0679 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7611 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1226 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.115 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2925 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0648 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6422 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6431 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.0688 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2815 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -60.7988 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 60.8163 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.9911 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 90.0 -DE/DX = -0.0001 ! ! D5 D(1,2,3,8) -92.2243 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 177.7757 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -1.309 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0142 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.0705 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -177.7567 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 1.3211 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0073 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.0851 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.103 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.6212 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.1674 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.5567 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.2409 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.8291 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4821 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.1061 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2627 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4791 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8509 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.1091 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1463 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.2031 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.5966 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.5398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04535284 RMS(Int)= 0.01339930 Iteration 2 RMS(Cart)= 0.00135793 RMS(Int)= 0.01335462 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.01335462 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01335462 Iteration 1 RMS(Cart)= 0.01858746 RMS(Int)= 0.00547635 Iteration 2 RMS(Cart)= 0.00762038 RMS(Int)= 0.00610190 Iteration 3 RMS(Cart)= 0.00312281 RMS(Int)= 0.00666311 Iteration 4 RMS(Cart)= 0.00127978 RMS(Int)= 0.00693099 Iteration 5 RMS(Cart)= 0.00052449 RMS(Int)= 0.00704625 Iteration 6 RMS(Cart)= 0.00021496 RMS(Int)= 0.00709436 Iteration 7 RMS(Cart)= 0.00008810 RMS(Int)= 0.00711421 Iteration 8 RMS(Cart)= 0.00003611 RMS(Int)= 0.00712237 Iteration 9 RMS(Cart)= 0.00001480 RMS(Int)= 0.00712572 Iteration 10 RMS(Cart)= 0.00000606 RMS(Int)= 0.00712710 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00712766 Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00712789 Iteration 13 RMS(Cart)= 0.00000042 RMS(Int)= 0.00712798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197328 0.293506 0.310587 2 8 0 0.377536 -0.817471 0.993197 3 6 0 1.422746 -0.489272 1.835549 4 6 0 1.156129 0.031051 3.104746 5 6 0 2.215043 0.349183 3.956398 6 6 0 3.535072 0.162556 3.539189 7 6 0 3.794163 -0.343853 2.263396 8 6 0 2.740611 -0.663813 1.405683 9 1 0 2.923209 -1.064876 0.412857 10 1 0 4.819402 -0.491693 1.934005 11 1 0 4.357370 0.409956 4.204834 12 1 0 2.007758 0.742281 4.948384 13 1 0 0.123624 0.162909 3.415516 14 1 0 -0.613376 1.027532 1.015564 15 1 0 0.541051 0.798294 -0.328822 16 1 0 -1.001587 -0.106291 -0.311836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425025 0.000000 3 C 2.358578 1.381932 0.000000 4 C 3.115775 2.405168 1.397384 0.000000 5 C 4.372021 3.676693 2.414279 1.395643 0.000000 6 C 4.936784 4.172836 2.790912 2.421860 1.396915 7 C 4.489064 3.675740 2.414088 2.794217 2.416646 8 C 3.278289 2.403722 1.397147 2.424920 2.794375 9 H 3.404911 2.622681 2.146337 3.401455 3.880431 10 H 5.331004 4.552079 3.398084 3.881168 3.402915 11 H 5.993663 5.259303 3.877388 3.406128 2.157540 12 H 5.154897 4.553455 3.398338 2.151772 1.086982 13 H 3.124204 2.625500 2.146941 1.086293 2.168245 14 H 1.099492 2.094384 2.668120 2.913555 4.136256 15 H 1.099481 2.094079 2.668280 3.571607 4.622452 16 H 1.092740 2.027528 3.261185 4.043220 5.363952 6 7 8 9 10 6 C 0.000000 7 C 1.396863 0.000000 8 C 2.421963 1.395714 0.000000 9 H 3.413930 2.168624 1.086231 0.000000 10 H 2.157350 1.086954 2.151772 2.497594 0.000000 11 H 1.086491 2.157454 3.406191 4.314051 2.486585 12 H 2.157452 3.402953 3.881353 4.967381 4.302849 13 H 3.413690 3.880342 3.401694 4.284986 4.967264 14 H 4.932189 4.781651 3.776516 4.153175 5.715475 15 H 4.932529 4.313564 3.159799 3.113867 5.008867 16 H 5.956841 5.448622 4.155087 4.104643 6.251100 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.313776 2.497062 0.000000 14 H 5.938111 4.734848 2.655280 0.000000 15 H 5.938783 5.477525 3.820737 1.786792 0.000000 16 H 7.027463 6.119326 3.902784 1.788366 1.788377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7829709 1.5556033 1.2606245 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1531256733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766407722 A.U. after 12 cycles Convg = 0.5899D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213544 0.000118211 0.000572296 2 8 0.001199074 -0.001584938 -0.000875498 3 6 -0.000984640 0.005235131 -0.001587365 4 6 0.000870816 -0.001311871 0.001129345 5 6 -0.000361078 0.000055026 0.000000999 6 6 0.000157801 0.000137641 -0.000245602 7 6 -0.000075750 -0.000314818 0.000609545 8 6 -0.000496208 -0.001936550 0.000138656 9 1 -0.000179952 0.000156595 0.000013690 10 1 -0.000042700 0.000086541 -0.000033181 11 1 -0.000023330 -0.000016680 0.000006765 12 1 0.000039823 -0.000004733 -0.000013248 13 1 0.000078171 -0.000076759 0.000347630 14 1 0.000077313 -0.000177714 -0.000555370 15 1 0.000000197 -0.000372294 0.000326107 16 1 -0.000045992 0.000007211 0.000165228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005235131 RMS 0.000971543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001958336 RMS 0.000486711 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 11 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.01724 0.01941 0.02113 0.02154 Eigenvalues --- 0.02292 0.02318 0.02492 0.02608 0.02663 Eigenvalues --- 0.09864 0.10695 0.14010 0.14198 0.15036 Eigenvalues --- 0.15696 0.15948 0.16013 0.16732 0.19161 Eigenvalues --- 0.20482 0.21240 0.22050 0.23138 0.24360 Eigenvalues --- 0.33504 0.34014 0.34459 0.35066 0.35202 Eigenvalues --- 0.35274 0.35408 0.35884 0.36437 0.39481 Eigenvalues --- 0.41908 0.42331 0.45842 0.46795 0.47303 Eigenvalues --- 0.490321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.02455443D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.02654 1.02654 Iteration 1 RMS(Cart)= 0.07862951 RMS(Int)= 0.02168043 Iteration 2 RMS(Cart)= 0.00425332 RMS(Int)= 0.02142746 Iteration 3 RMS(Cart)= 0.00001996 RMS(Int)= 0.02142746 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.02142746 Iteration 1 RMS(Cart)= 0.04029463 RMS(Int)= 0.01185795 Iteration 2 RMS(Cart)= 0.01662723 RMS(Int)= 0.01320663 Iteration 3 RMS(Cart)= 0.00681641 RMS(Int)= 0.01442195 Iteration 4 RMS(Cart)= 0.00279342 RMS(Int)= 0.01500248 Iteration 5 RMS(Cart)= 0.00114474 RMS(Int)= 0.01525231 Iteration 6 RMS(Cart)= 0.00046911 RMS(Int)= 0.01535658 Iteration 7 RMS(Cart)= 0.00019224 RMS(Int)= 0.01539961 Iteration 8 RMS(Cart)= 0.00007878 RMS(Int)= 0.01541730 Iteration 9 RMS(Cart)= 0.00003229 RMS(Int)= 0.01542456 Iteration 10 RMS(Cart)= 0.00001323 RMS(Int)= 0.01542753 Iteration 11 RMS(Cart)= 0.00000542 RMS(Int)= 0.01542875 Iteration 12 RMS(Cart)= 0.00000222 RMS(Int)= 0.01542925 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.01542946 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69291 -0.00050 -0.00061 -0.00028 0.00345 2.69636 R2 2.07774 -0.00050 -0.00107 0.00003 0.00382 2.08156 R3 2.07772 -0.00036 -0.00086 -0.00011 0.00353 2.08125 R4 2.06498 -0.00006 -0.00009 -0.00003 0.00041 2.06539 R5 2.61147 -0.00007 0.00011 -0.00017 0.00023 2.61170 R6 2.64067 0.00074 -0.00024 0.00013 0.00043 2.64110 R7 2.64022 -0.00050 0.00023 -0.00014 -0.00005 2.64017 R8 2.63738 -0.00024 0.00012 -0.00014 0.00019 2.63757 R9 2.05280 0.00001 -0.00004 -0.00006 0.00035 2.05315 R10 2.63979 -0.00003 -0.00032 0.00009 0.00060 2.64039 R11 2.05410 -0.00002 -0.00015 0.00003 0.00045 2.05455 R12 2.63969 -0.00023 -0.00001 -0.00020 0.00071 2.64040 R13 2.05317 -0.00002 -0.00001 -0.00002 0.00014 2.05331 R14 2.63752 0.00019 -0.00026 0.00019 0.00016 2.63768 R15 2.05405 -0.00004 -0.00006 0.00001 0.00019 2.05424 R16 2.05268 -0.00010 0.00001 -0.00006 0.00027 2.05294 A1 1.94549 0.00056 0.00008 -0.00032 0.00021 1.94571 A2 1.94507 -0.00059 -0.00089 0.00072 0.00096 1.94603 A3 1.85930 -0.00005 0.00055 -0.00014 -0.00133 1.85797 A4 1.89705 0.00002 0.00003 -0.00004 0.00013 1.89718 A5 1.90813 -0.00016 0.00003 -0.00009 0.00040 1.90853 A6 1.90816 0.00021 0.00023 -0.00014 -0.00041 1.90775 A7 1.99538 0.00044 -0.00146 0.00168 -0.00125 1.99413 A8 2.09181 0.00196 0.00025 -0.00049 -0.00095 2.09085 A9 2.09002 -0.00171 -0.00060 0.00072 -0.00009 2.08993 A10 2.10127 -0.00023 -0.00016 -0.00022 -0.00032 2.10095 A11 2.08789 0.00013 0.00026 0.00008 -0.00042 2.08747 A12 2.07875 0.00025 -0.00032 0.00015 0.00111 2.07986 A13 2.11638 -0.00039 0.00011 -0.00022 -0.00057 2.11581 A14 2.09933 -0.00005 -0.00012 0.00018 -0.00005 2.09927 A15 2.08822 0.00007 0.00003 -0.00003 0.00011 2.08832 A16 2.09564 -0.00002 0.00007 -0.00014 -0.00009 2.09555 A17 2.09034 -0.00005 0.00015 -0.00026 -0.00040 2.08994 A18 2.09645 0.00001 0.00010 -0.00003 0.00005 2.09650 A19 2.09639 0.00003 -0.00027 0.00029 0.00017 2.09656 A20 2.09945 0.00017 -0.00009 0.00014 0.00007 2.09952 A21 2.09559 -0.00007 -0.00017 0.00010 -0.00016 2.09543 A22 2.08815 -0.00010 0.00025 -0.00024 0.00005 2.08820 A23 2.08782 0.00003 0.00023 0.00009 -0.00045 2.08737 A24 2.07820 -0.00019 -0.00026 0.00028 0.00110 2.07930 A25 2.11699 0.00016 0.00008 -0.00037 -0.00053 2.11647 D1 -1.06082 0.00009 -0.00043 0.00000 -0.00070 -1.06152 D2 1.06208 0.00011 -0.00097 0.00022 0.00030 1.06238 D3 -3.14106 0.00001 -0.00085 0.00037 -0.00048 -3.14155 D4 1.39626 0.00073 0.17917 0.00000 0.00000 1.39626 D5 -1.73090 -0.00083 0.12661 -0.00065 0.04327 -1.68763 D6 3.13116 -0.00079 -0.02792 -0.00052 0.00547 3.13664 D7 0.00888 -0.00083 -0.03082 -0.00106 -0.02457 -0.01569 D8 -0.02495 0.00076 0.02499 0.00014 -0.03807 -0.06302 D9 3.13595 0.00073 -6.42788 -0.00040 -0.06812 3.06783 D10 -3.13065 0.00090 0.02767 0.00058 -0.00558 -3.13623 D11 -0.00867 0.00101 0.03114 0.00045 0.02433 0.01567 D12 0.02545 -0.00068 -0.02517 -0.00007 0.03796 0.06340 D13 -3.13575 -0.00058 6.42827 -0.00020 0.06787 -3.06789 D14 0.01175 -0.00034 -0.00969 -0.00021 0.01102 0.02276 D15 -3.12830 -0.00021 -0.00615 -0.00057 0.00052 -3.12778 D16 3.13360 -0.00029 -0.00673 0.00035 0.04172 -3.10787 D17 -0.00645 -0.00016 -0.00320 -0.00001 0.03122 0.02477 D18 0.00081 -0.00017 -0.00524 0.00020 0.01585 0.01666 D19 -3.14027 0.00007 0.00168 -0.00007 -0.00526 3.13766 D20 3.14084 -0.00030 -0.00880 0.00056 0.02639 -3.11595 D21 -0.00023 -0.00006 -0.00187 0.00029 0.00528 0.00505 D22 -0.00031 0.00025 0.00506 -0.00012 -0.01597 -0.01628 D23 -3.14082 0.00020 0.00780 0.00055 -0.02628 3.11609 D24 3.14077 0.00001 -0.00187 0.00015 0.00514 -3.13728 D25 0.00026 -0.00004 0.00088 0.00081 -0.00517 -0.00491 D26 -0.01274 0.00016 0.01007 0.00005 -0.01079 -0.02353 D27 -3.13428 0.00006 0.00651 0.00018 -0.04137 3.10753 D28 3.12777 0.00021 0.00733 -0.00061 -0.00053 3.12725 D29 0.00623 0.00011 0.00378 -0.00048 -0.03111 -0.02488 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.092827 0.001800 NO RMS Displacement 0.020485 0.001200 NO Predicted change in Energy=-4.561498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187513 0.284599 0.311906 2 8 0 0.367671 -0.831257 1.006555 3 6 0 1.415787 -0.511485 1.848734 4 6 0 1.152697 0.024878 3.112228 5 6 0 2.214079 0.340808 3.961790 6 6 0 3.533085 0.148296 3.542952 7 6 0 3.788327 -0.343951 2.260447 8 6 0 2.732062 -0.661703 1.405116 9 1 0 2.912290 -1.015754 0.393993 10 1 0 4.812817 -0.473260 1.920760 11 1 0 4.357463 0.398553 4.205069 12 1 0 2.009951 0.746024 4.949809 13 1 0 0.122196 0.197360 3.410144 14 1 0 -0.594728 1.032631 1.010444 15 1 0 0.561365 0.772925 -0.331278 16 1 0 -0.996126 -0.108664 -0.309420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426850 0.000000 3 C 2.359271 1.382051 0.000000 4 C 3.115352 2.404806 1.397612 0.000000 5 C 4.369492 3.676462 2.414266 1.395743 0.000000 6 C 4.929613 4.172850 2.790813 2.422189 1.397234 7 C 4.472045 3.675676 2.413818 2.794299 2.416965 8 C 3.257993 2.403735 1.397119 2.424875 2.794623 9 H 3.362505 2.623806 2.147110 3.401159 3.880326 10 H 5.307171 4.552280 3.398008 3.881264 3.403226 11 H 5.985525 5.259407 3.877362 3.406531 2.157919 12 H 5.152854 4.553477 3.398680 2.152124 1.087221 13 H 3.114901 2.625938 2.147986 1.086479 2.168148 14 H 1.101512 2.097690 2.670054 2.913169 4.132609 15 H 1.101348 2.097788 2.670617 3.573091 4.620457 16 H 1.092958 2.028269 3.261475 4.042642 5.361966 6 7 8 9 10 6 C 0.000000 7 C 1.397239 0.000000 8 C 2.422412 1.395798 0.000000 9 H 3.414138 2.168503 1.086372 0.000000 10 H 2.157673 1.087055 2.151962 2.497462 0.000000 11 H 1.086566 2.157958 3.406730 4.314288 2.487060 12 H 2.157883 3.403430 3.881751 4.967246 4.303236 13 H 3.413826 3.880121 3.401401 4.284091 4.966882 14 H 4.922853 4.761161 3.754206 4.107927 5.686644 15 H 4.922493 4.286926 3.128122 3.041750 4.969859 16 H 5.951517 5.436043 4.140637 4.073491 6.233014 11 12 13 14 15 11 H 0.000000 12 H 2.487204 0.000000 13 H 4.313916 2.497042 0.000000 14 H 5.927215 4.731288 2.640117 0.000000 15 H 5.926968 5.476222 3.810825 1.790032 0.000000 16 H 7.021310 6.117719 3.896082 1.790451 1.789820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7744992 1.5588180 1.2637273 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2079348424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.765955490 A.U. after 11 cycles Convg = 0.6963D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155422 0.000329096 0.000866765 2 8 0.000647206 -0.000698279 -0.001319196 3 6 -0.001166122 0.008832689 -0.002963078 4 6 0.001065411 -0.001393947 0.001152803 5 6 -0.000173273 0.000155398 0.000028199 6 6 -0.000077978 0.000376336 -0.000586237 7 6 0.000013127 -0.000120716 0.000731139 8 6 -0.000210416 -0.001821531 0.000395575 9 1 -0.000220690 -0.001583791 0.000711905 10 1 -0.000093747 0.000030498 0.000024777 11 1 -0.000064804 -0.000276441 0.000054374 12 1 0.000073786 -0.000122305 -0.000134504 13 1 0.000098978 -0.001800905 0.000938097 14 1 0.000624067 -0.001114024 -0.001316571 15 1 -0.000712317 -0.000945252 0.001155735 16 1 0.000041349 0.000153174 0.000260217 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832689 RMS 0.001542663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002234460 RMS 0.000823353 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 11 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.52D-04 DEPred=-4.56D-04 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.51D-01 DXMaxT set to 1.10D-01 ITU= -1 0 Eigenvalues --- 0.00431 0.01780 0.01942 0.02020 0.02159 Eigenvalues --- 0.02304 0.02316 0.02485 0.02617 0.02669 Eigenvalues --- 0.09862 0.10699 0.14004 0.14198 0.15038 Eigenvalues --- 0.15687 0.15948 0.16011 0.16728 0.19159 Eigenvalues --- 0.20439 0.21229 0.22034 0.23147 0.24396 Eigenvalues --- 0.33481 0.34002 0.34454 0.35040 0.35202 Eigenvalues --- 0.35272 0.35406 0.35868 0.36211 0.39491 Eigenvalues --- 0.41927 0.42347 0.45827 0.46794 0.47254 Eigenvalues --- 0.490281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.07104242D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.39787 1.39787 Iteration 1 RMS(Cart)= 0.03494357 RMS(Int)= 0.00075440 Iteration 2 RMS(Cart)= 0.00117269 RMS(Int)= 0.00025831 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00025831 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69636 -0.00174 -0.00482 -0.00006 -0.00488 2.69148 R2 2.08156 -0.00182 -0.00534 -0.00010 -0.00544 2.07612 R3 2.08125 -0.00158 -0.00493 0.00026 -0.00468 2.07657 R4 2.06539 -0.00023 -0.00058 -0.00011 -0.00069 2.06470 R5 2.61170 0.00017 -0.00032 -0.00028 -0.00060 2.61110 R6 2.64110 0.00050 -0.00060 0.00134 0.00081 2.64192 R7 2.64017 -0.00039 0.00007 -0.00104 -0.00089 2.63929 R8 2.63757 -0.00028 -0.00027 -0.00073 -0.00100 2.63657 R9 2.05315 -0.00012 -0.00049 0.00025 -0.00024 2.05290 R10 2.64039 -0.00028 -0.00084 0.00053 -0.00039 2.64000 R11 2.05455 -0.00018 -0.00063 0.00008 -0.00055 2.05400 R12 2.64040 -0.00055 -0.00099 -0.00067 -0.00173 2.63867 R13 2.05331 -0.00008 -0.00020 -0.00002 -0.00022 2.05309 R14 2.63768 0.00012 -0.00022 0.00060 0.00038 2.63806 R15 2.05424 -0.00010 -0.00027 -0.00001 -0.00027 2.05396 R16 2.05294 -0.00018 -0.00037 -0.00038 -0.00075 2.05220 A1 1.94571 0.00040 -0.00030 0.00518 0.00489 1.95059 A2 1.94603 -0.00082 -0.00135 -0.00298 -0.00432 1.94171 A3 1.85797 0.00018 0.00186 -0.00125 0.00061 1.85858 A4 1.89718 0.00006 -0.00018 0.00004 -0.00014 1.89704 A5 1.90853 -0.00014 -0.00057 -0.00147 -0.00204 1.90649 A6 1.90775 0.00032 0.00057 0.00040 0.00098 1.90872 A7 1.99413 0.00075 0.00174 0.00353 0.00528 1.99941 A8 2.09085 0.00197 0.00133 0.00932 0.00945 2.10030 A9 2.08993 -0.00151 0.00013 -0.00736 -0.00839 2.08154 A10 2.10095 -0.00032 0.00044 0.00009 -0.00043 2.10052 A11 2.08747 0.00017 0.00059 -0.00015 0.00058 2.08805 A12 2.07986 0.00014 -0.00155 0.00355 0.00202 2.08188 A13 2.11581 -0.00031 0.00080 -0.00352 -0.00270 2.11311 A14 2.09927 -0.00003 0.00007 0.00058 0.00055 2.09982 A15 2.08832 0.00006 -0.00015 -0.00020 -0.00032 2.08800 A16 2.09555 -0.00002 0.00012 -0.00037 -0.00022 2.09533 A17 2.08994 0.00007 0.00056 -0.00044 -0.00007 2.08987 A18 2.09650 -0.00002 -0.00007 -0.00016 -0.00018 2.09632 A19 2.09656 -0.00003 -0.00024 0.00059 0.00040 2.09696 A20 2.09952 0.00009 -0.00010 0.00028 0.00011 2.09963 A21 2.09543 -0.00004 0.00023 0.00016 0.00044 2.09587 A22 2.08820 -0.00005 -0.00007 -0.00049 -0.00052 2.08769 A23 2.08737 0.00012 0.00063 0.00026 0.00107 2.08844 A24 2.07930 -0.00028 -0.00154 -0.00162 -0.00309 2.07621 A25 2.11647 0.00016 0.00073 0.00119 0.00199 2.11846 D1 -1.06152 0.00018 0.00097 0.01837 0.01935 -1.04217 D2 1.06238 -0.00003 -0.00042 0.01997 0.01955 1.08193 D3 -3.14155 0.00001 0.00068 0.01803 0.01871 -3.12284 D4 1.39626 0.00141 0.00000 0.00000 0.00000 1.39626 D5 -1.68763 -0.00142 -0.06049 -0.04069 -0.10120 -1.78883 D6 3.13664 -0.00111 -0.00765 -0.02705 -0.03516 3.10148 D7 -0.01569 -0.00057 0.03435 -0.03966 -0.00562 -0.02131 D8 -0.06302 0.00169 0.05322 0.01365 0.06689 0.00387 D9 3.06783 0.00223 0.09523 0.00104 0.09643 -3.11893 D10 -3.13623 0.00129 0.00779 0.03188 0.03921 -3.09702 D11 0.01567 0.00078 -0.03402 0.05049 0.01609 0.03176 D12 0.06340 -0.00163 -0.05306 -0.00935 -0.06234 0.00106 D13 -3.06789 -0.00214 -0.09487 0.00926 -0.08545 3.12984 D14 0.02276 -0.00061 -0.01540 -0.00992 -0.02541 -0.00265 D15 -3.12778 -0.00019 -0.00073 -0.00773 -0.00847 -3.13625 D16 -3.10787 -0.00117 -0.05831 0.00291 -0.05551 3.11980 D17 0.02477 -0.00074 -0.04364 0.00511 -0.03857 -0.01380 D18 0.01666 -0.00052 -0.02216 0.00196 -0.02014 -0.00348 D19 3.13766 0.00033 0.00735 0.00135 0.00874 -3.13679 D20 -3.11595 -0.00094 -0.03689 -0.00025 -0.03715 3.13008 D21 0.00505 -0.00009 -0.00738 -0.00086 -0.00827 -0.00322 D22 -0.01628 0.00058 0.02233 0.00237 0.02473 0.00846 D23 3.11609 0.00086 0.03673 -0.00365 0.03304 -3.13405 D24 -3.13728 -0.00027 -0.00718 0.00299 -0.00415 -3.14143 D25 -0.00491 0.00001 0.00722 -0.00303 0.00416 -0.00075 D26 -0.02353 0.00047 0.01508 0.00130 0.01629 -0.00725 D27 3.10753 0.00099 0.05783 -0.01774 0.03994 -3.13571 D28 3.12725 0.00019 0.00074 0.00729 0.00801 3.13526 D29 -0.02488 0.00071 0.04349 -0.01175 0.03167 0.00679 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.111145 0.001800 NO RMS Displacement 0.034720 0.001200 NO Predicted change in Energy=-6.072829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215077 0.289063 0.304212 2 8 0 0.397011 -0.806240 0.978155 3 6 0 1.432632 -0.454656 1.822590 4 6 0 1.163355 0.046751 3.099541 5 6 0 2.220102 0.351888 3.957913 6 6 0 3.540996 0.155526 3.547591 7 6 0 3.802291 -0.352533 2.273497 8 6 0 2.750749 -0.654763 1.406474 9 1 0 2.933670 -1.055680 0.413927 10 1 0 4.827633 -0.514111 1.951099 11 1 0 4.361275 0.390029 4.220291 12 1 0 2.010588 0.736999 4.952504 13 1 0 0.131235 0.175640 3.413025 14 1 0 -0.639015 1.016217 1.010270 15 1 0 0.502550 0.807461 -0.346785 16 1 0 -1.018574 -0.131591 -0.305054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424268 0.000000 3 C 2.360833 1.381735 0.000000 4 C 3.126124 2.411464 1.398042 0.000000 5 C 4.391306 3.680201 2.414586 1.395215 0.000000 6 C 4.964416 4.172726 2.791622 2.421933 1.397027 7 C 4.519843 3.671471 2.414339 2.793879 2.415945 8 C 3.301805 2.397183 1.396650 2.424545 2.793703 9 H 3.425636 2.610597 2.144453 3.400278 3.879466 10 H 5.365282 4.545588 3.397953 3.880776 3.402422 11 H 6.024024 5.259078 3.878068 3.405967 2.157526 12 H 5.173089 4.558583 3.398594 2.151214 1.086931 13 H 3.130099 2.638811 2.149509 1.086350 2.165947 14 H 1.098633 2.096600 2.667405 2.924629 4.159865 15 H 1.098873 2.090606 2.676598 3.590614 4.657033 16 H 1.092594 2.026242 3.261847 4.047701 5.375468 6 7 8 9 10 6 C 0.000000 7 C 1.396321 0.000000 8 C 2.421867 1.395999 0.000000 9 H 3.414046 2.169543 1.085976 0.000000 10 H 2.156997 1.086910 2.151708 2.498657 0.000000 11 H 1.086450 2.157282 3.406310 4.314688 2.486804 12 H 2.157323 3.402111 3.880615 4.966333 4.302261 13 H 3.412475 3.879967 3.402598 4.285368 4.966804 14 H 4.965005 4.816058 3.799954 4.172824 5.754242 15 H 4.982303 4.370327 3.204125 3.155998 5.072787 16 H 5.976202 5.471607 4.172629 4.122027 6.278111 11 12 13 14 15 11 H 0.000000 12 H 2.486414 0.000000 13 H 4.311714 2.493409 0.000000 14 H 5.974884 4.758106 2.659528 0.000000 15 H 5.993513 5.510138 3.830568 1.785595 0.000000 16 H 7.049369 6.129616 3.903917 1.786507 1.788121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8181074 1.5473691 1.2523517 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9453867289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766563972 A.U. after 12 cycles Convg = 0.5237D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187618 -0.000035532 -0.000049063 2 8 0.000502095 0.000123447 -0.000148843 3 6 -0.000337519 -0.000294328 0.000175340 4 6 0.000065248 0.000091771 -0.000008579 5 6 -0.000023962 0.000080713 -0.000010197 6 6 0.000032824 -0.000092297 0.000136204 7 6 -0.000019407 0.000125566 -0.000146211 8 6 0.000018177 -0.000050183 0.000002801 9 1 -0.000020038 -0.000068807 0.000000684 10 1 0.000008272 -0.000000890 0.000015743 11 1 0.000013622 0.000010670 -0.000007199 12 1 -0.000011044 -0.000017444 0.000009091 13 1 -0.000009884 0.000076628 -0.000003708 14 1 0.000000409 -0.000051180 0.000101765 15 1 0.000035553 0.000061027 -0.000043265 16 1 -0.000066727 0.000040838 -0.000024564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502095 RMS 0.000119633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341611 RMS 0.000081277 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 11 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-04 DEPred=-6.07D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.8553D-01 6.8149D-01 Trust test= 1.00D+00 RLast= 2.27D-01 DXMaxT set to 1.86D-01 ITU= 1 -1 0 Eigenvalues --- 0.00432 0.01789 0.01938 0.02017 0.02177 Eigenvalues --- 0.02275 0.02318 0.02476 0.02614 0.02679 Eigenvalues --- 0.09868 0.10690 0.14007 0.14177 0.15040 Eigenvalues --- 0.15685 0.15950 0.16012 0.16825 0.19190 Eigenvalues --- 0.20443 0.21208 0.22044 0.23086 0.24185 Eigenvalues --- 0.33483 0.33997 0.34440 0.35040 0.35202 Eigenvalues --- 0.35272 0.35406 0.35843 0.36213 0.39517 Eigenvalues --- 0.41938 0.42381 0.45833 0.46797 0.47227 Eigenvalues --- 0.490251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.50179246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01338 -0.00090 -0.01248 Iteration 1 RMS(Cart)= 0.00126816 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69148 0.00011 -0.00002 0.00025 0.00023 2.69171 R2 2.07612 0.00003 -0.00003 0.00013 0.00010 2.07622 R3 2.07657 0.00008 -0.00002 0.00024 0.00022 2.07679 R4 2.06470 0.00005 0.00000 0.00008 0.00008 2.06478 R5 2.61110 -0.00015 -0.00001 -0.00041 -0.00042 2.61068 R6 2.64192 0.00006 0.00002 0.00015 0.00016 2.64208 R7 2.63929 0.00001 -0.00001 0.00010 0.00009 2.63938 R8 2.63657 0.00003 -0.00001 0.00005 0.00003 2.63661 R9 2.05290 0.00002 0.00000 0.00006 0.00006 2.05297 R10 2.64000 0.00004 0.00000 0.00011 0.00011 2.64011 R11 2.05400 0.00000 0.00000 0.00002 0.00002 2.05402 R12 2.63867 0.00008 -0.00001 0.00015 0.00013 2.63880 R13 2.05309 0.00001 0.00000 0.00002 0.00002 2.05312 R14 2.63806 -0.00001 0.00001 -0.00004 -0.00003 2.63802 R15 2.05396 0.00000 0.00000 0.00003 0.00003 2.05399 R16 2.05220 0.00002 -0.00001 0.00007 0.00006 2.05226 A1 1.95059 -0.00021 0.00007 -0.00145 -0.00138 1.94921 A2 1.94171 0.00007 -0.00005 0.00051 0.00046 1.94217 A3 1.85858 0.00012 -0.00001 0.00062 0.00061 1.85920 A4 1.89704 0.00004 0.00000 0.00005 0.00005 1.89710 A5 1.90649 -0.00001 -0.00002 -0.00014 -0.00016 1.90633 A6 1.90872 0.00000 0.00001 0.00043 0.00044 1.90916 A7 1.99941 0.00015 0.00006 0.00049 0.00054 1.99995 A8 2.10030 0.00022 0.00011 0.00097 0.00108 2.10138 A9 2.08154 -0.00020 -0.00011 -0.00084 -0.00096 2.08057 A10 2.10052 -0.00002 -0.00001 -0.00015 -0.00016 2.10036 A11 2.08805 0.00001 0.00000 0.00003 0.00003 2.08807 A12 2.08188 0.00002 0.00004 0.00014 0.00018 2.08206 A13 2.11311 -0.00003 -0.00004 -0.00014 -0.00018 2.11293 A14 2.09982 0.00000 0.00001 0.00009 0.00009 2.09992 A15 2.08800 -0.00001 0.00000 -0.00011 -0.00012 2.08789 A16 2.09533 0.00001 0.00000 0.00002 0.00002 2.09535 A17 2.08987 -0.00003 -0.00001 -0.00011 -0.00012 2.08975 A18 2.09632 0.00003 0.00000 0.00013 0.00013 2.09645 A19 2.09696 0.00000 0.00001 -0.00001 0.00000 2.09696 A20 2.09963 0.00002 0.00000 0.00001 0.00002 2.09965 A21 2.09587 -0.00002 0.00000 -0.00007 -0.00006 2.09581 A22 2.08769 0.00001 -0.00001 0.00005 0.00005 2.08773 A23 2.08844 0.00002 0.00001 0.00014 0.00015 2.08860 A24 2.07621 -0.00003 -0.00003 -0.00026 -0.00029 2.07592 A25 2.11846 0.00002 0.00002 0.00011 0.00013 2.11859 D1 -1.04217 -0.00001 0.00025 -0.00148 -0.00123 -1.04340 D2 1.08193 -0.00006 0.00027 -0.00207 -0.00181 1.08012 D3 -3.12284 0.00005 0.00024 -0.00089 -0.00065 -3.12349 D4 1.39626 -0.00034 0.00000 0.00000 0.00000 1.39626 D5 -1.78883 -0.00026 -0.00081 -0.00043 -0.00124 -1.79007 D6 3.10148 0.00004 -0.00040 -0.00002 -0.00042 3.10105 D7 -0.02131 0.00002 -0.00038 -0.00199 -0.00237 -0.02369 D8 0.00387 -0.00003 0.00042 0.00043 0.00085 0.00471 D9 -3.11893 -0.00006 0.00044 -0.00154 -0.00110 -3.12003 D10 -3.09702 -0.00007 0.00046 -0.00095 -0.00050 -3.09752 D11 0.03176 -0.00008 0.00052 -0.00117 -0.00066 0.03110 D12 0.00106 0.00001 -0.00036 -0.00135 -0.00171 -0.00065 D13 3.12984 0.00001 -0.00030 -0.00157 -0.00187 3.12798 D14 -0.00265 0.00001 -0.00020 -0.00034 -0.00054 -0.00319 D15 -3.13625 0.00001 -0.00011 0.00006 -0.00005 -3.13630 D16 3.11980 0.00004 -0.00022 0.00167 0.00145 3.12125 D17 -0.01380 0.00004 -0.00013 0.00207 0.00194 -0.01186 D18 -0.00348 0.00003 -0.00007 0.00117 0.00110 -0.00239 D19 -3.13679 -0.00001 0.00005 -0.00030 -0.00025 -3.13704 D20 3.13008 0.00003 -0.00017 0.00077 0.00060 3.13068 D21 -0.00322 -0.00001 -0.00004 -0.00070 -0.00074 -0.00396 D22 0.00846 -0.00005 0.00013 -0.00209 -0.00196 0.00650 D23 -3.13405 -0.00002 0.00011 -0.00007 0.00004 -3.13401 D24 -3.14143 -0.00001 0.00001 -0.00062 -0.00062 3.14114 D25 -0.00075 0.00002 -0.00001 0.00140 0.00139 0.00064 D26 -0.00725 0.00003 0.00008 0.00218 0.00226 -0.00498 D27 -3.13571 0.00004 0.00002 0.00241 0.00243 -3.13328 D28 3.13526 -0.00001 0.00010 0.00017 0.00027 3.13553 D29 0.00679 0.00000 0.00004 0.00040 0.00043 0.00723 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004185 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-1.017241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215310 0.288761 0.303359 2 8 0 0.397732 -0.805914 0.977710 3 6 0 1.432432 -0.453896 1.822730 4 6 0 1.163503 0.047052 3.100029 5 6 0 2.220481 0.351821 3.958277 6 6 0 3.541351 0.155002 3.547894 7 6 0 3.802316 -0.351967 2.273223 8 6 0 2.750522 -0.654785 1.406738 9 1 0 2.932979 -1.056964 0.414582 10 1 0 4.827583 -0.513953 1.950739 11 1 0 4.361838 0.389427 4.220387 12 1 0 2.011096 0.736592 4.953037 13 1 0 0.131515 0.177658 3.413354 14 1 0 -0.641103 1.014003 1.010352 15 1 0 0.502239 0.809469 -0.346079 16 1 0 -1.017752 -0.132307 -0.307082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424390 0.000000 3 C 2.361162 1.381513 0.000000 4 C 3.127445 2.412093 1.398129 0.000000 5 C 4.392662 3.680562 2.414696 1.395233 0.000000 6 C 4.965622 4.172714 2.791860 2.422065 1.397086 7 C 4.520201 3.670914 2.414474 2.793951 2.415974 8 C 3.302103 2.396356 1.396698 2.424549 2.793662 9 H 3.425649 2.609141 2.144344 3.400224 3.879446 10 H 5.365537 4.544844 3.398094 3.880861 3.402463 11 H 6.025241 5.259080 3.878320 3.406137 2.157667 12 H 5.174644 4.559110 3.398666 2.151166 1.086940 13 H 3.131246 2.640198 2.149728 1.086383 2.165884 14 H 1.098687 2.095792 2.667252 2.925465 4.161419 15 H 1.098992 2.091125 2.676768 3.590851 4.657175 16 H 1.092634 2.026829 3.262349 4.049500 5.377157 6 7 8 9 10 6 C 0.000000 7 C 1.396391 0.000000 8 C 2.421924 1.395982 0.000000 9 H 3.414180 2.169634 1.086008 0.000000 10 H 2.157035 1.086926 2.151733 2.498833 0.000000 11 H 1.086463 2.157355 3.406367 4.314839 2.486829 12 H 2.157394 3.402181 3.880581 4.966314 4.302354 13 H 3.412564 3.880101 3.402744 4.285455 4.966953 14 H 4.966883 4.817125 3.800670 4.173477 5.755476 15 H 4.982726 4.370376 3.204869 3.157638 5.073010 16 H 5.977358 5.471680 4.172535 4.121173 6.277847 11 12 13 14 15 11 H 0.000000 12 H 2.486621 0.000000 13 H 4.311819 2.493162 0.000000 14 H 5.976942 4.759819 2.659103 0.000000 15 H 5.993793 5.510226 3.830138 1.785769 0.000000 16 H 7.050544 6.131700 3.906217 1.786483 1.788529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8187485 1.5470381 1.2520737 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9314823511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766564931 A.U. after 8 cycles Convg = 0.2519D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167345 0.000069512 0.000215974 2 8 0.000300932 0.000082328 -0.000301221 3 6 -0.000130231 -0.000395324 0.000230269 4 6 -0.000012508 0.000236816 -0.000152721 5 6 0.000026132 0.000001782 0.000002053 6 6 -0.000018715 0.000039217 0.000034045 7 6 -0.000015002 -0.000055448 -0.000030914 8 6 0.000049900 0.000030146 0.000015424 9 1 -0.000007956 0.000000483 0.000001174 10 1 -0.000000083 0.000012466 0.000010680 11 1 -0.000001633 -0.000000384 -0.000004357 12 1 -0.000006117 -0.000013724 0.000001728 13 1 0.000004073 0.000009445 0.000005947 14 1 -0.000020357 0.000010793 -0.000014540 15 1 -0.000004279 -0.000026928 -0.000005575 16 1 0.000003189 -0.000001179 -0.000007966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395324 RMS 0.000110616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367588 RMS 0.000058815 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 11 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.59D-07 DEPred=-1.02D-06 R= 9.43D-01 SS= 1.41D+00 RLast= 7.29D-03 DXNew= 3.1203D-01 2.1863D-02 Trust test= 9.43D-01 RLast= 7.29D-03 DXMaxT set to 1.86D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00436 0.01785 0.01928 0.01956 0.02225 Eigenvalues --- 0.02300 0.02326 0.02456 0.02623 0.02731 Eigenvalues --- 0.10080 0.10779 0.13930 0.14139 0.15024 Eigenvalues --- 0.15679 0.15951 0.16012 0.17541 0.19389 Eigenvalues --- 0.20581 0.20687 0.22038 0.23182 0.23936 Eigenvalues --- 0.33482 0.34029 0.34456 0.35038 0.35207 Eigenvalues --- 0.35271 0.35406 0.35884 0.36202 0.39337 Eigenvalues --- 0.41593 0.42276 0.45846 0.46794 0.47281 Eigenvalues --- 0.489181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.51161422D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93710 0.06791 0.00234 -0.00735 Iteration 1 RMS(Cart)= 0.00028560 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69171 0.00003 -0.00001 0.00008 0.00007 2.69178 R2 2.07622 0.00001 -0.00001 0.00002 0.00002 2.07623 R3 2.07679 -0.00001 -0.00001 -0.00002 -0.00003 2.07676 R4 2.06478 0.00000 -0.00001 0.00001 0.00000 2.06478 R5 2.61068 -0.00005 0.00003 -0.00015 -0.00012 2.61056 R6 2.64208 -0.00003 0.00000 -0.00006 -0.00006 2.64202 R7 2.63938 0.00002 -0.00001 0.00006 0.00005 2.63943 R8 2.63661 0.00001 -0.00001 0.00004 0.00003 2.63664 R9 2.05297 0.00000 0.00000 0.00000 0.00000 2.05296 R10 2.64011 -0.00002 0.00000 -0.00004 -0.00004 2.64007 R11 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05401 R12 2.63880 0.00002 -0.00001 0.00006 0.00005 2.63884 R13 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05311 R14 2.63802 -0.00002 0.00001 -0.00005 -0.00005 2.63798 R15 2.05399 0.00000 0.00000 -0.00001 -0.00001 2.05398 R16 2.05226 0.00000 -0.00001 0.00000 -0.00001 2.05225 A1 1.94921 0.00005 0.00011 0.00013 0.00024 1.94946 A2 1.94217 -0.00002 -0.00004 -0.00008 -0.00012 1.94204 A3 1.85920 -0.00001 -0.00005 -0.00004 -0.00008 1.85911 A4 1.89710 0.00001 0.00000 0.00013 0.00012 1.89722 A5 1.90633 -0.00001 0.00000 -0.00006 -0.00005 1.90627 A6 1.90916 -0.00001 -0.00003 -0.00009 -0.00012 1.90904 A7 1.99995 0.00003 -0.00002 0.00015 0.00013 2.00008 A8 2.10138 0.00000 -0.00003 0.00005 0.00002 2.10140 A9 2.08057 0.00001 0.00002 0.00000 0.00002 2.08059 A10 2.10036 0.00000 0.00001 -0.00005 -0.00004 2.10032 A11 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A12 2.08206 0.00001 0.00001 0.00006 0.00007 2.08213 A13 2.11293 -0.00001 -0.00001 -0.00008 -0.00009 2.11284 A14 2.09992 0.00000 0.00000 0.00003 0.00003 2.09994 A15 2.08789 -0.00001 0.00001 -0.00005 -0.00004 2.08785 A16 2.09535 0.00000 0.00000 0.00002 0.00001 2.09537 A17 2.08975 -0.00001 0.00000 -0.00004 -0.00004 2.08972 A18 2.09645 0.00001 -0.00001 0.00007 0.00006 2.09651 A19 2.09696 0.00000 0.00000 -0.00003 -0.00003 2.09694 A20 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A21 2.09581 -0.00001 0.00000 -0.00007 -0.00006 2.09574 A22 2.08773 0.00001 -0.00001 0.00007 0.00006 2.08779 A23 2.08860 0.00000 -0.00001 0.00004 0.00003 2.08863 A24 2.07592 -0.00001 0.00001 -0.00008 -0.00007 2.07585 A25 2.11859 0.00001 0.00000 0.00004 0.00004 2.11863 D1 -1.04340 -0.00001 0.00017 0.00033 0.00050 -1.04291 D2 1.08012 0.00002 0.00021 0.00052 0.00074 1.08086 D3 -3.12349 -0.00001 0.00013 0.00034 0.00048 -3.12301 D4 1.39626 -0.00037 0.00000 0.00000 0.00000 1.39626 D5 -1.79007 -0.00026 -0.00011 0.00004 -0.00007 -1.79014 D6 3.10105 0.00006 -0.00011 -0.00004 -0.00015 3.10090 D7 -0.02369 0.00007 -0.00006 -0.00013 -0.00019 -0.02388 D8 0.00471 -0.00006 0.00000 -0.00008 -0.00008 0.00463 D9 -3.12003 -0.00005 0.00005 -0.00017 -0.00012 -3.12015 D10 -3.09752 -0.00005 0.00019 0.00003 0.00022 -3.09731 D11 0.03110 -0.00007 0.00030 -0.00026 0.00004 0.03114 D12 -0.00065 0.00006 0.00007 0.00007 0.00015 -0.00050 D13 3.12798 0.00005 0.00019 -0.00022 -0.00003 3.12795 D14 -0.00319 0.00002 -0.00001 0.00013 0.00012 -0.00307 D15 -3.13630 0.00002 -0.00004 0.00027 0.00024 -3.13606 D16 3.12125 0.00002 -0.00006 0.00022 0.00016 3.12141 D17 -0.01186 0.00001 -0.00009 0.00037 0.00028 -0.01158 D18 -0.00239 0.00000 -0.00005 -0.00016 -0.00022 -0.00260 D19 -3.13704 0.00000 0.00002 -0.00008 -0.00006 -3.13709 D20 3.13068 0.00001 -0.00003 -0.00031 -0.00034 3.13034 D21 -0.00396 0.00000 0.00004 -0.00023 -0.00018 -0.00415 D22 0.00650 0.00000 0.00013 0.00015 0.00028 0.00678 D23 -3.13401 -0.00002 -0.00003 -0.00002 -0.00005 -3.13406 D24 3.14114 0.00001 0.00006 0.00007 0.00012 3.14127 D25 0.00064 -0.00001 -0.00010 -0.00011 -0.00021 0.00043 D26 -0.00498 -0.00003 -0.00014 -0.00011 -0.00025 -0.00523 D27 -3.13328 -0.00002 -0.00026 0.00019 -0.00007 -3.13335 D28 3.13553 -0.00001 0.00002 0.00007 0.00009 3.13561 D29 0.00723 0.00000 -0.00010 0.00036 0.00027 0.00749 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-3.727596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.396 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.6816 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2779 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.524 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6956 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2246 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.387 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5887 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.4001 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.208 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3418 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6378 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.2932 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.0618 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3164 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.627 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0548 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.734 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1176 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1471 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3009 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0809 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6182 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6678 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.9415 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.3864 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -59.7827 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.8864 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -178.9627 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 80.0 -DE/DX = -0.0004 ! ! D5 D(1,2,3,8) -102.5635 -DE/DX = -0.0003 ! ! D6 D(2,3,4,5) 177.6773 -DE/DX = 0.0001 ! ! D7 D(2,3,4,13) -1.3572 -DE/DX = 0.0001 ! ! D8 D(8,3,4,5) 0.2701 -DE/DX = -0.0001 ! ! D9 D(8,3,4,13) -178.7645 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -177.475 -DE/DX = -0.0001 ! ! D11 D(2,3,8,9) 1.782 -DE/DX = -0.0001 ! ! D12 D(4,3,8,7) -0.037 -DE/DX = 0.0001 ! ! D13 D(4,3,8,9) 179.22 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1826 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.6966 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 178.8344 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.6795 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.1368 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.7389 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.375 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.2271 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3722 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.5653 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9742 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0367 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.2854 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.5238 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.6524 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04489435 RMS(Int)= 0.01339914 Iteration 2 RMS(Cart)= 0.00138973 RMS(Int)= 0.01335366 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.01335366 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01335366 Iteration 1 RMS(Cart)= 0.01835141 RMS(Int)= 0.00547539 Iteration 2 RMS(Cart)= 0.00751580 RMS(Int)= 0.00610074 Iteration 3 RMS(Cart)= 0.00307867 RMS(Int)= 0.00666181 Iteration 4 RMS(Cart)= 0.00126140 RMS(Int)= 0.00692960 Iteration 5 RMS(Cart)= 0.00051689 RMS(Int)= 0.00704482 Iteration 6 RMS(Cart)= 0.00021182 RMS(Int)= 0.00709290 Iteration 7 RMS(Cart)= 0.00008680 RMS(Int)= 0.00711274 Iteration 8 RMS(Cart)= 0.00003557 RMS(Int)= 0.00712090 Iteration 9 RMS(Cart)= 0.00001458 RMS(Int)= 0.00712425 Iteration 10 RMS(Cart)= 0.00000597 RMS(Int)= 0.00712562 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00712618 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00712641 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00712651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239876 0.300221 0.352659 2 8 0 0.447305 -0.815796 0.911791 3 6 0 1.463377 -0.485059 1.787425 4 6 0 1.168155 0.063412 3.039094 5 6 0 2.206598 0.378030 3.916253 6 6 0 3.535081 0.155130 3.545239 7 6 0 3.822651 -0.382565 2.288825 8 6 0 2.789653 -0.695467 1.403513 9 1 0 2.992612 -1.115815 0.422910 10 1 0 4.854191 -0.557572 1.994261 11 1 0 4.341071 0.398857 4.231825 12 1 0 1.976721 0.793785 4.893929 13 1 0 0.130313 0.219998 3.319657 14 1 0 -0.706127 0.921703 1.130309 15 1 0 0.438016 0.929276 -0.242034 16 1 0 -1.018320 -0.108138 -0.296407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424899 0.000000 3 C 2.361416 1.381493 0.000000 4 C 3.042295 2.412063 1.398089 0.000000 5 C 4.323250 3.680641 2.414375 1.395262 0.000000 6 C 4.946101 4.172781 2.791363 2.422175 1.397212 7 C 4.551819 3.671086 2.414142 2.794306 2.416331 8 C 3.357638 2.396427 1.396663 2.424928 2.793959 9 H 3.529741 2.609139 2.144368 3.400535 3.879798 10 H 5.420348 4.545224 3.397890 3.881257 3.402815 11 H 6.003559 5.259222 3.877824 3.406248 2.157775 12 H 5.077404 4.559308 3.398431 2.151194 1.086990 13 H 2.991079 2.640297 2.149861 1.086440 2.166070 14 H 1.099259 2.096916 2.667869 2.809458 4.067066 15 H 1.099504 2.092051 2.677762 3.471113 4.552264 16 H 1.092712 2.026963 3.262398 3.991950 5.327566 6 7 8 9 10 6 C 0.000000 7 C 1.396563 0.000000 8 C 2.422017 1.395984 0.000000 9 H 3.414456 2.169852 1.086033 0.000000 10 H 2.157204 1.086954 2.151817 2.499250 0.000000 11 H 1.086473 2.157459 3.406434 4.315137 2.486914 12 H 2.157622 3.402621 3.880945 4.966752 4.302799 13 H 3.412849 3.880600 3.403200 4.285825 4.967526 14 H 4.940380 4.853154 3.861393 4.281654 5.818230 15 H 4.953236 4.425147 3.298153 3.339238 5.168591 16 H 5.963305 5.494883 4.211334 4.197666 6.319456 11 12 13 14 15 11 H 0.000000 12 H 2.486866 0.000000 13 H 4.312136 2.493348 0.000000 14 H 5.947013 4.623728 2.446480 0.000000 15 H 5.960755 5.363216 3.644640 1.786742 0.000000 16 H 7.034557 6.059977 3.808274 1.787053 1.788882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8054474 1.5573312 1.2541317 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1569783256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766541576 A.U. after 12 cycles Convg = 0.6281D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577243 0.000126620 0.000610390 2 8 0.001667244 -0.001012535 -0.000781583 3 6 -0.001383046 0.004785728 -0.001585962 4 6 0.000868863 -0.001199232 0.001163094 5 6 -0.000221825 -0.000079947 -0.000080450 6 6 0.000170050 0.000189931 -0.000086123 7 6 -0.000286755 -0.000339868 0.000481057 8 6 -0.000320435 -0.001976107 0.000249818 9 1 -0.000109562 0.000151676 0.000012229 10 1 -0.000052092 0.000083959 -0.000044749 11 1 -0.000025127 0.000004242 -0.000004837 12 1 0.000029441 0.000014207 -0.000024472 13 1 0.000263619 -0.000050086 0.000485670 14 1 0.000016328 -0.000264603 -0.000897291 15 1 -0.000041505 -0.000418297 0.000334933 16 1 0.000002044 -0.000015687 0.000168276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785728 RMS 0.000937622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002654882 RMS 0.000619637 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 12 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00436 0.01785 0.01928 0.01957 0.02225 Eigenvalues --- 0.02298 0.02325 0.02454 0.02623 0.02730 Eigenvalues --- 0.10078 0.10780 0.13926 0.14139 0.15024 Eigenvalues --- 0.15678 0.15951 0.16012 0.17541 0.19387 Eigenvalues --- 0.20582 0.20673 0.22038 0.23195 0.23928 Eigenvalues --- 0.33482 0.34028 0.34455 0.35038 0.35207 Eigenvalues --- 0.35271 0.35406 0.35883 0.36201 0.39331 Eigenvalues --- 0.41593 0.42277 0.45845 0.46794 0.47280 Eigenvalues --- 0.489221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-8.79362714D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.01975 1.01975 Iteration 1 RMS(Cart)= 0.07670393 RMS(Int)= 0.02087922 Iteration 2 RMS(Cart)= 0.00430630 RMS(Int)= 0.02060728 Iteration 3 RMS(Cart)= 0.00002046 RMS(Int)= 0.02060727 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.02060727 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.02060727 Iteration 1 RMS(Cart)= 0.04011106 RMS(Int)= 0.01192998 Iteration 2 RMS(Cart)= 0.01651105 RMS(Int)= 0.01328641 Iteration 3 RMS(Cart)= 0.00676180 RMS(Int)= 0.01450861 Iteration 4 RMS(Cart)= 0.00276940 RMS(Int)= 0.01509229 Iteration 5 RMS(Cart)= 0.00113443 RMS(Int)= 0.01534342 Iteration 6 RMS(Cart)= 0.00046474 RMS(Int)= 0.01544819 Iteration 7 RMS(Cart)= 0.00019039 RMS(Int)= 0.01549143 Iteration 8 RMS(Cart)= 0.00007800 RMS(Int)= 0.01550919 Iteration 9 RMS(Cart)= 0.00003196 RMS(Int)= 0.01551648 Iteration 10 RMS(Cart)= 0.00001309 RMS(Int)= 0.01551946 Iteration 11 RMS(Cart)= 0.00000536 RMS(Int)= 0.01552069 Iteration 12 RMS(Cart)= 0.00000220 RMS(Int)= 0.01552119 Iteration 13 RMS(Cart)= 0.00000090 RMS(Int)= 0.01552139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69267 -0.00024 -0.00122 0.00032 0.00337 2.69604 R2 2.07730 -0.00079 -0.00121 0.00017 0.00395 2.08124 R3 2.07776 -0.00045 -0.00122 0.00023 0.00369 2.08145 R4 2.06493 -0.00010 -0.00023 0.00009 0.00049 2.06542 R5 2.61064 -0.00005 0.00047 -0.00050 0.00033 2.61098 R6 2.64200 0.00088 -0.00009 0.00007 0.00044 2.64245 R7 2.63931 -0.00029 -0.00003 0.00014 0.00029 2.63960 R8 2.63666 -0.00019 -0.00009 0.00008 -0.00011 2.63656 R9 2.05307 -0.00013 -0.00017 0.00006 0.00040 2.05347 R10 2.64035 -0.00018 -0.00036 0.00007 0.00031 2.64066 R11 2.05411 -0.00002 -0.00011 0.00001 0.00040 2.05452 R12 2.63912 -0.00025 -0.00047 0.00020 0.00057 2.63970 R13 2.05314 -0.00002 -0.00004 0.00002 0.00011 2.05324 R14 2.63803 0.00003 0.00003 -0.00008 0.00043 2.63846 R15 2.05405 -0.00005 -0.00008 0.00002 0.00021 2.05426 R16 2.05230 -0.00009 -0.00011 0.00006 0.00023 2.05254 A1 1.94955 0.00082 0.00106 -0.00127 0.00025 1.94980 A2 1.94229 -0.00054 -0.00059 0.00040 0.00095 1.94324 A3 1.85871 -0.00017 -0.00013 0.00058 -0.00142 1.85729 A4 1.89724 0.00000 -0.00020 0.00017 0.00008 1.89732 A5 1.90639 -0.00029 0.00010 -0.00016 0.00045 1.90684 A6 1.90896 0.00017 -0.00024 0.00031 -0.00035 1.90861 A7 1.99974 0.00200 -0.00034 0.00045 -0.00148 1.99826 A8 2.10141 0.00265 -0.00113 0.00086 -0.00047 2.10095 A9 2.08074 -0.00215 0.00081 -0.00073 0.00046 2.08120 A10 2.10100 -0.00049 -0.00049 -0.00013 -0.00097 2.10004 A11 2.08763 0.00017 0.00042 0.00002 0.00003 2.08766 A12 2.08226 0.00042 -0.00039 0.00017 0.00070 2.08296 A13 2.11312 -0.00060 -0.00001 -0.00016 -0.00062 2.11250 A14 2.09988 0.00007 -0.00006 0.00009 0.00023 2.10011 A15 2.08782 -0.00001 0.00018 -0.00014 -0.00016 2.08767 A16 2.09547 -0.00007 -0.00014 0.00004 -0.00006 2.09541 A17 2.08989 -0.00016 -0.00002 -0.00012 -0.00060 2.08929 A18 2.09643 0.00007 -0.00011 0.00018 -0.00325 2.09318 A19 2.09687 0.00009 0.00010 -0.00005 0.00192 2.09878 A20 2.09956 0.00025 0.00007 0.00001 -0.00014 2.09942 A21 2.09579 -0.00009 0.00008 -0.00013 0.00064 2.09643 A22 2.08783 -0.00016 -0.00014 0.00012 -0.00215 2.08568 A23 2.08817 0.00016 0.00028 0.00014 -0.00014 2.08803 A24 2.07598 -0.00019 0.00024 -0.00032 0.00049 2.07647 A25 2.11892 0.00002 -0.00047 0.00017 -0.00025 2.11867 D1 -1.04296 -0.00012 0.00080 -0.00053 0.00002 -1.04294 D2 1.08108 0.00007 0.00087 -0.00093 0.00098 1.08205 D3 -3.12301 -0.00012 0.00017 0.00002 0.00022 -3.12279 D4 1.22173 0.00060 0.17798 0.00000 0.00000 1.22173 D5 -1.91131 -0.00098 0.12490 -0.00008 0.03940 -1.87191 D6 3.12962 -0.00082 -0.02870 0.00011 0.01311 -3.14045 D7 0.00819 -0.00084 -0.03008 -0.00188 -0.02000 -0.01181 D8 -0.02062 0.00077 0.02497 0.00018 -0.02671 -0.04733 D9 3.14113 0.00075 -6.38371 -0.00180 -0.05982 3.08131 D10 -3.12543 0.00090 0.02897 -0.00097 0.00274 -3.12269 D11 -0.00045 0.00101 0.03285 -0.00144 0.02532 0.02487 D12 0.02471 -0.00070 -0.02412 -0.00105 0.04212 0.06683 D13 -3.13350 -0.00059 6.38706 -0.00152 0.06470 -3.06880 D14 0.00699 -0.00032 -0.00983 -0.00016 -0.00802 -0.00103 D15 -3.12932 -0.00022 -0.00706 0.00034 -0.01567 3.13819 D16 3.12807 -0.00029 -0.00843 0.00187 0.02568 -3.12944 D17 -0.00825 -0.00019 -0.00565 0.00236 0.01802 0.00977 D18 0.00239 -0.00019 -0.00599 0.00099 0.02703 0.02942 D19 -3.13877 0.00005 0.00202 -0.00034 -0.03998 3.10444 D20 3.13869 -0.00029 -0.00877 0.00050 0.03471 -3.10978 D21 -0.00247 -0.00006 -0.00077 -0.00084 -0.03229 -0.03476 D22 0.00173 0.00026 0.00686 -0.00187 -0.01146 -0.00973 D23 3.14084 0.00021 -6.39884 -0.00016 -0.07106 3.06979 D24 -3.14030 0.00003 6.40614 -0.00053 0.05576 -3.08453 D25 -0.00119 -0.00003 0.00044 0.00118 -0.00383 -0.00502 D26 -0.01521 0.00017 0.00812 0.00189 -0.02294 -0.03814 D27 -3.13977 0.00006 0.00413 0.00239 -0.04608 3.09734 D28 3.12886 0.00022 0.00653 0.00019 0.03629 -3.11804 D29 0.00430 0.00012 0.00254 0.00068 0.01315 0.01745 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.079858 0.001800 NO RMS Displacement 0.021173 0.001200 NO Predicted change in Energy=-5.614571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229367 0.296078 0.354642 2 8 0 0.437229 -0.830096 0.922804 3 6 0 1.455509 -0.510337 1.800229 4 6 0 1.164037 0.050696 3.047464 5 6 0 2.204766 0.368721 3.920585 6 6 0 3.531608 0.128054 3.554205 7 6 0 3.816495 -0.400966 2.293168 8 6 0 2.781694 -0.699955 1.404796 9 1 0 2.984390 -1.073556 0.405261 10 1 0 4.848277 -0.528422 1.975531 11 1 0 4.338812 0.409984 4.224641 12 1 0 1.978335 0.807870 4.889031 13 1 0 0.128837 0.243251 3.315966 14 1 0 -0.688510 0.931009 1.128603 15 1 0 0.461651 0.911385 -0.242932 16 1 0 -1.012342 -0.103718 -0.294742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426684 0.000000 3 C 2.361956 1.381670 0.000000 4 C 3.041887 2.412099 1.398324 0.000000 5 C 4.318129 3.680766 2.414548 1.395205 0.000000 6 C 4.940685 4.173427 2.791802 2.422428 1.397378 7 C 4.540127 3.671714 2.414375 2.794368 2.416314 8 C 3.340868 2.397033 1.396814 2.424592 2.793584 9 H 3.493808 2.610584 2.144907 3.399833 3.878850 10 H 5.393473 4.544951 3.397342 3.880469 3.402389 11 H 5.988166 5.259493 3.877912 3.405000 2.155993 12 H 5.069178 4.559484 3.398782 2.151224 1.087203 13 H 2.983378 2.640909 2.150678 1.086652 2.165823 14 H 1.101347 2.100269 2.669340 2.808720 4.059850 15 H 1.101455 2.095780 2.680215 3.472872 4.546186 16 H 1.092971 2.027635 3.262596 3.991342 5.323717 6 7 8 9 10 6 C 0.000000 7 C 1.396867 0.000000 8 C 2.422380 1.396213 0.000000 9 H 3.414551 2.170016 1.086155 0.000000 10 H 2.157960 1.087066 2.150796 2.497397 0.000000 11 H 1.086530 2.158945 3.407067 4.315439 2.489710 12 H 2.157908 3.402737 3.880569 4.965491 4.302409 13 H 3.413045 3.880716 3.402920 4.284900 4.966423 14 H 4.933323 4.839983 3.844300 4.246375 5.788198 15 H 4.945350 4.405570 3.270171 3.274806 5.122217 16 H 5.959496 5.486648 4.199838 4.171865 6.299315 11 12 13 14 15 11 H 0.000000 12 H 2.484266 0.000000 13 H 4.310149 2.492784 0.000000 14 H 5.927131 4.611729 2.434261 0.000000 15 H 5.936580 5.352391 3.636334 1.790074 0.000000 16 H 7.023073 6.053647 3.802616 1.789256 1.790468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7958609 1.5597724 1.2570989 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1894872256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.765974119 A.U. after 11 cycles Convg = 0.7960D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299183 0.000442812 0.000914567 2 8 0.001187913 -0.000072992 -0.001121133 3 6 -0.001204922 0.007392260 -0.002466922 4 6 0.000782647 -0.001102269 0.001007865 5 6 -0.000285219 -0.001163020 0.000434454 6 6 0.000026142 0.003088608 -0.001310320 7 6 -0.000137288 0.002681596 -0.000815612 8 6 -0.000360282 -0.003042973 0.000956571 9 1 -0.000164955 -0.001280290 0.000625452 10 1 -0.000056349 -0.001473189 0.000761666 11 1 0.000130206 -0.001773916 0.000512105 12 1 0.000072082 -0.000252809 -0.000054760 13 1 0.000295593 -0.001332402 0.000947692 14 1 0.000626918 -0.001086918 -0.001814508 15 1 -0.000703817 -0.001174998 0.001132077 16 1 0.000090513 0.000150502 0.000290806 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392260 RMS 0.001575139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002691267 RMS 0.000974720 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 12 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.67D-04 DEPred=-5.61D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.77D-01 DXMaxT set to 9.28D-02 ITU= -1 0 Eigenvalues --- 0.00436 0.01779 0.01925 0.01958 0.02225 Eigenvalues --- 0.02285 0.02346 0.02512 0.02613 0.02758 Eigenvalues --- 0.10068 0.10782 0.13922 0.14122 0.15019 Eigenvalues --- 0.15681 0.15932 0.15989 0.17538 0.19383 Eigenvalues --- 0.20561 0.20661 0.22031 0.23179 0.23934 Eigenvalues --- 0.33499 0.34021 0.34446 0.35039 0.35206 Eigenvalues --- 0.35271 0.35408 0.35872 0.36213 0.39302 Eigenvalues --- 0.41566 0.42266 0.45839 0.46793 0.47261 Eigenvalues --- 0.489211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.78934825D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.23344 1.23344 Iteration 1 RMS(Cart)= 0.04490582 RMS(Int)= 0.00119666 Iteration 2 RMS(Cart)= 0.00169360 RMS(Int)= 0.00031072 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00031072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031072 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000530 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69604 -0.00139 -0.00416 0.00000 -0.00416 2.69188 R2 2.08124 -0.00216 -0.00487 -0.00126 -0.00612 2.07512 R3 2.08145 -0.00171 -0.00455 -0.00083 -0.00537 2.07607 R4 2.06542 -0.00029 -0.00060 -0.00036 -0.00096 2.06445 R5 2.61098 0.00012 -0.00041 -0.00242 -0.00284 2.60814 R6 2.64245 0.00067 -0.00055 0.00182 0.00139 2.64384 R7 2.63960 -0.00035 -0.00035 0.00016 -0.00010 2.63949 R8 2.63656 -0.00013 0.00013 -0.00076 -0.00060 2.63596 R9 2.05347 -0.00028 -0.00049 -0.00007 -0.00056 2.05291 R10 2.64066 -0.00020 -0.00039 0.00000 -0.00048 2.64018 R11 2.05452 -0.00017 -0.00050 0.00003 -0.00046 2.05405 R12 2.63970 -0.00054 -0.00071 -0.00058 -0.00141 2.63829 R13 2.05324 -0.00005 -0.00013 -0.00012 -0.00025 2.05299 R14 2.63846 -0.00012 -0.00053 -0.00018 -0.00074 2.63772 R15 2.05426 -0.00010 -0.00026 0.00006 -0.00020 2.05406 R16 2.05254 -0.00017 -0.00029 -0.00031 -0.00059 2.05195 A1 1.94980 0.00072 -0.00031 0.00581 0.00550 1.95530 A2 1.94324 -0.00081 -0.00117 -0.00265 -0.00382 1.93942 A3 1.85729 0.00008 0.00175 -0.00205 -0.00030 1.85699 A4 1.89732 0.00004 -0.00010 0.00064 0.00054 1.89786 A5 1.90684 -0.00030 -0.00056 -0.00265 -0.00321 1.90364 A6 1.90861 0.00027 0.00043 0.00076 0.00119 1.90980 A7 1.99826 0.00239 0.00182 0.01193 0.01375 2.01201 A8 2.10095 0.00269 0.00057 0.01424 0.01343 2.11437 A9 2.08120 -0.00217 -0.00057 -0.01026 -0.01214 2.06907 A10 2.10004 -0.00041 0.00119 -0.00173 -0.00158 2.09846 A11 2.08766 0.00008 -0.00003 0.00031 0.00047 2.08813 A12 2.08296 0.00041 -0.00086 0.00500 0.00413 2.08709 A13 2.11250 -0.00049 0.00077 -0.00543 -0.00467 2.10783 A14 2.10011 0.00004 -0.00028 0.00158 0.00119 2.10131 A15 2.08767 0.00004 0.00019 -0.00120 -0.00098 2.08668 A16 2.09541 -0.00008 0.00008 -0.00037 -0.00027 2.09513 A17 2.08929 -0.00004 0.00074 -0.00146 -0.00090 2.08839 A18 2.09318 0.00040 0.00400 -0.00025 0.00391 2.09708 A19 2.09878 -0.00025 -0.00236 0.00113 -0.00109 2.09770 A20 2.09942 0.00019 0.00018 0.00054 0.00068 2.10010 A21 2.09643 -0.00019 -0.00079 0.00000 -0.00058 2.09586 A22 2.08568 0.00008 0.00265 -0.00132 0.00155 2.08722 A23 2.08803 0.00024 0.00017 0.00163 0.00190 2.08993 A24 2.07647 -0.00022 -0.00060 -0.00227 -0.00285 2.07362 A25 2.11867 -0.00002 0.00030 0.00058 0.00092 2.11959 D1 -1.04294 -0.00004 -0.00003 -0.00996 -0.00999 -1.05292 D2 1.08205 -0.00006 -0.00120 -0.00693 -0.00813 1.07392 D3 -3.12279 -0.00013 -0.00027 -0.00873 -0.00899 -3.13178 D4 1.22173 0.00120 0.00000 0.00000 0.00000 1.22173 D5 -1.87191 -0.00153 -0.04860 -0.05375 -0.10245 -1.97435 D6 -3.14045 -0.00134 -0.01617 -0.03032 -0.04715 3.09558 D7 -0.01181 -0.00059 0.02466 -0.04079 -0.01657 -0.02838 D8 -0.04733 0.00138 0.03295 0.02378 0.05672 0.00940 D9 3.08131 0.00212 0.07378 0.01331 0.08730 -3.11457 D10 -3.12269 0.00104 -0.00339 0.03707 0.03298 -3.08971 D11 0.02487 0.00064 -0.03123 0.04815 0.01634 0.04121 D12 0.06683 -0.00178 -0.05196 -0.01710 -0.06893 -0.00210 D13 -3.06880 -0.00218 -0.07980 -0.00602 -0.08557 3.12882 D14 -0.00103 -0.00004 0.00989 -0.01604 -0.00629 -0.00732 D15 3.13819 0.00031 0.01933 -0.01118 0.00812 -3.13688 D16 -3.12944 -0.00081 -0.03167 -0.00547 -0.03731 3.11643 D17 0.00977 -0.00046 -0.02223 -0.00061 -0.02290 -0.01313 D18 0.02942 -0.00086 -0.03334 0.00179 -0.03146 -0.00204 D19 3.10444 0.00106 0.04931 -0.00818 0.04119 -3.13755 D20 -3.10978 -0.00121 -0.04282 -0.00309 -0.04594 3.12746 D21 -0.03476 0.00071 0.03983 -0.01306 0.02671 -0.00805 D22 -0.00973 0.00045 0.01414 0.00495 0.01915 0.00942 D23 3.06979 0.00198 0.08764 -0.00973 0.07788 -3.13552 D24 -3.08453 -0.00151 -0.06878 0.01500 -0.05373 -3.13826 D25 -0.00502 0.00003 0.00473 0.00032 0.00501 -0.00001 D26 -0.03814 0.00085 0.02829 0.00263 0.03079 -0.00735 D27 3.09734 0.00126 0.05684 -0.00874 0.04786 -3.13798 D28 -3.11804 -0.00067 -0.04476 0.01717 -0.02758 3.13757 D29 0.01745 -0.00026 -0.01622 0.00580 -0.01050 0.00694 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.142733 0.001800 NO RMS Displacement 0.044533 0.001200 NO Predicted change in Energy=-7.674991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263305 0.293154 0.341370 2 8 0 0.468011 -0.794959 0.898445 3 6 0 1.473072 -0.441802 1.775941 4 6 0 1.179472 0.087008 3.037500 5 6 0 2.218104 0.381743 3.920728 6 6 0 3.545511 0.143776 3.555599 7 6 0 3.830516 -0.394595 2.299379 8 6 0 2.797934 -0.684293 1.405979 9 1 0 2.998656 -1.106333 0.425853 10 1 0 4.860361 -0.587810 2.010297 11 1 0 4.351150 0.371292 4.248016 12 1 0 1.988221 0.788411 4.902182 13 1 0 0.143947 0.247823 3.323838 14 1 0 -0.764041 0.891460 1.114113 15 1 0 0.391997 0.951477 -0.245263 16 1 0 -1.018184 -0.146352 -0.314726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424480 0.000000 3 C 2.369210 1.380169 0.000000 4 C 3.064835 2.420661 1.399061 0.000000 5 C 4.356264 3.685328 2.415245 1.394889 0.000000 6 C 4.986046 4.172852 2.793759 2.422764 1.397125 7 C 4.589789 3.664608 2.415318 2.793707 2.414818 8 C 3.385259 2.387128 1.396759 2.424084 2.792239 9 H 3.550505 2.593156 2.142836 3.399146 3.877858 10 H 5.460162 4.535622 3.398525 3.880653 3.401662 11 H 6.046584 5.259138 3.880156 3.406714 2.158034 12 H 5.110347 4.565962 3.398851 2.150135 1.086958 13 H 3.010485 2.659877 2.153634 1.086354 2.162484 14 H 1.098106 2.099636 2.687057 2.850228 4.126752 15 H 1.098611 2.088990 2.682389 3.484817 4.584184 16 H 1.092461 2.025155 3.265660 4.015168 5.356446 6 7 8 9 10 6 C 0.000000 7 C 1.396123 0.000000 8 C 2.421866 1.395820 0.000000 9 H 3.414255 2.169946 1.085843 0.000000 10 H 2.156852 1.086960 2.151305 2.499055 0.000000 11 H 1.086397 2.157505 3.406451 4.315269 2.487279 12 H 2.157311 3.401196 3.879166 4.964731 4.301880 13 H 3.411037 3.879821 3.404508 4.287356 4.966713 14 H 5.009204 4.916172 3.905874 4.315410 5.884325 15 H 5.004356 4.484476 3.345277 3.388163 5.236720 16 H 5.990902 5.514079 4.220541 4.195834 6.337027 11 12 13 14 15 11 H 0.000000 12 H 2.487037 0.000000 13 H 4.309281 2.486916 0.000000 14 H 6.021387 4.683485 2.474186 0.000000 15 H 6.016731 5.391726 3.646250 1.785477 0.000000 16 H 7.065148 6.093306 3.839931 1.784159 1.788481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8523259 1.5452270 1.2425602 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8260010916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766736550 A.U. after 12 cycles Convg = 0.4311D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115397 -0.000137095 0.000464373 2 8 0.000369108 0.000363146 -0.000701572 3 6 -0.000210117 -0.000678583 0.000606627 4 6 -0.000133435 0.000372662 -0.000426091 5 6 0.000141554 -0.000020805 0.000080442 6 6 -0.000046892 0.000064976 0.000086970 7 6 0.000031785 0.000060795 -0.000108139 8 6 0.000036924 -0.000087698 -0.000012691 9 1 -0.000003238 0.000014221 -0.000008266 10 1 -0.000026596 -0.000012476 0.000002376 11 1 -0.000007923 -0.000034900 0.000039522 12 1 -0.000005867 0.000053130 -0.000016500 13 1 0.000012585 0.000019461 -0.000002066 14 1 -0.000018510 -0.000028802 0.000089323 15 1 0.000011786 0.000057432 -0.000066346 16 1 -0.000035767 -0.000005465 -0.000027962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701572 RMS 0.000219479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000784740 RMS 0.000133634 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 12 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.62D-04 DEPred=-7.67D-04 R= 9.93D-01 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.5601D-01 7.3019D-01 Trust test= 9.93D-01 RLast= 2.43D-01 DXMaxT set to 1.56D-01 ITU= 1 -1 0 Eigenvalues --- 0.00436 0.01772 0.01925 0.01955 0.02230 Eigenvalues --- 0.02275 0.02362 0.02515 0.02607 0.02757 Eigenvalues --- 0.10062 0.10780 0.13925 0.14131 0.15035 Eigenvalues --- 0.15670 0.15949 0.16012 0.17643 0.19400 Eigenvalues --- 0.20572 0.20803 0.22041 0.23133 0.24061 Eigenvalues --- 0.33499 0.34027 0.34474 0.35040 0.35206 Eigenvalues --- 0.35271 0.35410 0.35901 0.36218 0.39318 Eigenvalues --- 0.41562 0.42270 0.45856 0.46803 0.47260 Eigenvalues --- 0.489971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.49152727D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97942 -0.00630 0.02689 Iteration 1 RMS(Cart)= 0.00102852 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69188 -0.00019 0.00000 -0.00040 -0.00040 2.69148 R2 2.07512 0.00006 0.00002 0.00011 0.00013 2.07525 R3 2.07607 0.00007 0.00001 0.00019 0.00020 2.07628 R4 2.06445 0.00004 0.00001 0.00014 0.00015 2.06460 R5 2.60814 -0.00006 0.00005 0.00007 0.00012 2.60826 R6 2.64384 -0.00015 -0.00004 -0.00041 -0.00045 2.64339 R7 2.63949 0.00003 -0.00001 0.00011 0.00010 2.63959 R8 2.63596 0.00013 0.00002 0.00035 0.00036 2.63632 R9 2.05291 -0.00001 0.00000 -0.00004 -0.00004 2.05287 R10 2.64018 -0.00004 0.00000 -0.00018 -0.00018 2.64001 R11 2.05405 0.00001 0.00000 0.00001 0.00000 2.05406 R12 2.63829 0.00011 0.00001 0.00029 0.00030 2.63859 R13 2.05299 0.00001 0.00000 0.00003 0.00003 2.05303 R14 2.63772 0.00001 0.00000 -0.00004 -0.00003 2.63769 R15 2.05406 -0.00002 0.00000 -0.00008 -0.00008 2.05398 R16 2.05195 0.00000 0.00001 -0.00001 -0.00001 2.05194 A1 1.95530 -0.00013 -0.00012 -0.00056 -0.00068 1.95463 A2 1.93942 0.00009 0.00005 0.00041 0.00047 1.93988 A3 1.85699 0.00002 0.00004 0.00018 0.00022 1.85721 A4 1.89786 0.00004 -0.00001 0.00025 0.00024 1.89810 A5 1.90364 0.00000 0.00005 -0.00020 -0.00014 1.90349 A6 1.90980 -0.00002 -0.00002 -0.00010 -0.00012 1.90968 A7 2.01201 -0.00024 -0.00024 -0.00077 -0.00101 2.01100 A8 2.11437 -0.00007 -0.00026 -0.00003 -0.00029 2.11408 A9 2.06907 0.00002 0.00024 -0.00018 0.00006 2.06913 A10 2.09846 0.00006 0.00006 0.00018 0.00024 2.09870 A11 2.08813 -0.00001 -0.00001 -0.00006 -0.00007 2.08806 A12 2.08709 0.00002 -0.00010 0.00024 0.00014 2.08723 A13 2.10783 -0.00001 0.00011 -0.00016 -0.00005 2.10778 A14 2.10131 0.00000 -0.00003 0.00002 -0.00001 2.10129 A15 2.08668 0.00000 0.00002 -0.00006 -0.00004 2.08665 A16 2.09513 0.00001 0.00001 0.00005 0.00006 2.09519 A17 2.08839 -0.00002 0.00003 -0.00006 -0.00002 2.08837 A18 2.09708 -0.00001 0.00001 -0.00004 -0.00004 2.09705 A19 2.09770 0.00003 -0.00003 0.00009 0.00006 2.09775 A20 2.10010 0.00000 -0.00001 0.00003 0.00001 2.10011 A21 2.09586 0.00001 -0.00001 0.00000 -0.00001 2.09585 A22 2.08722 -0.00001 0.00003 -0.00003 0.00000 2.08722 A23 2.08993 -0.00003 -0.00004 -0.00011 -0.00015 2.08978 A24 2.07362 0.00001 0.00005 -0.00009 -0.00004 2.07358 A25 2.11959 0.00002 -0.00001 0.00021 0.00020 2.11979 D1 -1.05292 -0.00002 0.00020 0.00024 0.00044 -1.05248 D2 1.07392 0.00000 0.00014 0.00047 0.00061 1.07453 D3 -3.13178 0.00003 0.00018 0.00068 0.00086 -3.13092 D4 1.22173 -0.00078 0.00000 0.00000 0.00000 1.22173 D5 -1.97435 -0.00054 0.00105 -0.00080 0.00025 -1.97410 D6 3.09558 0.00015 0.00062 0.00027 0.00089 3.09648 D7 -0.02838 0.00014 0.00088 -0.00123 -0.00035 -0.02872 D8 0.00940 -0.00010 -0.00045 0.00109 0.00064 0.01004 D9 -3.11457 -0.00011 -0.00019 -0.00041 -0.00060 -3.11516 D10 -3.08971 -0.00014 -0.00075 -0.00013 -0.00088 -3.09059 D11 0.04121 -0.00014 -0.00102 0.00098 -0.00003 0.04117 D12 -0.00210 0.00010 0.00029 -0.00093 -0.00065 -0.00274 D13 3.12882 0.00010 0.00002 0.00018 0.00020 3.12902 D14 -0.00732 0.00004 0.00035 -0.00096 -0.00061 -0.00793 D15 -3.13688 0.00000 0.00025 -0.00165 -0.00139 -3.13827 D16 3.11643 0.00005 0.00008 0.00056 0.00064 3.11707 D17 -0.01313 0.00001 -0.00001 -0.00013 -0.00014 -0.01327 D18 -0.00204 0.00003 -0.00008 0.00067 0.00059 -0.00145 D19 -3.13755 0.00001 0.00023 0.00085 0.00108 -3.13647 D20 3.12746 0.00007 0.00001 0.00136 0.00138 3.12883 D21 -0.00805 0.00005 0.00032 0.00154 0.00186 -0.00619 D22 0.00942 -0.00004 -0.00009 -0.00051 -0.00059 0.00883 D23 -3.13552 -0.00003 0.00031 -0.00004 0.00027 -3.13525 D24 -3.13826 -0.00002 -0.00039 -0.00069 -0.00108 -3.13934 D25 -0.00001 -0.00001 0.00000 -0.00022 -0.00022 -0.00023 D26 -0.00735 -0.00003 -0.00002 0.00064 0.00062 -0.00673 D27 -3.13798 -0.00003 0.00025 -0.00050 -0.00025 -3.13823 D28 3.13757 -0.00003 -0.00041 0.00017 -0.00024 3.13733 D29 0.00694 -0.00004 -0.00014 -0.00097 -0.00110 0.00584 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-5.270335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262461 0.293269 0.342061 2 8 0 0.467858 -0.795680 0.898265 3 6 0 1.472972 -0.442612 1.775836 4 6 0 1.179037 0.086037 3.037122 5 6 0 2.217671 0.381790 3.920307 6 6 0 3.545092 0.144198 3.555342 7 6 0 3.830374 -0.394196 2.299017 8 6 0 2.797917 -0.684864 1.405814 9 1 0 2.998650 -1.106683 0.425598 10 1 0 4.860241 -0.587364 2.010135 11 1 0 4.350558 0.371554 4.248042 12 1 0 1.987599 0.789625 4.901234 13 1 0 0.143501 0.247138 3.323173 14 1 0 -0.762070 0.891295 1.115844 15 1 0 0.392918 0.951487 -0.244805 16 1 0 -1.018437 -0.144995 -0.313738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424268 0.000000 3 C 2.368324 1.380233 0.000000 4 C 3.063366 2.420312 1.398824 0.000000 5 C 4.354622 3.685244 2.415155 1.395080 0.000000 6 C 4.984462 4.172865 2.793684 2.422840 1.397031 7 C 4.588418 3.664670 2.415245 2.793745 2.414860 8 C 3.384410 2.387271 1.396811 2.424092 2.792331 9 H 3.549885 2.593268 2.142854 3.399062 3.877947 10 H 5.458943 4.535711 3.398447 3.880648 3.401645 11 H 6.045060 5.259163 3.880098 3.406815 2.157943 12 H 5.108346 4.565805 3.398730 2.150285 1.086960 13 H 3.008981 2.659485 2.153486 1.086330 2.162610 14 H 1.098174 2.099036 2.685203 2.847393 4.123526 15 H 1.098719 2.089214 2.681981 3.483968 4.582842 16 H 1.092541 2.025195 3.265274 4.013792 5.355094 6 7 8 9 10 6 C 0.000000 7 C 1.396284 0.000000 8 C 2.422001 1.395803 0.000000 9 H 3.414470 2.170046 1.085840 0.000000 10 H 2.156957 1.086919 2.151253 2.499194 0.000000 11 H 1.086415 2.157698 3.406606 4.315543 2.487474 12 H 2.157264 3.401293 3.879265 4.964829 4.301933 13 H 3.411058 3.879850 3.404529 4.287266 4.966699 14 H 5.006092 4.913546 3.904084 4.314090 5.881885 15 H 5.002903 4.483079 3.344580 3.387527 5.235436 16 H 5.989926 5.513579 4.220530 4.196242 6.336792 11 12 13 14 15 11 H 0.000000 12 H 2.486970 0.000000 13 H 4.309313 2.487019 0.000000 14 H 6.018285 4.679764 2.471295 0.000000 15 H 6.015389 5.389891 3.645379 1.785773 0.000000 16 H 7.064188 6.091445 3.838097 1.784187 1.788560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8510741 1.5458002 1.2429911 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8460912509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766737070 A.U. after 7 cycles Convg = 0.8008D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306466 -0.000062882 0.000415950 2 8 0.000495705 0.000331947 -0.000695789 3 6 -0.000186310 -0.000829396 0.000501853 4 6 -0.000005527 0.000537776 -0.000240572 5 6 0.000014899 -0.000019896 0.000015581 6 6 -0.000003415 0.000009037 0.000000118 7 6 -0.000011091 -0.000003257 -0.000000165 8 6 0.000020434 0.000008128 0.000008125 9 1 0.000007876 0.000002451 0.000000826 10 1 0.000002428 -0.000000519 -0.000006573 11 1 -0.000006707 0.000001357 0.000004642 12 1 -0.000007519 0.000001521 0.000001849 13 1 0.000002055 -0.000001817 0.000010184 14 1 -0.000012504 0.000008644 0.000001337 15 1 -0.000003689 0.000011977 -0.000009610 16 1 -0.000000167 0.000004930 -0.000007756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829396 RMS 0.000225234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000760937 RMS 0.000118556 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 12 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.21D-07 DEPred=-5.27D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.48D-03 DXMaxT set to 1.56D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00439 0.01779 0.01921 0.01954 0.02231 Eigenvalues --- 0.02283 0.02385 0.02536 0.02581 0.02753 Eigenvalues --- 0.10041 0.10766 0.14014 0.14136 0.15037 Eigenvalues --- 0.15423 0.15939 0.16007 0.17899 0.19342 Eigenvalues --- 0.20514 0.21208 0.22088 0.23097 0.24301 Eigenvalues --- 0.33484 0.33765 0.34213 0.34994 0.35193 Eigenvalues --- 0.35284 0.35399 0.35739 0.36182 0.39450 Eigenvalues --- 0.41549 0.42408 0.45771 0.46748 0.47233 Eigenvalues --- 0.483481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.84423392D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98826 0.01129 0.00004 0.00041 Iteration 1 RMS(Cart)= 0.00021123 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69148 -0.00002 0.00001 -0.00007 -0.00007 2.69141 R2 2.07525 0.00001 0.00000 0.00004 0.00003 2.07528 R3 2.07628 0.00001 0.00000 0.00001 0.00001 2.07629 R4 2.06460 0.00000 0.00000 0.00001 0.00001 2.06461 R5 2.60826 -0.00001 0.00000 -0.00003 -0.00003 2.60823 R6 2.64339 0.00000 0.00000 0.00001 0.00001 2.64341 R7 2.63959 0.00001 0.00000 0.00004 0.00003 2.63962 R8 2.63632 0.00001 0.00000 0.00004 0.00003 2.63635 R9 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R10 2.64001 0.00000 0.00000 -0.00002 -0.00002 2.63999 R11 2.05406 0.00000 0.00000 0.00001 0.00001 2.05406 R12 2.63859 0.00001 0.00000 0.00001 0.00001 2.63860 R13 2.05303 0.00000 0.00000 -0.00001 -0.00001 2.05302 R14 2.63769 -0.00001 0.00000 -0.00004 -0.00004 2.63765 R15 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R16 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 A1 1.95463 0.00001 0.00001 0.00003 0.00004 1.95466 A2 1.93988 0.00002 0.00000 0.00011 0.00010 1.93998 A3 1.85721 0.00000 0.00000 0.00003 0.00003 1.85724 A4 1.89810 -0.00001 0.00000 -0.00003 -0.00003 1.89807 A5 1.90349 -0.00001 0.00000 -0.00007 -0.00007 1.90343 A6 1.90968 -0.00001 0.00000 -0.00007 -0.00007 1.90961 A7 2.01100 0.00001 0.00001 0.00003 0.00004 2.01104 A8 2.11408 0.00001 0.00000 0.00005 0.00005 2.11413 A9 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06912 A10 2.09870 0.00000 0.00000 -0.00003 -0.00003 2.09866 A11 2.08806 -0.00001 0.00000 0.00000 0.00000 2.08806 A12 2.08723 0.00002 0.00000 0.00008 0.00007 2.08730 A13 2.10778 -0.00001 0.00000 -0.00008 -0.00008 2.10770 A14 2.10129 0.00000 0.00000 0.00001 0.00001 2.10131 A15 2.08665 0.00000 0.00000 -0.00003 -0.00003 2.08662 A16 2.09519 0.00000 0.00000 0.00002 0.00002 2.09521 A17 2.08837 0.00000 0.00000 -0.00001 -0.00001 2.08835 A18 2.09705 0.00000 0.00000 -0.00002 -0.00002 2.09703 A19 2.09775 0.00000 0.00000 0.00003 0.00003 2.09778 A20 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A21 2.09585 0.00001 0.00000 0.00006 0.00006 2.09590 A22 2.08722 -0.00001 0.00000 -0.00006 -0.00006 2.08716 A23 2.08978 0.00000 0.00000 0.00003 0.00003 2.08980 A24 2.07358 0.00000 0.00000 0.00002 0.00003 2.07360 A25 2.11979 -0.00001 0.00000 -0.00005 -0.00005 2.11974 D1 -1.05248 -0.00001 0.00000 -0.00054 -0.00054 -1.05302 D2 1.07453 0.00000 0.00000 -0.00048 -0.00049 1.07404 D3 -3.13092 0.00000 -0.00001 -0.00049 -0.00050 -3.13142 D4 1.22173 -0.00076 0.00000 0.00000 0.00000 1.22173 D5 -1.97410 -0.00053 0.00003 0.00008 0.00010 -1.97400 D6 3.09648 0.00013 0.00001 -0.00005 -0.00005 3.09643 D7 -0.02872 0.00014 0.00002 0.00009 0.00011 -0.02862 D8 0.01004 -0.00011 -0.00002 -0.00013 -0.00016 0.00988 D9 -3.11516 -0.00010 -0.00001 0.00001 0.00000 -3.11516 D10 -3.09059 -0.00012 -0.00001 -0.00007 -0.00007 -3.09066 D11 0.04117 -0.00014 -0.00002 -0.00004 -0.00006 0.04112 D12 -0.00274 0.00011 0.00002 0.00001 0.00003 -0.00271 D13 3.12902 0.00010 0.00001 0.00004 0.00005 3.12907 D14 -0.00793 0.00005 0.00001 0.00022 0.00023 -0.00770 D15 -3.13827 0.00003 0.00002 -0.00004 -0.00002 -3.13829 D16 3.11707 0.00003 0.00000 0.00008 0.00008 3.11715 D17 -0.01327 0.00001 0.00000 -0.00018 -0.00017 -0.01344 D18 -0.00145 0.00002 0.00000 -0.00019 -0.00019 -0.00164 D19 -3.13647 -0.00001 -0.00001 -0.00012 -0.00013 -3.13660 D20 3.12883 0.00004 -0.00001 0.00007 0.00006 3.12890 D21 -0.00619 0.00001 -0.00002 0.00014 0.00012 -0.00606 D22 0.00883 -0.00002 0.00000 0.00007 0.00007 0.00889 D23 -3.13525 -0.00004 -0.00001 0.00005 0.00004 -3.13521 D24 -3.13934 0.00001 0.00001 -0.00001 0.00001 -3.13933 D25 -0.00023 -0.00001 0.00000 -0.00002 -0.00002 -0.00026 D26 -0.00673 -0.00004 -0.00001 0.00002 0.00001 -0.00672 D27 -3.13823 -0.00003 0.00000 -0.00001 0.00000 -3.13823 D28 3.13733 -0.00003 0.00000 0.00004 0.00004 3.13737 D29 0.00584 -0.00001 0.00001 0.00001 0.00003 0.00586 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.148875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3802 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3968 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.9919 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1471 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.4104 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.7532 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.0621 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4168 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.222 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.128 -DE/DX = 0.0 ! ! A9 A(2,3,8) 118.5522 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2465 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.637 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.5893 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.767 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3952 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.556 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0456 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6545 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1521 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1924 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3277 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0833 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5889 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7354 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.8071 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.455 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -60.3027 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.566 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.3887 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 70.0 -DE/DX = -0.0008 ! ! D5 D(1,2,3,8) -113.1077 -DE/DX = -0.0005 ! ! D6 D(2,3,4,5) 177.415 -DE/DX = 0.0001 ! ! D7 D(2,3,4,13) -1.6458 -DE/DX = 0.0001 ! ! D8 D(8,3,4,5) 0.575 -DE/DX = -0.0001 ! ! D9 D(8,3,4,13) -178.4858 -DE/DX = -0.0001 ! ! D10 D(2,3,8,7) -177.0777 -DE/DX = -0.0001 ! ! D11 D(2,3,8,9) 2.359 -DE/DX = -0.0001 ! ! D12 D(4,3,8,7) -0.1572 -DE/DX = 0.0001 ! ! D13 D(4,3,8,9) 179.2796 -DE/DX = 0.0001 ! ! D14 D(3,4,5,6) -0.4544 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.8097 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 178.5951 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.7602 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0832 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.7067 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2689 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.3545 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5057 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.6367 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8711 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0134 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.3857 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.8072 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.756 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.3345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04412224 RMS(Int)= 0.01339700 Iteration 2 RMS(Cart)= 0.00144203 RMS(Int)= 0.01335051 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.01335051 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01335051 Iteration 1 RMS(Cart)= 0.01798449 RMS(Int)= 0.00547186 Iteration 2 RMS(Cart)= 0.00735702 RMS(Int)= 0.00609662 Iteration 3 RMS(Cart)= 0.00301152 RMS(Int)= 0.00665705 Iteration 4 RMS(Cart)= 0.00123326 RMS(Int)= 0.00692445 Iteration 5 RMS(Cart)= 0.00050514 RMS(Int)= 0.00703944 Iteration 6 RMS(Cart)= 0.00020692 RMS(Int)= 0.00708741 Iteration 7 RMS(Cart)= 0.00008476 RMS(Int)= 0.00710720 Iteration 8 RMS(Cart)= 0.00003472 RMS(Int)= 0.00711533 Iteration 9 RMS(Cart)= 0.00001422 RMS(Int)= 0.00711867 Iteration 10 RMS(Cart)= 0.00000583 RMS(Int)= 0.00712004 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00712060 Iteration 12 RMS(Cart)= 0.00000098 RMS(Int)= 0.00712083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285997 0.299466 0.389557 2 8 0 0.517057 -0.791255 0.831326 3 6 0 1.502826 -0.464891 1.740662 4 6 0 1.185504 0.107480 2.976872 5 6 0 2.205940 0.406949 3.879838 6 6 0 3.538450 0.141125 3.554296 7 6 0 3.847819 -0.424042 2.315334 8 6 0 2.833941 -0.719009 1.402455 9 1 0 3.053490 -1.156073 0.432986 10 1 0 4.882263 -0.632057 2.054306 11 1 0 4.329645 0.373140 4.261757 12 1 0 1.957688 0.843070 4.844077 13 1 0 0.146010 0.296412 3.229862 14 1 0 -0.818987 0.781339 1.220825 15 1 0 0.321638 1.056245 -0.126636 16 1 0 -1.015867 -0.117898 -0.308266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424686 0.000000 3 C 2.368462 1.380270 0.000000 4 C 2.982679 2.420313 1.398756 0.000000 5 C 4.289914 3.685301 2.414652 1.395105 0.000000 6 C 4.966593 4.172854 2.792900 2.422995 1.397220 7 C 4.617414 3.664846 2.414727 2.794293 2.415364 8 C 3.434716 2.387333 1.396721 2.424711 2.792775 9 H 3.643166 2.593311 2.142968 3.399603 3.878423 10 H 5.509087 4.536083 3.398075 3.881246 3.402176 11 H 6.025239 5.259230 3.879319 3.406923 2.158038 12 H 5.017208 4.566027 3.398359 2.150305 1.087009 13 H 2.872972 2.659637 2.153659 1.086391 2.162868 14 H 1.098766 2.099947 2.685914 2.748776 4.044836 15 H 1.099268 2.090249 2.682510 3.358300 4.474820 16 H 1.092639 2.025324 3.265321 3.960930 5.309964 6 7 8 9 10 6 C 0.000000 7 C 1.396477 0.000000 8 C 2.422103 1.395816 0.000000 9 H 3.414745 2.170268 1.085862 0.000000 10 H 2.157223 1.086959 2.151300 2.499537 0.000000 11 H 1.086426 2.157827 3.406688 4.315849 2.487698 12 H 2.157561 3.401868 3.879777 4.965388 4.302552 13 H 3.411455 3.880567 3.405212 4.287851 4.967502 14 H 4.984197 4.942668 3.953216 4.401174 5.932675 15 H 4.973388 4.537446 3.435305 3.559571 5.329744 16 H 5.977314 5.534658 4.255458 4.264613 6.374484 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 4.309698 2.487308 0.000000 14 H 5.993521 4.565269 2.280921 0.000000 15 H 5.982369 5.237374 3.445906 1.786687 0.000000 16 H 7.049874 6.025955 3.746994 1.784800 1.789000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8450754 1.5574194 1.2430571 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0954701756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766788718 A.U. after 12 cycles Convg = 0.7321D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821659 -0.000101754 0.000664680 2 8 0.001921404 -0.000317441 -0.000729613 3 6 -0.001817030 0.004172621 -0.001445194 4 6 0.000810118 -0.000942297 0.001094080 5 6 0.000038062 -0.000251608 -0.000097461 6 6 0.000112141 0.000251462 0.000073135 7 6 -0.000477195 -0.000302137 0.000289280 8 6 -0.000124811 -0.001980720 0.000358264 9 1 -0.000051612 0.000131175 -0.000000830 10 1 -0.000056288 0.000082817 -0.000063191 11 1 -0.000023597 0.000020012 -0.000009644 12 1 0.000025466 0.000025279 -0.000031517 13 1 0.000533759 -0.000021569 0.000622168 14 1 -0.000089105 -0.000271685 -0.001219662 15 1 -0.000030890 -0.000451815 0.000318620 16 1 0.000051237 -0.000042338 0.000176884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172621 RMS 0.000892573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003597518 RMS 0.000820785 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00439 0.01779 0.01921 0.01954 0.02231 Eigenvalues --- 0.02281 0.02384 0.02535 0.02581 0.02752 Eigenvalues --- 0.10040 0.10767 0.14011 0.14137 0.15037 Eigenvalues --- 0.15422 0.15939 0.16008 0.17899 0.19339 Eigenvalues --- 0.20517 0.21206 0.22090 0.23114 0.24294 Eigenvalues --- 0.33482 0.33762 0.34213 0.34994 0.35193 Eigenvalues --- 0.35284 0.35399 0.35738 0.36181 0.39444 Eigenvalues --- 0.41550 0.42410 0.45771 0.46748 0.47232 Eigenvalues --- 0.483541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.30510669D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.01787 0.98213 Iteration 1 RMS(Cart)= 0.07209492 RMS(Int)= 0.01458548 Iteration 2 RMS(Cart)= 0.00359019 RMS(Int)= 0.01429034 Iteration 3 RMS(Cart)= 0.00001815 RMS(Int)= 0.01429034 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01429034 Iteration 1 RMS(Cart)= 0.04674939 RMS(Int)= 0.01421884 Iteration 2 RMS(Cart)= 0.01925274 RMS(Int)= 0.01583296 Iteration 3 RMS(Cart)= 0.00787948 RMS(Int)= 0.01728982 Iteration 4 RMS(Cart)= 0.00322719 RMS(Int)= 0.01798607 Iteration 5 RMS(Cart)= 0.00132239 RMS(Int)= 0.01828582 Iteration 6 RMS(Cart)= 0.00054200 RMS(Int)= 0.01841095 Iteration 7 RMS(Cart)= 0.00022216 RMS(Int)= 0.01846262 Iteration 8 RMS(Cart)= 0.00009107 RMS(Int)= 0.01848386 Iteration 9 RMS(Cart)= 0.00003733 RMS(Int)= 0.01849257 Iteration 10 RMS(Cart)= 0.00001530 RMS(Int)= 0.01849615 Iteration 11 RMS(Cart)= 0.00000627 RMS(Int)= 0.01849762 Iteration 12 RMS(Cart)= 0.00000257 RMS(Int)= 0.01849822 Iteration 13 RMS(Cart)= 0.00000105 RMS(Int)= 0.01849846 Iteration 14 RMS(Cart)= 0.00000043 RMS(Int)= 0.01849856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69227 -0.00015 -0.00038 -0.00048 0.00494 2.69720 R2 2.07637 -0.00100 -0.00122 0.00011 0.00604 2.08241 R3 2.07732 -0.00048 -0.00122 0.00017 0.00570 2.08302 R4 2.06479 -0.00013 -0.00033 0.00015 0.00091 2.06570 R5 2.60833 0.00006 -0.00019 0.00004 0.00048 2.60881 R6 2.64327 0.00103 0.00057 -0.00041 0.00057 2.64383 R7 2.63942 -0.00002 0.00007 0.00015 -0.00008 2.63934 R8 2.63637 -0.00005 -0.00040 0.00039 0.00010 2.63647 R9 2.05298 -0.00037 -0.00007 -0.00006 0.00064 2.05362 R10 2.64036 -0.00040 -0.00018 -0.00021 0.00088 2.64125 R11 2.05415 -0.00002 -0.00009 0.00001 0.00052 2.05467 R12 2.63896 -0.00028 -0.00066 0.00031 0.00096 2.63992 R13 2.05305 -0.00002 -0.00005 0.00003 0.00017 2.05322 R14 2.63771 -0.00016 0.00001 -0.00009 0.00033 2.63804 R15 2.05405 -0.00005 0.00000 -0.00007 0.00036 2.05441 R16 2.05198 -0.00006 -0.00004 -0.00001 0.00024 2.05222 A1 1.95475 0.00112 0.00054 -0.00052 0.00061 1.95536 A2 1.94023 -0.00050 -0.00080 0.00051 0.00137 1.94161 A3 1.85680 -0.00033 0.00018 0.00019 -0.00244 1.85436 A4 1.89808 -0.00001 -0.00021 0.00023 0.00011 1.89819 A5 1.90357 -0.00045 0.00006 -0.00027 0.00072 1.90429 A6 1.90955 0.00015 0.00025 -0.00016 -0.00042 1.90912 A7 2.01067 0.00360 0.00132 -0.00064 -0.00171 2.00897 A8 2.11412 0.00359 0.00024 0.00004 -0.00326 2.11087 A9 2.06928 -0.00279 -0.00021 -0.00023 0.00057 2.06985 A10 2.09978 -0.00081 -0.00130 0.00018 0.00241 2.10219 A11 2.08740 0.00020 0.00072 -0.00007 -0.00121 2.08619 A12 2.08753 0.00062 -0.00043 0.00032 0.00084 2.08837 A13 2.10809 -0.00082 -0.00026 -0.00023 0.00030 2.10838 A14 2.10125 0.00021 0.00006 0.00003 -0.00038 2.10087 A15 2.08658 -0.00009 0.00011 -0.00010 0.00003 2.08661 A16 2.09533 -0.00013 -0.00020 0.00007 0.00036 2.09570 A17 2.08861 -0.00026 -0.00022 -0.00006 0.00080 2.08942 A18 2.09691 0.00011 0.00017 -0.00004 -0.00081 2.09610 A19 2.09766 0.00014 0.00003 0.00010 -0.00018 2.09749 A20 2.10000 0.00032 0.00009 0.00003 -0.00009 2.09991 A21 2.09594 -0.00011 -0.00009 0.00004 0.00052 2.09646 A22 2.08722 -0.00021 0.00000 -0.00007 -0.00136 2.08587 A23 2.08914 0.00034 0.00078 -0.00010 -0.00139 2.08774 A24 2.07386 -0.00022 -0.00024 -0.00006 -0.00151 2.07235 A25 2.12011 -0.00012 -0.00051 0.00016 0.00063 2.12074 D1 -1.05307 -0.00041 0.00014 -0.00091 -0.00106 -1.05413 D2 1.07425 0.00001 -0.00033 -0.00061 0.00049 1.07475 D3 -3.13142 -0.00028 -0.00036 -0.00041 -0.00074 -3.13216 D4 1.04720 0.00042 0.17141 0.00000 0.00000 1.04720 D5 -2.09507 -0.00107 0.11856 -0.00078 -0.02434 -2.11942 D6 3.12552 -0.00082 -0.02940 0.00021 -0.01517 3.11035 D7 0.00374 -0.00079 -0.03154 -0.00092 -0.01155 -0.00781 D8 -0.01538 0.00070 0.02434 0.00101 0.00962 -0.00576 D9 -3.13716 0.00073 0.02219 -0.00013 0.01325 -3.12392 D10 -3.11845 0.00081 0.02823 -0.00033 0.00550 -3.11295 D11 0.00979 0.00093 0.03085 0.00066 -0.05365 -0.04386 D12 0.02247 -0.00068 -0.02413 -0.00110 -0.01872 0.00375 D13 -3.13248 -0.00055 6.14940 -0.00011 -0.07787 3.07284 D14 0.00242 -0.00025 -0.00957 -0.00062 0.00632 0.00874 D15 -3.13156 -0.00019 -0.00522 -0.00154 0.00274 -3.12883 D16 3.12396 -0.00026 -0.00740 0.00054 0.00266 3.12662 D17 -0.01002 -0.00020 -0.00305 -0.00038 -0.00093 -0.01095 D18 0.00334 -0.00021 -0.00529 0.00032 -0.01305 -0.00971 D19 -3.13830 0.00001 0.00074 0.00095 0.00765 -3.13066 D20 3.13729 -0.00027 -0.00965 0.00125 -0.00944 3.12784 D21 -0.00436 -0.00005 -0.00363 0.00188 0.01125 0.00689 D22 0.00380 0.00024 0.00552 -0.00042 0.00386 0.00766 D23 3.13970 0.00019 -6.16308 0.00042 0.05654 -3.08694 D24 -3.13774 0.00002 -0.00051 -0.00105 -0.01685 3.12859 D25 -0.00184 -0.00002 0.00179 -0.00020 0.03583 0.03400 D26 -0.01665 0.00020 0.00913 0.00081 0.01194 -0.00470 D27 3.13866 0.00006 -6.16448 -0.00021 0.07280 -3.07172 D28 3.13061 0.00024 0.00684 -0.00003 -0.04043 3.09018 D29 0.00273 0.00011 0.00414 -0.00105 0.02043 0.02316 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.082580 0.001800 NO RMS Displacement 0.018045 0.001200 NO Predicted change in Energy=-2.306160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294333 0.302785 0.391400 2 8 0 0.527297 -0.782134 0.821583 3 6 0 1.512761 -0.446845 1.728386 4 6 0 1.188569 0.112746 2.968997 5 6 0 2.205538 0.405699 3.878073 6 6 0 3.540586 0.152864 3.550579 7 6 0 3.855168 -0.407112 2.310001 8 6 0 2.844103 -0.705804 1.394953 9 1 0 3.059647 -1.199772 0.452137 10 1 0 4.886069 -0.653593 2.068374 11 1 0 4.328204 0.373262 4.265840 12 1 0 1.953050 0.829504 4.847003 13 1 0 0.147206 0.293593 3.221652 14 1 0 -0.832129 0.772228 1.230876 15 1 0 0.300538 1.074318 -0.124254 16 1 0 -1.020855 -0.121741 -0.306352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427299 0.000000 3 C 2.369613 1.380525 0.000000 4 C 2.979785 2.418569 1.399056 0.000000 5 C 4.291484 3.683689 2.414109 1.395158 0.000000 6 C 4.970864 4.171517 2.791436 2.423186 1.397688 7 C 4.626375 3.664799 2.413861 2.795581 2.416772 8 C 3.445889 2.387921 1.396677 2.426609 2.794474 9 H 3.675670 2.593012 2.142094 3.399739 3.878670 10 H 5.528423 4.535405 3.396696 3.881997 3.403286 11 H 6.031924 5.257827 3.877882 3.406902 2.158038 12 H 5.018024 4.564444 3.398337 2.150599 1.087284 13 H 2.864501 2.657440 2.154724 1.086728 2.163374 14 H 1.101962 2.105137 2.689268 2.745761 4.045913 15 H 1.102285 2.095815 2.686204 3.358782 4.482710 16 H 1.093121 2.026112 3.265740 3.957834 5.310105 6 7 8 9 10 6 C 0.000000 7 C 1.396986 0.000000 8 C 2.422628 1.395988 0.000000 9 H 3.414861 2.170904 1.085987 0.000000 10 H 2.158154 1.087149 2.150779 2.499271 0.000000 11 H 1.086515 2.158252 3.407189 4.316018 2.488875 12 H 2.158432 3.403476 3.881726 4.965619 4.303830 13 H 3.412189 3.882149 3.407180 4.287502 4.968303 14 H 4.988514 4.952384 3.965625 4.431833 5.952492 15 H 4.985116 4.555834 3.456377 3.621656 5.368462 16 H 5.979805 5.540969 4.263035 4.288118 6.388579 11 12 13 14 15 11 H 0.000000 12 H 2.487421 0.000000 13 H 4.310154 2.487979 0.000000 14 H 5.999935 4.564743 2.269665 0.000000 15 H 5.998874 5.244437 3.439204 1.791806 0.000000 16 H 7.054247 6.025450 3.739476 1.788258 1.791590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8452340 1.5563461 1.2409533 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9482740575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766555465 A.U. after 11 cycles Convg = 0.6126D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318814 0.000433451 0.001167123 2 8 0.001277385 0.001487988 -0.001375812 3 6 -0.002949800 0.003037804 -0.000832043 4 6 0.001444113 -0.000123788 0.000798162 5 6 0.000334119 0.000945820 -0.000717687 6 6 0.000055316 -0.000062790 0.000117821 7 6 -0.000945066 -0.002947333 0.001624413 8 6 -0.000477442 -0.004055030 0.001665420 9 1 0.000284516 0.002527898 -0.001108862 10 1 0.000066810 0.001643676 -0.000553466 11 1 -0.000006807 0.000265697 -0.000185331 12 1 0.000130332 -0.000116242 -0.000157991 13 1 0.000820668 -0.000115912 0.000525163 14 1 0.000983252 -0.001223820 -0.002784648 15 1 -0.000900485 -0.001923398 0.001358864 16 1 0.000201904 0.000225980 0.000458873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055030 RMS 0.001374395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004529199 RMS 0.001136238 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.33D-04 DEPred=-2.31D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.53D-01 DXMaxT set to 7.80D-02 ITU= -1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.90372. Iteration 1 RMS(Cart)= 0.01626937 RMS(Int)= 0.00038111 Iteration 2 RMS(Cart)= 0.00036756 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001390 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69720 -0.00193 -0.00446 0.00000 -0.00446 2.69274 R2 2.08241 -0.00312 -0.00546 0.00000 -0.00546 2.07695 R3 2.08302 -0.00247 -0.00515 0.00000 -0.00515 2.07786 R4 2.06570 -0.00051 -0.00082 0.00000 -0.00082 2.06488 R5 2.60881 0.00013 -0.00043 0.00000 -0.00043 2.60838 R6 2.64383 0.00084 -0.00051 0.00000 -0.00051 2.64332 R7 2.63934 0.00000 0.00007 0.00000 0.00007 2.63941 R8 2.63647 -0.00008 -0.00009 0.00000 -0.00008 2.63639 R9 2.05362 -0.00068 -0.00058 0.00000 -0.00058 2.05304 R10 2.64125 -0.00086 -0.00080 0.00000 -0.00079 2.64045 R11 2.05467 -0.00022 -0.00047 0.00000 -0.00047 2.05420 R12 2.63992 -0.00083 -0.00087 0.00000 -0.00087 2.63905 R13 2.05322 -0.00007 -0.00015 0.00000 -0.00015 2.05306 R14 2.63804 -0.00017 -0.00029 0.00000 -0.00031 2.63773 R15 2.05441 -0.00019 -0.00033 0.00000 -0.00033 2.05409 R16 2.05222 -0.00013 -0.00021 0.00000 -0.00021 2.05200 A1 1.95536 0.00097 -0.00055 0.00000 -0.00055 1.95481 A2 1.94161 -0.00086 -0.00124 0.00000 -0.00124 1.94037 A3 1.85436 0.00001 0.00221 0.00000 0.00221 1.85657 A4 1.89819 0.00008 -0.00010 0.00000 -0.00010 1.89809 A5 1.90429 -0.00049 -0.00065 0.00000 -0.00065 1.90364 A6 1.90912 0.00027 0.00038 0.00000 0.00038 1.90950 A7 2.00897 0.00405 0.00154 0.00000 0.00154 2.01051 A8 2.11087 0.00453 0.00294 0.00000 0.00296 2.11382 A9 2.06985 -0.00314 -0.00052 0.00000 -0.00050 2.06935 A10 2.10219 -0.00140 -0.00218 0.00000 -0.00218 2.10001 A11 2.08619 0.00048 0.00109 0.00000 0.00109 2.08728 A12 2.08837 0.00044 -0.00076 0.00000 -0.00076 2.08761 A13 2.10838 -0.00092 -0.00027 0.00000 -0.00027 2.10812 A14 2.10087 0.00033 0.00034 0.00000 0.00034 2.10122 A15 2.08661 -0.00007 -0.00003 0.00000 -0.00003 2.08658 A16 2.09570 -0.00026 -0.00033 0.00000 -0.00033 2.09537 A17 2.08942 -0.00043 -0.00073 0.00000 -0.00073 2.08868 A18 2.09610 0.00025 0.00074 0.00000 0.00075 2.09684 A19 2.09749 0.00019 0.00016 0.00000 0.00017 2.09766 A20 2.09991 0.00046 0.00009 0.00000 0.00009 2.10000 A21 2.09646 -0.00030 -0.00047 0.00000 -0.00042 2.09604 A22 2.08587 -0.00010 0.00123 0.00000 0.00128 2.08714 A23 2.08774 0.00057 0.00126 0.00000 0.00128 2.08902 A24 2.07235 -0.00017 0.00136 0.00000 0.00142 2.07377 A25 2.12074 -0.00031 -0.00057 0.00000 -0.00051 2.12023 D1 -1.05413 -0.00031 0.00096 0.00000 0.00096 -1.05317 D2 1.07475 -0.00013 -0.00045 0.00000 -0.00045 1.07430 D3 -3.13216 -0.00026 0.00067 0.00000 0.00067 -3.13149 D4 1.04720 0.00022 0.00000 0.00000 0.00000 1.04720 D5 -2.11942 -0.00062 0.02200 0.00000 0.02199 -2.09742 D6 3.11035 -0.00032 0.01371 0.00000 0.01371 3.12405 D7 -0.00781 -0.00045 0.01043 0.00000 0.01043 0.00262 D8 -0.00576 0.00055 -0.00869 0.00000 -0.00870 -0.01446 D9 -3.12392 0.00042 -0.01197 0.00000 -0.01197 -3.13589 D10 -3.11295 0.00050 -0.00497 0.00000 -0.00497 -3.11792 D11 -0.04386 0.00193 0.04848 0.00000 0.04848 0.00462 D12 0.00375 -0.00024 0.01691 0.00000 0.01692 0.02067 D13 3.07284 0.00119 0.07037 0.00000 0.07037 -3.13998 D14 0.00874 -0.00047 -0.00571 0.00000 -0.00571 0.00303 D15 -3.12883 -0.00031 -0.00247 0.00000 -0.00247 -3.13130 D16 3.12662 -0.00032 -0.00240 0.00000 -0.00241 3.12422 D17 -0.01095 -0.00016 0.00084 0.00000 0.00084 -0.01011 D18 -0.00971 0.00009 0.01179 0.00000 0.01179 0.00208 D19 -3.13066 -0.00030 -0.00691 0.00000 -0.00691 -3.13757 D20 3.12784 -0.00007 0.00854 0.00000 0.00854 3.13638 D21 0.00689 -0.00046 -0.01017 0.00000 -0.01017 -0.00327 D22 0.00766 0.00023 -0.00349 0.00000 -0.00349 0.00417 D23 -3.08694 -0.00121 -0.05110 0.00000 -0.05110 -3.13804 D24 3.12859 0.00062 0.01523 0.00000 0.01523 -3.13936 D25 0.03400 -0.00082 -0.03238 0.00000 -0.03239 0.00161 D26 -0.00470 -0.00016 -0.01079 0.00000 -0.01079 -0.01550 D27 -3.07172 -0.00163 -0.06579 0.00000 -0.06579 -3.13752 D28 3.09018 0.00126 0.03653 0.00000 0.03653 3.12671 D29 0.02316 -0.00021 -0.01846 0.00000 -0.01847 0.00469 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.074551 0.001800 NO RMS Displacement 0.016303 0.001200 NO Predicted change in Energy=-2.640824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286741 0.299758 0.389631 2 8 0 0.518107 -0.790404 0.830327 3 6 0 1.503797 -0.463161 1.739470 4 6 0 1.185745 0.107978 2.976098 5 6 0 2.205802 0.406843 3.879708 6 6 0 3.538585 0.142290 3.554038 7 6 0 3.848515 -0.422372 2.314934 8 6 0 2.834959 -0.717715 1.401803 9 1 0 3.054227 -1.160322 0.434774 10 1 0 4.882706 -0.634085 2.055807 11 1 0 4.329399 0.373207 4.262296 12 1 0 1.957085 0.841777 4.844393 13 1 0 0.146054 0.296114 3.229011 14 1 0 -0.820259 0.780427 1.221664 15 1 0 0.319686 1.057980 -0.126483 16 1 0 -1.016247 -0.118314 -0.308223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424937 0.000000 3 C 2.368573 1.380295 0.000000 4 C 2.982416 2.420158 1.398787 0.000000 5 C 4.290091 3.685165 2.414609 1.395116 0.000000 6 C 4.967030 4.172745 2.792774 2.423024 1.397268 7 C 4.618290 3.664849 2.414648 2.794415 2.415496 8 C 3.435805 2.387398 1.396713 2.424888 2.792935 9 H 3.646360 2.593300 2.142918 3.399726 3.878582 10 H 5.511024 4.536073 3.397985 3.881380 3.402346 11 H 6.025917 5.259120 3.879199 3.406936 2.158047 12 H 5.017315 4.565895 3.398364 2.150338 1.087035 13 H 2.872178 2.659441 2.153763 1.086424 2.162922 14 H 1.099074 2.100447 2.686237 2.748504 4.044973 15 H 1.099559 2.090784 2.682866 3.358358 4.475598 16 H 1.092686 2.025400 3.265362 3.960649 5.310005 6 7 8 9 10 6 C 0.000000 7 C 1.396524 0.000000 8 C 2.422151 1.395827 0.000000 9 H 3.414850 2.170360 1.085874 0.000000 10 H 2.157340 1.086977 2.151275 2.499601 0.000000 11 H 1.086434 2.157873 3.406741 4.315981 2.487846 12 H 2.157647 3.402021 3.879962 4.965567 4.302748 13 H 3.411534 3.880718 3.405400 4.287940 4.967649 14 H 4.984646 4.943623 3.954427 4.404241 5.934681 15 H 4.974537 4.539228 3.437346 3.565611 5.333537 16 H 5.977580 5.535279 4.256202 4.266917 6.375915 11 12 13 14 15 11 H 0.000000 12 H 2.487222 0.000000 13 H 4.309756 2.487376 0.000000 14 H 5.994184 4.565256 2.279860 0.000000 15 H 5.983986 5.238074 3.445276 1.787180 0.000000 16 H 7.050331 6.025938 3.746294 1.785133 1.789250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8450867 1.5573044 1.2428420 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0805095604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766791400 A.U. after 11 cycles Convg = 0.5135D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771794 -0.000049080 0.000713690 2 8 0.001862382 -0.000142185 -0.000792204 3 6 -0.001922806 0.004064458 -0.001383910 4 6 0.000874662 -0.000863178 0.001067455 5 6 0.000064290 -0.000138460 -0.000162138 6 6 0.000103487 0.000220997 0.000074818 7 6 -0.000514047 -0.000555812 0.000420224 8 6 -0.000158789 -0.002187187 0.000469868 9 1 -0.000023218 0.000368462 -0.000094335 10 1 -0.000051094 0.000233854 -0.000109423 11 1 -0.000022641 0.000043333 -0.000027124 12 1 0.000035257 0.000011489 -0.000043770 13 1 0.000561421 -0.000030706 0.000613022 14 1 0.000014581 -0.000366516 -0.001370341 15 1 -0.000117702 -0.000592872 0.000420109 16 1 0.000066012 -0.000016597 0.000204060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004064458 RMS 0.000906149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003681122 RMS 0.000835934 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.01786 0.01922 0.01956 0.02248 Eigenvalues --- 0.02300 0.02370 0.02536 0.02561 0.02746 Eigenvalues --- 0.10039 0.10766 0.14011 0.14133 0.15036 Eigenvalues --- 0.15423 0.15940 0.16007 0.17899 0.19336 Eigenvalues --- 0.20517 0.21181 0.22083 0.23115 0.24362 Eigenvalues --- 0.33507 0.33762 0.34227 0.34993 0.35193 Eigenvalues --- 0.35288 0.35405 0.35746 0.36284 0.39461 Eigenvalues --- 0.41594 0.42418 0.45772 0.46747 0.47244 Eigenvalues --- 0.482881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.93964781D-04 EMin= 4.39249243D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.03867908 RMS(Int)= 0.00089407 Iteration 2 RMS(Cart)= 0.00114899 RMS(Int)= 0.00016589 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016589 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000552 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000575 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69274 -0.00032 0.00000 -0.00144 -0.00144 2.69130 R2 2.07695 -0.00120 0.00000 -0.00349 -0.00349 2.07346 R3 2.07786 -0.00067 0.00000 -0.00260 -0.00260 2.07527 R4 2.06488 -0.00017 0.00000 -0.00076 -0.00076 2.06412 R5 2.60838 0.00007 0.00000 -0.00287 -0.00287 2.60551 R6 2.64332 0.00101 0.00000 0.00156 0.00161 2.64493 R7 2.63941 -0.00002 0.00000 0.00113 0.00118 2.64058 R8 2.63639 -0.00006 0.00000 -0.00015 -0.00016 2.63623 R9 2.05304 -0.00040 0.00000 -0.00089 -0.00089 2.05215 R10 2.64045 -0.00044 0.00000 -0.00099 -0.00104 2.63941 R11 2.05420 -0.00004 0.00000 -0.00012 -0.00012 2.05407 R12 2.63905 -0.00034 0.00000 -0.00049 -0.00054 2.63851 R13 2.05306 -0.00002 0.00000 -0.00010 -0.00010 2.05296 R14 2.63773 -0.00016 0.00000 -0.00090 -0.00090 2.63683 R15 2.05409 -0.00007 0.00000 -0.00014 -0.00014 2.05395 R16 2.05200 -0.00007 0.00000 -0.00029 -0.00029 2.05172 A1 1.95481 0.00110 0.00000 0.00600 0.00600 1.96081 A2 1.94037 -0.00054 0.00000 -0.00278 -0.00278 1.93759 A3 1.85657 -0.00030 0.00000 -0.00310 -0.00310 1.85347 A4 1.89809 0.00000 0.00000 0.00160 0.00160 1.89969 A5 1.90364 -0.00046 0.00000 -0.00344 -0.00343 1.90021 A6 1.90950 0.00016 0.00000 0.00153 0.00153 1.91103 A7 2.01051 0.00364 0.00000 0.01768 0.01768 2.02819 A8 2.11382 0.00368 0.00000 0.01731 0.01670 2.13052 A9 2.06935 -0.00282 0.00000 -0.01412 -0.01467 2.05468 A10 2.10001 -0.00086 0.00000 -0.00335 -0.00372 2.09629 A11 2.08728 0.00023 0.00000 0.00067 0.00074 2.08803 A12 2.08761 0.00060 0.00000 0.00574 0.00570 2.09331 A13 2.10812 -0.00083 0.00000 -0.00633 -0.00637 2.10174 A14 2.10122 0.00022 0.00000 0.00207 0.00204 2.10326 A15 2.08658 -0.00008 0.00000 -0.00158 -0.00157 2.08501 A16 2.09537 -0.00014 0.00000 -0.00053 -0.00052 2.09484 A17 2.08868 -0.00027 0.00000 -0.00209 -0.00215 2.08653 A18 2.09684 0.00012 0.00000 0.00108 0.00111 2.09795 A19 2.09766 0.00015 0.00000 0.00100 0.00103 2.09869 A20 2.10000 0.00033 0.00000 0.00076 0.00075 2.10075 A21 2.09604 -0.00014 0.00000 -0.00033 -0.00032 2.09572 A22 2.08714 -0.00020 0.00000 -0.00043 -0.00043 2.08671 A23 2.08902 0.00036 0.00000 0.00233 0.00240 2.09142 A24 2.07377 -0.00022 0.00000 -0.00248 -0.00255 2.07123 A25 2.12023 -0.00014 0.00000 0.00036 0.00029 2.12052 D1 -1.05317 -0.00040 0.00000 -0.04160 -0.04160 -1.09477 D2 1.07430 0.00000 0.00000 -0.03728 -0.03728 1.03702 D3 -3.13149 -0.00028 0.00000 -0.03884 -0.03883 3.11286 D4 1.04720 0.00040 0.00000 0.00000 0.00000 1.04720 D5 -2.09742 -0.00103 0.00000 -0.05951 -0.05961 -2.15703 D6 3.12405 -0.00077 0.00000 -0.03205 -0.03251 3.09154 D7 0.00262 -0.00076 0.00000 -0.03660 -0.03698 -0.03436 D8 -0.01446 0.00069 0.00000 0.02851 0.02850 0.01404 D9 -3.13589 0.00070 0.00000 0.02397 0.02403 -3.11186 D10 -3.11792 0.00078 0.00000 0.03287 0.03232 -3.08560 D11 0.00462 0.00103 0.00000 0.04580 0.04533 0.04995 D12 0.02067 -0.00064 0.00000 -0.02611 -0.02603 -0.00536 D13 -3.13998 -0.00038 0.00000 -0.01319 -0.01302 3.13019 D14 0.00303 -0.00028 0.00000 -0.01405 -0.01416 -0.01112 D15 -3.13130 -0.00020 0.00000 -0.00823 -0.00823 -3.13953 D16 3.12422 -0.00027 0.00000 -0.00931 -0.00952 3.11470 D17 -0.01011 -0.00020 0.00000 -0.00348 -0.00360 -0.01371 D18 0.00208 -0.00018 0.00000 -0.00261 -0.00257 -0.00049 D19 -3.13757 -0.00002 0.00000 0.00072 0.00077 -3.13680 D20 3.13638 -0.00025 0.00000 -0.00848 -0.00854 3.12784 D21 -0.00327 -0.00009 0.00000 -0.00514 -0.00519 -0.00847 D22 0.00417 0.00023 0.00000 0.00505 0.00510 0.00928 D23 -3.13804 0.00006 0.00000 0.00216 0.00212 -3.13592 D24 -3.13936 0.00008 0.00000 0.00171 0.00176 -3.13760 D25 0.00161 -0.00010 0.00000 -0.00118 -0.00123 0.00038 D26 -0.01550 0.00016 0.00000 0.00922 0.00914 -0.00636 D27 -3.13752 -0.00010 0.00000 -0.00403 -0.00422 3.14145 D28 3.12671 0.00034 0.00000 0.01210 0.01211 3.13882 D29 0.00469 0.00008 0.00000 -0.00115 -0.00125 0.00345 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.150317 0.001800 NO RMS Displacement 0.038535 0.001200 NO Predicted change in Energy=-2.515826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311279 0.289206 0.375075 2 8 0 0.535315 -0.765067 0.822361 3 6 0 1.510532 -0.418052 1.733158 4 6 0 1.199377 0.136503 2.980008 5 6 0 2.222847 0.413231 3.886672 6 6 0 3.551772 0.128876 3.564304 7 6 0 3.853527 -0.437220 2.324157 8 6 0 2.837857 -0.707958 1.406486 9 1 0 3.051644 -1.147679 0.437088 10 1 0 4.884178 -0.666869 2.066511 11 1 0 4.344458 0.342288 4.275868 12 1 0 1.977841 0.842096 4.854943 13 1 0 0.164311 0.335020 3.241775 14 1 0 -0.899803 0.726469 1.191379 15 1 0 0.271948 1.084853 -0.107419 16 1 0 -0.993103 -0.155696 -0.353118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424177 0.000000 3 C 2.379832 1.378775 0.000000 4 C 3.015141 2.430894 1.399637 0.000000 5 C 4.332262 3.691362 2.415791 1.395030 0.000000 6 C 5.011992 4.173296 2.796227 2.423886 1.396718 7 C 4.655345 3.656967 2.416459 2.793531 2.413263 8 C 3.460521 2.376165 1.397337 2.423572 2.790452 9 H 3.657559 2.574245 2.141770 3.398008 3.875948 10 H 5.546874 4.524396 3.399194 3.880418 3.400336 11 H 6.074117 5.259517 3.882606 3.407805 2.158180 12 H 5.061124 4.574448 3.398807 2.149244 1.086969 13 H 2.906244 2.683542 2.157627 1.085953 2.158607 14 H 1.097229 2.102479 2.722713 2.820250 4.136867 15 H 1.098184 2.087118 2.679653 3.360312 4.495537 16 H 1.092284 2.022164 3.269491 4.000259 5.351807 6 7 8 9 10 6 C 0.000000 7 C 1.396240 0.000000 8 C 2.422013 1.395352 0.000000 9 H 3.414557 2.169976 1.085722 0.000000 10 H 2.156827 1.086904 2.150523 2.498875 0.000000 11 H 1.086379 2.158199 3.406790 4.315971 2.488164 12 H 2.156778 3.399960 3.877390 4.962832 4.301061 13 H 3.409020 3.879265 3.406455 4.289681 4.966103 14 H 5.079805 5.023098 4.009233 4.437941 6.013458 15 H 5.015246 4.588789 3.477063 3.606577 5.391397 16 H 6.006918 5.544086 4.251759 4.238920 6.376389 11 12 13 14 15 11 H 0.000000 12 H 2.487170 0.000000 13 H 4.306163 2.479582 0.000000 14 H 6.096224 4.660033 2.343009 0.000000 15 H 6.029092 5.253003 3.433793 1.785585 0.000000 16 H 7.082730 6.078322 3.808367 1.781120 1.788766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8963513 1.5431441 1.2304586 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6955786905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767027935 A.U. after 11 cycles Convg = 0.5461D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119243 -0.000421903 0.000725942 2 8 0.000783897 0.000688070 -0.000840591 3 6 -0.000635975 -0.001306927 0.000625763 4 6 -0.000203105 0.000750555 -0.000727655 5 6 0.000229754 -0.000117261 0.000120348 6 6 -0.000029496 0.000113087 0.000089044 7 6 -0.000087237 -0.000146634 -0.000111342 8 6 0.000229378 0.000050459 0.000080595 9 1 0.000027849 -0.000000062 0.000009360 10 1 0.000011775 0.000018108 -0.000068873 11 1 -0.000025739 0.000004411 0.000005465 12 1 -0.000035376 0.000051197 -0.000010288 13 1 -0.000070909 0.000084719 -0.000008591 14 1 -0.000178103 0.000044053 0.000286782 15 1 -0.000078942 0.000141011 -0.000088225 16 1 -0.000057013 0.000047119 -0.000087736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306927 RMS 0.000369225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001381030 RMS 0.000260610 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -2.37D-04 DEPred=-2.52D-04 R= 9.40D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.3119D-01 3.9951D-01 Trust test= 9.40D-01 RLast= 1.33D-01 DXMaxT set to 1.31D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00433 0.01773 0.01917 0.01962 0.02250 Eigenvalues --- 0.02301 0.02369 0.02525 0.02539 0.02732 Eigenvalues --- 0.10022 0.10770 0.14023 0.14150 0.15075 Eigenvalues --- 0.15392 0.15945 0.16008 0.18043 0.19343 Eigenvalues --- 0.20488 0.21331 0.22091 0.23058 0.25428 Eigenvalues --- 0.33511 0.33883 0.34212 0.34994 0.35192 Eigenvalues --- 0.35289 0.35432 0.35768 0.36265 0.39487 Eigenvalues --- 0.41585 0.42401 0.45851 0.46760 0.47242 Eigenvalues --- 0.489901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.83228937D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96826 0.03174 Iteration 1 RMS(Cart)= 0.00435013 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69130 -0.00029 0.00005 -0.00059 -0.00054 2.69076 R2 2.07346 0.00033 0.00011 0.00082 0.00093 2.07439 R3 2.07527 0.00010 0.00008 0.00007 0.00015 2.07542 R4 2.06412 0.00008 0.00002 0.00026 0.00029 2.06440 R5 2.60551 -0.00054 0.00009 -0.00088 -0.00079 2.60471 R6 2.64493 -0.00023 -0.00005 -0.00049 -0.00054 2.64439 R7 2.64058 0.00013 -0.00004 0.00037 0.00034 2.64092 R8 2.63623 0.00019 0.00001 0.00055 0.00055 2.63678 R9 2.05215 0.00008 0.00003 0.00016 0.00019 2.05234 R10 2.63941 -0.00002 0.00003 -0.00023 -0.00019 2.63922 R11 2.05407 0.00002 0.00000 0.00004 0.00004 2.05411 R12 2.63851 0.00013 0.00002 0.00039 0.00041 2.63892 R13 2.05296 -0.00001 0.00000 -0.00006 -0.00005 2.05290 R14 2.63683 -0.00014 0.00003 -0.00045 -0.00042 2.63641 R15 2.05395 0.00002 0.00000 0.00003 0.00003 2.05398 R16 2.05172 0.00000 0.00001 0.00000 0.00001 2.05173 A1 1.96081 -0.00019 -0.00019 -0.00082 -0.00101 1.95980 A2 1.93759 0.00026 0.00009 0.00125 0.00134 1.93893 A3 1.85347 0.00009 0.00010 0.00101 0.00111 1.85457 A4 1.89969 -0.00001 -0.00005 -0.00008 -0.00013 1.89956 A5 1.90021 -0.00003 0.00011 -0.00072 -0.00062 1.89959 A6 1.91103 -0.00012 -0.00005 -0.00067 -0.00072 1.91032 A7 2.02819 -0.00074 -0.00056 -0.00202 -0.00258 2.02561 A8 2.13052 -0.00033 -0.00053 -0.00047 -0.00098 2.12954 A9 2.05468 0.00024 0.00047 0.00025 0.00073 2.05541 A10 2.09629 0.00010 0.00012 0.00009 0.00023 2.09651 A11 2.08803 -0.00008 -0.00002 -0.00016 -0.00019 2.08784 A12 2.09331 0.00004 -0.00018 0.00042 0.00024 2.09355 A13 2.10174 0.00004 0.00020 -0.00024 -0.00004 2.10170 A14 2.10326 0.00002 -0.00006 0.00012 0.00006 2.10331 A15 2.08501 -0.00005 0.00005 -0.00031 -0.00026 2.08475 A16 2.09484 0.00003 0.00002 0.00021 0.00023 2.09507 A17 2.08653 -0.00001 0.00007 -0.00013 -0.00006 2.08647 A18 2.09795 -0.00001 -0.00004 -0.00007 -0.00011 2.09784 A19 2.09869 0.00003 -0.00003 0.00020 0.00017 2.09886 A20 2.10075 -0.00001 -0.00002 0.00003 0.00001 2.10076 A21 2.09572 0.00006 0.00001 0.00033 0.00034 2.09606 A22 2.08671 -0.00005 0.00001 -0.00037 -0.00035 2.08636 A23 2.09142 -0.00001 -0.00008 0.00004 -0.00004 2.09138 A24 2.07123 0.00004 0.00008 0.00009 0.00017 2.07139 A25 2.12052 -0.00002 -0.00001 -0.00012 -0.00012 2.12040 D1 -1.09477 -0.00008 0.00132 -0.01179 -0.01046 -1.10523 D2 1.03702 -0.00005 0.00118 -0.01156 -0.01038 1.02664 D3 3.11286 0.00001 0.00123 -0.01108 -0.00985 3.10301 D4 1.04720 -0.00138 0.00000 0.00000 0.00000 1.04720 D5 -2.15703 -0.00097 0.00189 -0.00226 -0.00037 -2.15740 D6 3.09154 0.00023 0.00103 -0.00147 -0.00042 3.09112 D7 -0.03436 0.00021 0.00117 -0.00295 -0.00176 -0.03612 D8 0.01404 -0.00020 -0.00090 0.00084 -0.00006 0.01398 D9 -3.11186 -0.00021 -0.00076 -0.00064 -0.00140 -3.11326 D10 -3.08560 -0.00019 -0.00103 0.00130 0.00029 -3.08531 D11 0.04995 -0.00022 -0.00144 0.00213 0.00071 0.05066 D12 -0.00536 0.00019 0.00083 -0.00094 -0.00012 -0.00548 D13 3.13019 0.00016 0.00041 -0.00011 0.00030 3.13049 D14 -0.01112 0.00009 0.00045 0.00020 0.00065 -0.01047 D15 -3.13953 0.00002 0.00026 -0.00186 -0.00160 -3.14113 D16 3.11470 0.00011 0.00030 0.00169 0.00200 3.11670 D17 -0.01371 0.00003 0.00011 -0.00037 -0.00025 -0.01396 D18 -0.00049 0.00002 0.00008 -0.00114 -0.00106 -0.00155 D19 -3.13680 -0.00004 -0.00002 -0.00075 -0.00078 -3.13758 D20 3.12784 0.00009 0.00027 0.00093 0.00120 3.12904 D21 -0.00847 0.00004 0.00016 0.00132 0.00148 -0.00698 D22 0.00928 -0.00002 -0.00016 0.00104 0.00088 0.01016 D23 -3.13592 -0.00008 -0.00007 -0.00081 -0.00087 -3.13679 D24 -3.13760 0.00003 -0.00006 0.00066 0.00060 -3.13700 D25 0.00038 -0.00003 0.00004 -0.00119 -0.00115 -0.00077 D26 -0.00636 -0.00008 -0.00029 -0.00001 -0.00030 -0.00666 D27 3.14145 -0.00005 0.00013 -0.00087 -0.00073 3.14072 D28 3.13882 -0.00003 -0.00038 0.00183 0.00144 3.14027 D29 0.00345 0.00000 0.00004 0.00097 0.00101 0.00446 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.021304 0.001800 NO RMS Displacement 0.004350 0.001200 NO Predicted change in Energy=-3.224932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310043 0.288917 0.377485 2 8 0 0.534687 -0.767164 0.823115 3 6 0 1.510299 -0.419420 1.732575 4 6 0 1.198838 0.136379 2.978471 5 6 0 2.222409 0.413868 3.885239 6 6 0 3.551337 0.129641 3.563209 7 6 0 3.853194 -0.438347 2.323709 8 6 0 2.837783 -0.709952 1.406344 9 1 0 3.051828 -1.150464 0.437356 10 1 0 4.883896 -0.667328 2.065606 11 1 0 4.343869 0.344331 4.274516 12 1 0 1.977173 0.845188 4.852385 13 1 0 0.163790 0.336602 3.239417 14 1 0 -0.904238 0.719464 1.193913 15 1 0 0.274183 1.089252 -0.096146 16 1 0 -0.987583 -0.150967 -0.357945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423891 0.000000 3 C 2.377321 1.378355 0.000000 4 C 3.010833 2.429618 1.399349 0.000000 5 C 4.328195 3.690508 2.415664 1.395323 0.000000 6 C 5.008439 4.172834 2.796162 2.424090 1.396616 7 C 4.652874 3.656827 2.416392 2.793676 2.413318 8 C 3.459060 2.376484 1.397515 2.423633 2.790444 9 H 3.657538 2.575214 2.142038 3.398059 3.875948 10 H 5.544471 4.524308 3.399047 3.880582 3.400523 11 H 6.070323 5.259035 3.882512 3.407961 2.158000 12 H 5.056237 4.573343 3.398591 2.149366 1.086991 13 H 2.901284 2.682234 2.157598 1.086051 2.158928 14 H 1.097722 2.101918 2.723454 2.819142 4.136732 15 H 1.098263 2.087866 2.673629 3.349062 4.483654 16 H 1.092436 2.022847 3.268296 3.999334 5.350486 6 7 8 9 10 6 C 0.000000 7 C 1.396456 0.000000 8 C 2.422012 1.395130 0.000000 9 H 3.414548 2.169706 1.085727 0.000000 10 H 2.157241 1.086920 2.150121 2.498218 0.000000 11 H 1.086350 2.158471 3.406791 4.315968 2.488848 12 H 2.156843 3.400164 3.877410 4.962862 4.301497 13 H 3.409273 3.879532 3.406710 4.289951 4.966397 14 H 5.080708 5.024950 4.011368 4.440661 6.015441 15 H 5.005144 4.582420 3.473709 3.607806 5.385926 16 H 6.004663 5.541387 4.249541 4.236548 6.372950 11 12 13 14 15 11 H 0.000000 12 H 2.487175 0.000000 13 H 4.306338 2.479654 0.000000 14 H 6.097005 4.658622 2.339092 0.000000 15 H 6.018300 5.239055 3.421206 1.785965 0.000000 16 H 7.080212 6.076977 3.808464 1.781253 1.788501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8942885 1.5446186 1.2314086 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7517798610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767031527 A.U. after 9 cycles Convg = 0.6732D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475873 -0.000203711 0.000768114 2 8 0.000819314 0.000792669 -0.001262886 3 6 -0.000387371 -0.001565857 0.000871798 4 6 0.000012975 0.000917458 -0.000394420 5 6 0.000045033 0.000024711 -0.000027300 6 6 -0.000016323 -0.000027580 0.000018653 7 6 -0.000003875 0.000036823 -0.000005743 8 6 0.000025938 0.000037665 0.000017710 9 1 0.000001884 -0.000015755 0.000012488 10 1 0.000010597 -0.000009514 -0.000000922 11 1 0.000001700 -0.000002840 0.000003776 12 1 -0.000010228 -0.000008408 0.000007332 13 1 0.000011349 0.000010490 0.000001118 14 1 -0.000046797 0.000003030 0.000014771 15 1 -0.000004554 0.000031623 -0.000022399 16 1 0.000016231 -0.000020803 -0.000002091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565857 RMS 0.000411456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001365218 RMS 0.000213255 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -3.59D-06 DEPred=-3.22D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.2064D-01 5.6643D-02 Trust test= 1.11D+00 RLast= 1.89D-02 DXMaxT set to 1.31D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00367 0.01792 0.01906 0.01963 0.02263 Eigenvalues --- 0.02295 0.02371 0.02534 0.02621 0.02764 Eigenvalues --- 0.09968 0.10753 0.14020 0.14167 0.15162 Eigenvalues --- 0.15306 0.15939 0.16009 0.18542 0.19278 Eigenvalues --- 0.20448 0.21497 0.22142 0.23057 0.25156 Eigenvalues --- 0.33423 0.33581 0.34202 0.34993 0.35192 Eigenvalues --- 0.35291 0.35448 0.35743 0.36268 0.39429 Eigenvalues --- 0.41540 0.42390 0.45826 0.46713 0.47240 Eigenvalues --- 0.488141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.77682091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13372 -0.13157 -0.00215 Iteration 1 RMS(Cart)= 0.00197452 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69076 -0.00008 -0.00008 -0.00015 -0.00023 2.69054 R2 2.07439 0.00004 0.00012 0.00004 0.00016 2.07455 R3 2.07542 0.00003 0.00001 0.00001 0.00003 2.07544 R4 2.06440 0.00000 0.00004 -0.00001 0.00002 2.06443 R5 2.60471 -0.00004 -0.00011 -0.00001 -0.00012 2.60459 R6 2.64439 0.00001 -0.00007 0.00009 0.00002 2.64440 R7 2.64092 0.00002 0.00005 0.00005 0.00010 2.64102 R8 2.63678 0.00002 0.00007 0.00002 0.00010 2.63687 R9 2.05234 -0.00001 0.00002 -0.00005 -0.00002 2.05231 R10 2.63922 -0.00001 -0.00003 -0.00006 -0.00009 2.63913 R11 2.05411 0.00001 0.00001 0.00001 0.00002 2.05413 R12 2.63892 -0.00001 0.00005 -0.00003 0.00002 2.63894 R13 2.05290 0.00000 -0.00001 0.00001 0.00000 2.05291 R14 2.63641 0.00000 -0.00006 0.00001 -0.00005 2.63636 R15 2.05398 0.00001 0.00000 0.00003 0.00003 2.05402 R16 2.05173 0.00000 0.00000 -0.00001 -0.00001 2.05172 A1 1.95980 0.00002 -0.00012 0.00021 0.00008 1.95988 A2 1.93893 0.00005 0.00017 0.00020 0.00038 1.93930 A3 1.85457 -0.00006 0.00014 -0.00046 -0.00032 1.85426 A4 1.89956 0.00000 -0.00001 0.00014 0.00013 1.89968 A5 1.89959 -0.00001 -0.00009 -0.00012 -0.00021 1.89939 A6 1.91032 -0.00001 -0.00009 0.00000 -0.00009 1.91023 A7 2.02561 -0.00005 -0.00031 0.00002 -0.00029 2.02532 A8 2.12954 -0.00001 -0.00009 0.00009 -0.00001 2.12953 A9 2.05541 0.00004 0.00007 0.00011 0.00018 2.05559 A10 2.09651 -0.00001 0.00002 -0.00017 -0.00015 2.09636 A11 2.08784 -0.00001 -0.00002 0.00005 0.00003 2.08787 A12 2.09355 0.00001 0.00004 0.00003 0.00008 2.09363 A13 2.10170 0.00000 -0.00002 -0.00008 -0.00010 2.10161 A14 2.10331 0.00002 0.00001 0.00006 0.00007 2.10338 A15 2.08475 -0.00002 -0.00004 -0.00005 -0.00009 2.08466 A16 2.09507 0.00000 0.00003 -0.00001 0.00002 2.09509 A17 2.08647 0.00000 -0.00001 -0.00005 -0.00006 2.08641 A18 2.09784 0.00000 -0.00001 0.00003 0.00001 2.09786 A19 2.09886 0.00000 0.00002 0.00002 0.00005 2.09890 A20 2.10076 0.00000 0.00000 0.00001 0.00001 2.10077 A21 2.09606 0.00000 0.00004 0.00000 0.00005 2.09610 A22 2.08636 0.00000 -0.00005 -0.00001 -0.00006 2.08630 A23 2.09138 0.00001 0.00000 0.00011 0.00011 2.09148 A24 2.07139 0.00000 0.00002 -0.00004 -0.00002 2.07137 A25 2.12040 -0.00001 -0.00002 -0.00007 -0.00008 2.12031 D1 -1.10523 -0.00005 -0.00149 -0.00390 -0.00539 -1.11062 D2 1.02664 0.00001 -0.00147 -0.00342 -0.00489 1.02175 D3 3.10301 -0.00001 -0.00140 -0.00358 -0.00498 3.09803 D4 1.04720 -0.00137 0.00000 0.00000 0.00000 1.04720 D5 -2.15740 -0.00094 -0.00018 0.00051 0.00033 -2.15707 D6 3.09112 0.00024 -0.00013 0.00050 0.00037 3.09149 D7 -0.03612 0.00026 -0.00032 0.00017 -0.00015 -0.03627 D8 0.01398 -0.00020 0.00005 -0.00003 0.00002 0.01400 D9 -3.11326 -0.00018 -0.00014 -0.00036 -0.00050 -3.11376 D10 -3.08531 -0.00022 0.00011 -0.00041 -0.00030 -3.08562 D11 0.05066 -0.00026 0.00019 -0.00090 -0.00071 0.04995 D12 -0.00548 0.00020 -0.00007 0.00010 0.00002 -0.00546 D13 3.13049 0.00016 0.00001 -0.00039 -0.00038 3.13011 D14 -0.01047 0.00007 0.00006 -0.00033 -0.00027 -0.01074 D15 -3.14113 0.00006 -0.00023 0.00023 0.00000 -3.14113 D16 3.11670 0.00006 0.00025 0.00001 0.00025 3.11695 D17 -0.01396 0.00004 -0.00004 0.00056 0.00052 -0.01344 D18 -0.00155 0.00005 -0.00015 0.00062 0.00047 -0.00108 D19 -3.13758 -0.00001 -0.00010 0.00033 0.00023 -3.13735 D20 3.12904 0.00007 0.00014 0.00006 0.00020 3.12924 D21 -0.00698 0.00001 0.00019 -0.00023 -0.00004 -0.00703 D22 0.01016 -0.00005 0.00013 -0.00055 -0.00042 0.00974 D23 -3.13679 -0.00006 -0.00011 0.00011 0.00000 -3.13679 D24 -3.13700 0.00001 0.00008 -0.00026 -0.00018 -3.13718 D25 -0.00077 -0.00001 -0.00016 0.00040 0.00024 -0.00053 D26 -0.00666 -0.00007 -0.00002 0.00020 0.00018 -0.00648 D27 3.14072 -0.00003 -0.00011 0.00070 0.00059 3.14132 D28 3.14027 -0.00006 0.00022 -0.00046 -0.00024 3.14002 D29 0.00446 -0.00002 0.00013 0.00004 0.00017 0.00463 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008662 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-2.256542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309958 0.288896 0.377926 2 8 0 0.534209 -0.767490 0.823515 3 6 0 1.510010 -0.419785 1.732689 4 6 0 1.198878 0.136526 2.978449 5 6 0 2.222704 0.414416 3.884886 6 6 0 3.551506 0.129825 3.562871 7 6 0 3.853106 -0.438453 2.323428 8 6 0 2.837516 -0.710406 1.406405 9 1 0 3.051398 -1.151647 0.437715 10 1 0 4.883726 -0.667771 2.065223 11 1 0 4.344148 0.344649 4.274017 12 1 0 1.977601 0.846137 4.851896 13 1 0 0.163975 0.337325 3.239470 14 1 0 -0.907836 0.716366 1.193396 15 1 0 0.274759 1.091329 -0.091562 16 1 0 -0.984321 -0.149916 -0.361074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423770 0.000000 3 C 2.376951 1.378290 0.000000 4 C 3.010403 2.429562 1.399358 0.000000 5 C 4.327690 3.690516 2.415735 1.395374 0.000000 6 C 5.008002 4.172927 2.796308 2.424139 1.396567 7 C 4.652431 3.656922 2.416489 2.793667 2.413244 8 C 3.458752 2.376602 1.397567 2.423582 2.790356 9 H 3.657520 2.575394 2.142068 3.398020 3.875857 10 H 5.544055 4.524387 3.399123 3.880590 3.400491 11 H 6.069872 5.259131 3.882660 3.408010 2.157966 12 H 5.055676 4.573296 3.398625 2.149363 1.087000 13 H 2.900930 2.682263 2.157642 1.086038 2.158905 14 H 1.097806 2.101936 2.725372 2.821502 4.139513 15 H 1.098277 2.088035 2.671554 3.345237 4.479379 16 H 1.092447 2.022519 3.267776 4.000102 5.350855 6 7 8 9 10 6 C 0.000000 7 C 1.396467 0.000000 8 C 2.422007 1.395103 0.000000 9 H 3.414509 2.169629 1.085724 0.000000 10 H 2.157294 1.086938 2.150078 2.498068 0.000000 11 H 1.086352 2.158511 3.406800 4.315937 2.488958 12 H 2.156819 3.400124 3.877331 4.962779 4.301515 13 H 3.409254 3.879517 3.406713 4.289998 4.966400 14 H 5.083716 5.027638 4.013566 4.442528 6.018148 15 H 5.001643 4.580062 3.472445 3.608434 5.384118 16 H 6.004108 5.539900 4.247889 4.234212 6.370955 11 12 13 14 15 11 H 0.000000 12 H 2.487164 0.000000 13 H 4.306297 2.479526 0.000000 14 H 6.100143 4.661246 2.340699 0.000000 15 H 6.014627 5.234269 3.417100 1.786125 0.000000 16 H 7.079636 6.077842 3.810499 1.781199 1.788465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8940938 1.5447456 1.2315207 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7574089352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767031767 A.U. after 7 cycles Convg = 0.5049D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611678 -0.000190486 0.000726939 2 8 0.000903550 0.000780757 -0.001276754 3 6 -0.000320831 -0.001548445 0.000961257 4 6 0.000050418 0.000957178 -0.000398525 5 6 -0.000014969 -0.000000733 -0.000011649 6 6 0.000004651 -0.000003726 -0.000008913 7 6 0.000008669 -0.000000620 0.000015453 8 6 -0.000019963 0.000004033 -0.000000506 9 1 0.000002105 0.000001355 -0.000001309 10 1 0.000001024 0.000000584 0.000003222 11 1 0.000002693 -0.000001110 -0.000000365 12 1 -0.000005501 -0.000008003 0.000002756 13 1 -0.000000196 -0.000001793 -0.000000334 14 1 -0.000004208 0.000000537 -0.000002961 15 1 0.000007022 0.000007337 -0.000002704 16 1 -0.000002787 0.000003136 -0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548445 RMS 0.000420780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001374600 RMS 0.000213804 Search for a local minimum. Step number 6 out of a maximum of 80 on scan point 13 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -2.39D-07 DEPred=-2.26D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.01D-03 DXMaxT set to 1.31D-01 ITU= 0 1 1 0 -1 0 Eigenvalues --- 0.00321 0.01788 0.01903 0.01963 0.02288 Eigenvalues --- 0.02304 0.02371 0.02562 0.02647 0.02788 Eigenvalues --- 0.09945 0.10755 0.14016 0.14172 0.15141 Eigenvalues --- 0.15344 0.15936 0.16009 0.18535 0.19355 Eigenvalues --- 0.20485 0.21400 0.22123 0.23170 0.25174 Eigenvalues --- 0.33547 0.33831 0.34208 0.34980 0.35193 Eigenvalues --- 0.35291 0.35447 0.35803 0.36322 0.39675 Eigenvalues --- 0.41421 0.42403 0.45828 0.46795 0.47250 Eigenvalues --- 0.498001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.04199722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06693 -0.06814 0.00317 -0.00195 Iteration 1 RMS(Cart)= 0.00030488 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69054 0.00000 -0.00002 0.00002 0.00000 2.69053 R2 2.07455 0.00000 0.00000 0.00001 0.00001 2.07457 R3 2.07544 0.00001 0.00000 0.00002 0.00002 2.07546 R4 2.06443 0.00000 0.00000 0.00002 0.00002 2.06444 R5 2.60459 0.00001 -0.00001 0.00002 0.00001 2.60460 R6 2.64440 0.00000 0.00000 0.00001 0.00001 2.64442 R7 2.64102 -0.00002 0.00001 -0.00004 -0.00003 2.64099 R8 2.63687 -0.00001 0.00001 -0.00004 -0.00003 2.63684 R9 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R10 2.63913 0.00001 -0.00001 0.00003 0.00002 2.63915 R11 2.05413 0.00000 0.00000 0.00000 0.00000 2.05413 R12 2.63894 -0.00001 0.00000 -0.00002 -0.00002 2.63892 R13 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R14 2.63636 0.00001 0.00000 0.00003 0.00002 2.63639 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05172 0.00000 0.00000 0.00001 0.00001 2.05173 A1 1.95988 0.00001 0.00002 0.00000 0.00002 1.95990 A2 1.93930 0.00000 0.00002 -0.00002 0.00000 1.93930 A3 1.85426 0.00000 -0.00003 0.00005 0.00002 1.85428 A4 1.89968 0.00000 0.00001 0.00000 0.00001 1.89969 A5 1.89939 0.00000 -0.00002 -0.00002 -0.00004 1.89935 A6 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91021 A7 2.02532 0.00002 0.00002 0.00003 0.00005 2.02537 A8 2.12953 0.00000 0.00003 -0.00004 -0.00001 2.12952 A9 2.05559 0.00000 -0.00002 0.00003 0.00001 2.05560 A10 2.09636 0.00002 -0.00002 0.00002 0.00000 2.09636 A11 2.08787 -0.00001 0.00000 -0.00001 -0.00001 2.08786 A12 2.09363 0.00001 0.00002 -0.00001 0.00000 2.09363 A13 2.10161 0.00001 -0.00002 0.00002 0.00001 2.10161 A14 2.10338 0.00000 0.00001 0.00000 0.00001 2.10339 A15 2.08466 0.00000 -0.00001 -0.00002 -0.00002 2.08464 A16 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A17 2.08641 0.00000 -0.00001 0.00001 0.00000 2.08641 A18 2.09786 0.00000 0.00000 0.00002 0.00002 2.09788 A19 2.09890 -0.00001 0.00000 -0.00003 -0.00002 2.09888 A20 2.10077 0.00000 0.00000 -0.00001 -0.00001 2.10076 A21 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A22 2.08630 0.00000 0.00000 0.00002 0.00001 2.08632 A23 2.09148 -0.00001 0.00001 0.00000 0.00001 2.09149 A24 2.07137 0.00001 -0.00001 0.00001 0.00000 2.07137 A25 2.12031 0.00000 0.00000 -0.00001 -0.00001 2.12030 D1 -1.11062 0.00000 -0.00043 -0.00036 -0.00079 -1.11141 D2 1.02175 0.00000 -0.00039 -0.00038 -0.00076 1.02098 D3 3.09803 0.00000 -0.00040 -0.00037 -0.00077 3.09726 D4 1.04720 -0.00137 0.00000 0.00000 0.00000 1.04720 D5 -2.15707 -0.00095 -0.00009 0.00001 -0.00008 -2.15715 D6 3.09149 0.00023 -0.00004 -0.00003 -0.00007 3.09142 D7 -0.03627 0.00026 -0.00008 0.00004 -0.00004 -0.03631 D8 0.01400 -0.00020 0.00006 -0.00004 0.00002 0.01402 D9 -3.11376 -0.00017 0.00002 0.00003 0.00004 -3.11371 D10 -3.08562 -0.00021 0.00004 0.00003 0.00007 -3.08555 D11 0.04995 -0.00024 0.00004 0.00000 0.00004 0.04998 D12 -0.00546 0.00020 -0.00005 0.00004 -0.00001 -0.00547 D13 3.13011 0.00017 -0.00005 0.00001 -0.00005 3.13006 D14 -0.01074 0.00008 -0.00005 0.00007 0.00002 -0.01072 D15 -3.14113 0.00006 -0.00001 0.00012 0.00011 -3.14102 D16 3.11695 0.00005 0.00000 0.00000 -0.00001 3.11695 D17 -0.01344 0.00003 0.00003 0.00006 0.00008 -0.01335 D18 -0.00108 0.00004 0.00003 -0.00009 -0.00007 -0.00114 D19 -3.13735 -0.00001 0.00002 -0.00005 -0.00003 -3.13738 D20 3.12924 0.00006 0.00000 -0.00015 -0.00016 3.12909 D21 -0.00703 0.00001 -0.00001 -0.00010 -0.00012 -0.00715 D22 0.00974 -0.00004 -0.00002 0.00009 0.00007 0.00981 D23 -3.13679 -0.00006 0.00001 0.00004 0.00005 -3.13675 D24 -3.13718 0.00001 -0.00001 0.00005 0.00004 -3.13714 D25 -0.00053 -0.00001 0.00002 0.00000 0.00001 -0.00051 D26 -0.00648 -0.00008 0.00003 -0.00006 -0.00003 -0.00651 D27 3.14132 -0.00005 0.00003 -0.00003 0.00000 3.14132 D28 3.14002 -0.00005 0.00001 -0.00002 -0.00001 3.14001 D29 0.00463 -0.00002 0.00001 0.00002 0.00003 0.00466 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-5.752889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4238 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3994 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R9 R(4,13) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.2928 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1139 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.241 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.8438 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.8269 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4479 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0422 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0132 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.7765 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.1127 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6259 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.9561 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.4133 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5148 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.4422 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0399 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5425 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1985 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2584 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3651 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0979 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5364 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.8332 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.6808 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4851 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -63.6338 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 58.5418 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 177.504 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 60.0 -DE/DX = -0.0014 ! ! D5 D(1,2,3,8) -123.591 -DE/DX = -0.001 ! ! D6 D(2,3,4,5) 177.1293 -DE/DX = 0.0002 ! ! D7 D(2,3,4,13) -2.0781 -DE/DX = 0.0003 ! ! D8 D(8,3,4,5) 0.8023 -DE/DX = -0.0002 ! ! D9 D(8,3,4,13) -178.4051 -DE/DX = -0.0002 ! ! D10 D(2,3,8,7) -176.7928 -DE/DX = -0.0002 ! ! D11 D(2,3,8,9) 2.8618 -DE/DX = -0.0002 ! ! D12 D(4,3,8,7) -0.3126 -DE/DX = 0.0002 ! ! D13 D(4,3,8,9) 179.342 -DE/DX = 0.0002 ! ! D14 D(3,4,5,6) -0.6155 -DE/DX = 0.0001 ! ! D15 D(3,4,5,12) -179.9737 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 178.5882 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) -0.7699 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0618 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.7569 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.2925 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4026 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5579 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.725 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7472 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0301 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.3712 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9842 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.9101 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04310397 RMS(Int)= 0.01339339 Iteration 2 RMS(Cart)= 0.00150891 RMS(Int)= 0.01334583 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.01334583 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01334583 Iteration 1 RMS(Cart)= 0.01752439 RMS(Int)= 0.00546647 Iteration 2 RMS(Cart)= 0.00716005 RMS(Int)= 0.00609046 Iteration 3 RMS(Cart)= 0.00292838 RMS(Int)= 0.00664987 Iteration 4 RMS(Cart)= 0.00119836 RMS(Int)= 0.00691659 Iteration 5 RMS(Cart)= 0.00049052 RMS(Int)= 0.00703122 Iteration 6 RMS(Cart)= 0.00020080 RMS(Int)= 0.00707901 Iteration 7 RMS(Cart)= 0.00008221 RMS(Int)= 0.00709871 Iteration 8 RMS(Cart)= 0.00003366 RMS(Int)= 0.00710680 Iteration 9 RMS(Cart)= 0.00001378 RMS(Int)= 0.00711012 Iteration 10 RMS(Cart)= 0.00000564 RMS(Int)= 0.00711147 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00711203 Iteration 12 RMS(Cart)= 0.00000095 RMS(Int)= 0.00711226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332147 0.289948 0.422192 2 8 0 0.582382 -0.749157 0.757212 3 6 0 1.538296 -0.433152 1.698617 4 6 0 1.207374 0.162882 2.920533 5 6 0 2.213500 0.438570 3.847218 6 6 0 3.544492 0.123627 3.563699 7 6 0 3.867104 -0.467560 2.340126 8 6 0 2.869615 -0.737892 1.402906 9 1 0 3.100066 -1.191476 0.443744 10 1 0 4.900402 -0.713395 2.109111 11 1 0 4.323361 0.338454 4.289927 12 1 0 1.953025 0.895398 4.798588 13 1 0 0.170829 0.393260 3.148822 14 1 0 -0.953069 0.590258 1.277028 15 1 0 0.195970 1.174144 0.039125 16 1 0 -0.979777 -0.113910 -0.359600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424198 0.000000 3 C 2.377119 1.378360 0.000000 4 C 2.937342 2.429483 1.399230 0.000000 5 C 4.270036 3.690444 2.415012 1.395363 0.000000 6 C 4.992500 4.172795 2.795238 2.424319 1.396822 7 C 4.678248 3.657091 2.415795 2.794369 2.413877 8 C 3.502790 2.376654 1.397398 2.424383 2.790915 9 H 3.738338 2.575392 2.142169 3.398684 3.876426 10 H 5.588556 4.524843 3.398646 3.881330 3.401100 11 H 6.052726 5.259078 3.881604 3.408144 2.158131 12 H 4.974075 4.573396 3.398068 2.149341 1.087035 13 H 2.774558 2.682218 2.157781 1.086101 2.159239 14 H 1.098396 2.102820 2.726171 2.747958 4.081182 15 H 1.098841 2.089031 2.671920 3.216847 4.371850 16 H 1.092577 2.022659 3.267854 3.952153 5.310326 6 7 8 9 10 6 C 0.000000 7 C 1.396680 0.000000 8 C 2.422127 1.395150 0.000000 9 H 3.414840 2.169946 1.085743 0.000000 10 H 2.157528 1.086971 2.150214 2.498643 0.000000 11 H 1.086368 2.158600 3.406873 4.316279 2.489041 12 H 2.157162 3.400793 3.877941 4.963408 4.302155 13 H 3.409755 3.880394 3.407517 4.290602 4.967348 14 H 5.067017 5.048091 4.048795 4.505202 6.054337 15 H 4.973812 4.633252 3.558674 3.767446 5.475338 16 H 5.993139 5.559303 4.279439 4.295536 6.405499 11 12 13 14 15 11 H 0.000000 12 H 2.487452 0.000000 13 H 4.306814 2.479938 0.000000 14 H 6.081257 4.576011 2.192161 0.000000 15 H 5.983566 5.081086 3.206342 1.787070 0.000000 16 H 7.067249 6.018882 3.726948 1.781886 1.788979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8937823 1.5564130 1.2303149 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0062364157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767314879 A.U. after 12 cycles Convg = 0.7832D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975916 -0.000592451 0.000797492 2 8 0.002160699 0.000633554 -0.000846591 3 6 -0.002240311 0.003168161 -0.001173889 4 6 0.000623932 -0.000399830 0.000782441 5 6 0.000375242 -0.000380676 -0.000054972 6 6 -0.000049075 0.000333327 0.000246880 7 6 -0.000607918 -0.000259336 0.000015429 8 6 0.000108737 -0.001949889 0.000471279 9 1 -0.000016054 0.000078920 -0.000003245 10 1 -0.000057996 0.000078309 -0.000071418 11 1 -0.000018098 0.000017172 -0.000013113 12 1 0.000026191 0.000036627 -0.000037917 13 1 0.000767486 0.000039638 0.000609794 14 1 -0.000183741 -0.000322963 -0.001234806 15 1 -0.000033190 -0.000410920 0.000339550 16 1 0.000120013 -0.000069643 0.000173086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168161 RMS 0.000832205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004437208 RMS 0.000938177 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00321 0.01787 0.01903 0.01963 0.02287 Eigenvalues --- 0.02303 0.02371 0.02561 0.02648 0.02788 Eigenvalues --- 0.09944 0.10756 0.14014 0.14173 0.15141 Eigenvalues --- 0.15343 0.15936 0.16009 0.18534 0.19354 Eigenvalues --- 0.20491 0.21401 0.22126 0.23195 0.25172 Eigenvalues --- 0.33545 0.33831 0.34208 0.34980 0.35193 Eigenvalues --- 0.35291 0.35447 0.35803 0.36321 0.39671 Eigenvalues --- 0.41422 0.42407 0.45828 0.46795 0.47249 Eigenvalues --- 0.498011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.64204269D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.00772 1.00772 Iteration 1 RMS(Cart)= 0.07273511 RMS(Int)= 0.00689782 Iteration 2 RMS(Cart)= 0.00478948 RMS(Int)= 0.00600912 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00600911 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00600911 Iteration 1 RMS(Cart)= 0.04225322 RMS(Int)= 0.01312007 Iteration 2 RMS(Cart)= 0.01733544 RMS(Int)= 0.01460986 Iteration 3 RMS(Cart)= 0.00708436 RMS(Int)= 0.01595241 Iteration 4 RMS(Cart)= 0.00289792 RMS(Int)= 0.01659322 Iteration 5 RMS(Cart)= 0.00118606 RMS(Int)= 0.01686876 Iteration 6 RMS(Cart)= 0.00048555 RMS(Int)= 0.01698365 Iteration 7 RMS(Cart)= 0.00019880 RMS(Int)= 0.01703103 Iteration 8 RMS(Cart)= 0.00008140 RMS(Int)= 0.01705049 Iteration 9 RMS(Cart)= 0.00003333 RMS(Int)= 0.01705846 Iteration 10 RMS(Cart)= 0.00001365 RMS(Int)= 0.01706173 Iteration 11 RMS(Cart)= 0.00000559 RMS(Int)= 0.01706307 Iteration 12 RMS(Cart)= 0.00000229 RMS(Int)= 0.01706362 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.01706384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69134 -0.00035 -0.00059 -0.00021 0.00392 2.69526 R2 2.07567 -0.00095 -0.00128 0.00018 0.00511 2.08078 R3 2.07651 -0.00046 -0.00110 0.00006 0.00484 2.08135 R4 2.06467 -0.00017 -0.00027 0.00004 0.00100 2.06567 R5 2.60472 -0.00005 -0.00001 -0.00006 0.00057 2.60529 R6 2.64416 0.00101 0.00023 0.00001 0.00049 2.64465 R7 2.64070 0.00023 0.00022 0.00004 0.00012 2.64082 R8 2.63685 0.00014 -0.00008 0.00006 0.00016 2.63701 R9 2.05243 -0.00060 -0.00010 -0.00002 0.00056 2.05300 R10 2.63961 -0.00061 -0.00039 -0.00005 0.00066 2.64027 R11 2.05420 -0.00002 -0.00008 0.00002 0.00035 2.05455 R12 2.63934 -0.00023 -0.00043 0.00000 0.00042 2.63976 R13 2.05294 -0.00002 -0.00003 0.00001 0.00012 2.05306 R14 2.63645 -0.00036 -0.00004 -0.00001 0.00019 2.63664 R15 2.05408 -0.00006 -0.00010 0.00003 0.00029 2.05437 R16 2.05176 -0.00003 -0.00003 0.00000 0.00017 2.05193 A1 1.95995 0.00100 -0.00016 0.00008 0.00023 1.96019 A2 1.93957 -0.00031 -0.00065 0.00037 0.00126 1.94083 A3 1.85382 -0.00044 0.00076 -0.00027 -0.00207 1.85175 A4 1.89969 0.00007 -0.00014 0.00012 -0.00003 1.89966 A5 1.89955 -0.00052 0.00005 -0.00020 0.00095 1.90049 A6 1.91014 0.00018 0.00017 -0.00011 -0.00039 1.90975 A7 2.02497 0.00444 0.00064 -0.00037 -0.00191 2.02306 A8 2.12949 0.00407 0.00005 -0.00020 -0.00042 2.12907 A9 2.05578 -0.00312 -0.00037 0.00026 0.00001 2.05579 A10 2.09788 -0.00096 -0.00138 -0.00006 0.00044 2.09832 A11 2.08701 0.00019 0.00084 -0.00002 -0.00039 2.08662 A12 2.09396 0.00070 -0.00041 0.00004 0.00028 2.09423 A13 2.10209 -0.00088 -0.00039 -0.00002 0.00008 2.10217 A14 2.10334 0.00030 -0.00002 0.00005 -0.00005 2.10329 A15 2.08459 -0.00013 0.00016 -0.00009 -0.00015 2.08445 A16 2.09523 -0.00016 -0.00016 0.00003 0.00018 2.09541 A17 2.08674 -0.00030 -0.00027 -0.00003 0.00014 2.08688 A18 2.09773 0.00014 0.00011 0.00002 -0.00011 2.09762 A19 2.09871 0.00016 0.00014 0.00000 -0.00010 2.09862 A20 2.10062 0.00035 0.00014 -0.00001 -0.00013 2.10049 A21 2.09613 -0.00012 -0.00007 0.00004 0.00009 2.09622 A22 2.08641 -0.00023 -0.00005 -0.00003 -0.00014 2.08627 A23 2.09064 0.00043 0.00074 0.00006 -0.00018 2.09046 A24 2.07175 -0.00023 -0.00036 0.00002 0.00031 2.07206 A25 2.12075 -0.00020 -0.00035 -0.00008 -0.00009 2.12066 D1 -1.11144 -0.00079 0.00625 -0.00508 0.00100 -1.11043 D2 1.02119 -0.00022 0.00549 -0.00461 0.00205 1.02324 D3 3.09725 -0.00044 0.00580 -0.00471 0.00102 3.09827 D4 0.87267 -0.00058 0.17588 0.00000 0.00000 0.87267 D5 -2.27809 -0.00179 0.12162 0.00074 0.00884 -2.26925 D6 3.12096 -0.00070 -0.03007 0.00058 0.00139 3.12235 D7 -0.00361 -0.00069 -0.03276 0.00016 0.00325 -0.00035 D8 -0.01125 0.00055 0.02543 -0.00019 -0.00766 -0.01891 D9 -3.13582 0.00056 0.02273 -0.00060 -0.00580 3.14157 D10 -3.11293 0.00062 0.02783 -0.00049 -0.00102 -3.11395 D11 0.01899 0.00072 0.03192 -0.00099 0.01292 0.03191 D12 0.01967 -0.00055 -0.02535 0.00024 0.00766 0.02733 D13 -3.13160 -0.00044 6.31044 -0.00026 0.02160 -3.10999 D14 -0.00054 -0.00018 -0.01001 -0.00016 -0.00059 -0.00113 D15 -3.13430 -0.00016 -0.00688 0.00018 0.00162 -3.13268 D16 3.12395 -0.00018 -0.00731 0.00026 -0.00246 3.12149 D17 -0.00981 -0.00016 -0.00418 0.00060 -0.00025 -0.01006 D18 0.00383 -0.00018 -0.00542 0.00045 0.00877 0.01260 D19 -3.13911 -0.00001 0.00154 0.00020 -0.00294 3.14114 D20 3.13754 -0.00020 -0.00857 0.00010 0.00654 -3.13910 D21 -0.00539 -0.00003 -0.00160 -0.00015 -0.00516 -0.01056 D22 0.00466 0.00019 0.00554 -0.00039 -0.00878 -0.00412 D23 3.13819 0.00015 -6.32344 -0.00001 -0.02278 3.11541 D24 -3.13559 0.00001 -0.00143 -0.00014 0.00294 -3.13265 D25 -0.00205 -0.00002 0.00129 0.00024 -0.01106 -0.01312 D26 -0.01637 0.00017 0.00979 0.00005 0.00061 -0.01576 D27 3.13518 0.00006 0.00559 0.00056 -0.01373 3.12145 D28 3.13324 0.00020 0.00709 -0.00033 0.01453 -3.13541 D29 0.00160 0.00009 0.00288 0.00018 0.00019 0.00179 Item Value Threshold Converged? Maximum Force 0.004437 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.021654 0.001800 NO RMS Displacement 0.005866 0.001200 NO Predicted change in Energy=-9.589632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330058 0.289536 0.422256 2 8 0 0.579623 -0.755474 0.760903 3 6 0 1.536242 -0.439987 1.702208 4 6 0 1.206170 0.162327 2.921570 5 6 0 2.212874 0.438702 3.847548 6 6 0 3.543185 0.117596 3.566041 7 6 0 3.865884 -0.470831 2.340908 8 6 0 2.867800 -0.741893 1.404385 9 1 0 3.099778 -1.181742 0.439112 10 1 0 4.901146 -0.701936 2.102866 11 1 0 4.322814 0.335512 4.290630 12 1 0 1.953103 0.899025 4.797636 13 1 0 0.169761 0.395399 3.149164 14 1 0 -0.950481 0.597364 1.278260 15 1 0 0.203202 1.171566 0.033999 16 1 0 -0.979622 -0.115165 -0.358237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426270 0.000000 3 C 2.377721 1.378661 0.000000 4 C 2.936452 2.429692 1.399490 0.000000 5 C 4.268651 3.690655 2.415037 1.395446 0.000000 6 C 4.991489 4.172979 2.795101 2.424662 1.397170 7 C 4.676036 3.657451 2.415806 2.795020 2.414468 8 C 3.500675 2.376975 1.397460 2.424970 2.791375 9 H 3.732120 2.576128 2.142489 3.399246 3.876838 10 H 5.583276 4.525406 3.398783 3.882020 3.401732 11 H 6.051087 5.259344 3.881535 3.408488 2.158430 12 H 4.972751 4.573732 3.398293 2.149478 1.087219 13 H 2.774357 2.682590 2.158430 1.086400 2.159612 14 H 1.101102 2.106905 2.727567 2.746064 4.078385 15 H 1.101402 2.093696 2.675261 3.219096 4.372531 16 H 1.093107 2.023293 3.268106 3.951180 5.309182 6 7 8 9 10 6 C 0.000000 7 C 1.396900 0.000000 8 C 2.422317 1.395249 0.000000 9 H 3.415051 2.170056 1.085833 0.000000 10 H 2.157909 1.087126 2.150342 2.498644 0.000000 11 H 1.086434 2.158793 3.407092 4.316488 2.489393 12 H 2.157735 3.401580 3.878586 4.963989 4.303002 13 H 3.410418 3.881360 3.408387 4.291475 4.968389 14 H 5.065290 5.046547 4.048307 4.502664 6.050595 15 H 4.974100 4.629745 3.555189 3.753975 5.464513 16 H 5.992488 5.557950 4.278116 4.291253 6.401934 11 12 13 14 15 11 H 0.000000 12 H 2.487998 0.000000 13 H 4.307479 2.480202 0.000000 14 H 6.078699 4.572506 2.189981 0.000000 15 H 5.982399 5.082192 3.210578 1.791334 0.000000 16 H 7.066180 6.017681 3.726073 1.785124 1.791255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8872085 1.5567560 1.2307984 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9327951539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767218839 A.U. after 10 cycles Convg = 0.7576D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846178 -0.000116668 0.001256229 2 8 0.001453313 0.001855217 -0.000906605 3 6 -0.002246318 0.003683547 -0.001380319 4 6 0.000643565 -0.000898219 0.000918698 5 6 0.000428602 -0.000958590 0.000157279 6 6 -0.000108480 0.000963209 -0.000100506 7 6 -0.000569931 0.000313493 -0.000106722 8 6 0.000155291 -0.001398146 0.000355425 9 1 -0.000127202 -0.000404289 0.000276457 10 1 -0.000222406 -0.000463541 0.000224710 11 1 -0.000065484 -0.000079327 -0.000002899 12 1 0.000092153 -0.000011506 -0.000144062 13 1 0.000986908 0.000009245 0.000539237 14 1 0.000848400 -0.000866862 -0.002619155 15 1 -0.000656767 -0.001810580 0.001032378 16 1 0.000234532 0.000183015 0.000499856 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683547 RMS 0.001032853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004857293 RMS 0.001100107 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 9.60D-05 DEPred=-9.59D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 4.75D-02 DXMaxT set to 6.56D-02 ITU= -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05474810 RMS(Int)= 0.00101525 Iteration 2 RMS(Cart)= 0.00168664 RMS(Int)= 0.00008297 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00008297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008297 Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000609 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000633 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69526 -0.00169 0.00000 -0.01739 -0.01739 2.67787 R2 2.08078 -0.00276 0.00000 -0.02840 -0.02840 2.05238 R3 2.08135 -0.00213 0.00000 -0.02194 -0.02194 2.05941 R4 2.06567 -0.00056 0.00000 -0.00580 -0.00580 2.05988 R5 2.60529 -0.00004 0.00000 -0.00040 -0.00040 2.60490 R6 2.64465 0.00078 0.00000 0.00800 0.00801 2.65266 R7 2.64082 0.00011 0.00000 0.00111 0.00112 2.64194 R8 2.63701 0.00006 0.00000 0.00064 0.00064 2.63765 R9 2.05300 -0.00083 0.00000 -0.00850 -0.00850 2.04450 R10 2.64027 -0.00092 0.00000 -0.00949 -0.00950 2.63077 R11 2.05455 -0.00015 0.00000 -0.00156 -0.00156 2.05298 R12 2.63976 -0.00047 0.00000 -0.00479 -0.00480 2.63496 R13 2.05306 -0.00006 0.00000 -0.00067 -0.00067 2.05240 R14 2.63664 -0.00041 0.00000 -0.00423 -0.00423 2.63241 R15 2.05437 -0.00016 0.00000 -0.00168 -0.00168 2.05269 R16 2.05193 -0.00011 0.00000 -0.00113 -0.00113 2.05079 A1 1.96019 0.00092 0.00000 0.00947 0.00947 1.96966 A2 1.94083 -0.00066 0.00000 -0.00675 -0.00674 1.93409 A3 1.85175 -0.00012 0.00000 -0.00119 -0.00119 1.85056 A4 1.89966 0.00013 0.00000 0.00139 0.00140 1.90106 A5 1.90049 -0.00058 0.00000 -0.00599 -0.00599 1.89450 A6 1.90975 0.00028 0.00000 0.00290 0.00289 1.91264 A7 2.02306 0.00486 0.00000 0.05000 0.05000 2.07306 A8 2.12907 0.00423 0.00000 0.04352 0.04346 2.17253 A9 2.05579 -0.00313 0.00000 -0.03226 -0.03230 2.02349 A10 2.09832 -0.00109 0.00000 -0.01126 -0.01128 2.08704 A11 2.08662 0.00027 0.00000 0.00274 0.00274 2.08937 A12 2.09423 0.00065 0.00000 0.00665 0.00665 2.10088 A13 2.10217 -0.00091 0.00000 -0.00938 -0.00939 2.09279 A14 2.10329 0.00033 0.00000 0.00336 0.00335 2.10664 A15 2.08445 -0.00011 0.00000 -0.00114 -0.00114 2.08331 A16 2.09541 -0.00021 0.00000 -0.00221 -0.00221 2.09320 A17 2.08688 -0.00033 0.00000 -0.00335 -0.00337 2.08351 A18 2.09762 0.00015 0.00000 0.00156 0.00156 2.09918 A19 2.09862 0.00018 0.00000 0.00185 0.00185 2.10047 A20 2.10049 0.00037 0.00000 0.00377 0.00376 2.10426 A21 2.09622 -0.00015 0.00000 -0.00153 -0.00153 2.09469 A22 2.08627 -0.00021 0.00000 -0.00218 -0.00218 2.08409 A23 2.09046 0.00048 0.00000 0.00494 0.00495 2.09542 A24 2.07206 -0.00029 0.00000 -0.00296 -0.00297 2.06909 A25 2.12066 -0.00019 0.00000 -0.00197 -0.00198 2.11867 D1 -1.11043 -0.00071 0.00000 -0.00727 -0.00726 -1.11770 D2 1.02324 -0.00035 0.00000 -0.00360 -0.00361 1.01963 D3 3.09827 -0.00044 0.00000 -0.00450 -0.00449 3.09378 D4 0.87267 -0.00039 0.00000 0.00000 0.00000 0.87267 D5 -2.26925 -0.00188 0.00000 -0.01656 -0.01667 -2.28592 D6 3.12235 -0.00080 0.00000 -0.00891 -0.00920 3.11315 D7 -0.00035 -0.00081 0.00000 -0.00912 -0.00936 -0.00971 D8 -0.01891 0.00073 0.00000 0.00805 0.00803 -0.01088 D9 3.14157 0.00071 0.00000 0.00784 0.00788 -3.13374 D10 -3.11395 0.00072 0.00000 0.00808 0.00770 -3.10625 D11 0.03191 0.00051 0.00000 0.00599 0.00567 0.03758 D12 0.02733 -0.00074 0.00000 -0.00817 -0.00809 0.01924 D13 -3.10999 -0.00095 0.00000 -0.01026 -0.01012 -3.12011 D14 -0.00113 -0.00014 0.00000 -0.00167 -0.00173 -0.00286 D15 -3.13268 -0.00019 0.00000 -0.00209 -0.00210 -3.13477 D16 3.12149 -0.00011 0.00000 -0.00127 -0.00140 3.12009 D17 -0.01006 -0.00016 0.00000 -0.00170 -0.00177 -0.01182 D18 0.01260 -0.00042 0.00000 -0.00441 -0.00438 0.00822 D19 3.14114 0.00009 0.00000 0.00097 0.00100 -3.14104 D20 -3.13910 -0.00037 0.00000 -0.00398 -0.00401 3.14008 D21 -0.01056 0.00014 0.00000 0.00140 0.00137 -0.00919 D22 -0.00412 0.00041 0.00000 0.00429 0.00433 0.00021 D23 3.11541 0.00070 0.00000 0.00743 0.00741 3.12282 D24 -3.13265 -0.00010 0.00000 -0.00109 -0.00106 -3.13370 D25 -0.01312 0.00020 0.00000 0.00205 0.00202 -0.01110 D26 -0.01576 0.00015 0.00000 0.00182 0.00177 -0.01399 D27 3.12145 0.00037 0.00000 0.00397 0.00385 3.12530 D28 -3.13541 -0.00014 0.00000 -0.00130 -0.00130 -3.13671 D29 0.00179 0.00008 0.00000 0.00084 0.00079 0.00258 Item Value Threshold Converged? Maximum Force 0.004857 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.179078 0.001800 NO RMS Displacement 0.054329 0.001200 NO Predicted change in Energy=-3.484376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351401 0.274572 0.374570 2 8 0 0.588689 -0.712568 0.761703 3 6 0 1.523672 -0.397279 1.724267 4 6 0 1.221621 0.187968 2.963906 5 6 0 2.245158 0.434354 3.880358 6 6 0 3.563386 0.102683 3.579803 7 6 0 3.859375 -0.472541 2.344592 8 6 0 2.849750 -0.715150 1.416003 9 1 0 3.066996 -1.148373 0.444997 10 1 0 4.886670 -0.719364 2.092293 11 1 0 4.354333 0.297018 4.298280 12 1 0 2.004171 0.881644 4.840620 13 1 0 0.198985 0.432520 3.218698 14 1 0 -1.015361 0.565008 1.183496 15 1 0 0.153616 1.162851 -0.004333 16 1 0 -0.948236 -0.173342 -0.420004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417070 0.000000 3 C 2.406027 1.378452 0.000000 4 C 3.030934 2.461963 1.403728 0.000000 5 C 4.365570 3.712859 2.420926 1.395786 0.000000 6 C 5.062472 4.177935 2.802393 2.422905 1.392144 7 C 4.708482 3.641502 2.417845 2.788829 2.405563 8 C 3.508775 2.353829 1.398052 2.421245 2.785666 9 H 3.703400 2.536185 2.140683 3.396486 3.870678 10 H 5.601417 4.499239 3.398372 3.874989 3.392024 11 H 6.126985 5.263717 3.888474 3.406807 2.154563 12 H 5.085555 4.602463 3.402672 2.148401 1.086392 13 H 2.901196 2.738598 2.162565 1.081901 2.150493 14 H 1.086074 2.093582 2.768595 2.883766 4.233334 15 H 1.089794 2.072028 2.701688 3.301738 4.471697 16 H 1.090039 2.012296 3.279996 4.036046 5.390748 6 7 8 9 10 6 C 0.000000 7 C 1.394359 0.000000 8 C 2.420776 1.393011 0.000000 9 H 3.411532 2.166351 1.085233 0.000000 10 H 2.153955 1.086237 2.146259 2.491756 0.000000 11 H 1.086081 2.157337 3.405257 4.312098 2.486522 12 H 2.151184 3.392014 3.872048 4.957022 4.292473 13 H 3.399763 3.870614 3.404910 4.291635 4.956815 14 H 5.188541 5.117392 4.078228 4.488506 6.108149 15 H 5.059300 4.682372 3.579578 3.745856 5.508209 16 H 6.035675 5.553885 4.253137 4.221493 6.376198 11 12 13 14 15 11 H 0.000000 12 H 2.481770 0.000000 13 H 4.295437 2.468003 0.000000 14 H 6.213478 4.753145 2.373655 0.000000 15 H 6.075209 5.193958 3.305053 1.770554 0.000000 16 H 7.113416 6.124040 3.863073 1.766600 1.781087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9656216 1.5294554 1.2137991 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4395818312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766876086 A.U. after 12 cycles Convg = 0.4292D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001808325 -0.002357686 -0.000377940 2 8 0.002481788 -0.004611456 0.003301385 3 6 0.000450981 0.004060397 -0.001854818 4 6 -0.000863853 -0.002180941 -0.004707793 5 6 -0.002132286 -0.000164458 0.000474512 6 6 0.002002525 0.000608337 0.000730261 7 6 0.001509476 -0.000692140 -0.001553038 8 6 0.000871923 -0.000936114 0.000937743 9 1 -0.000108489 -0.000398953 -0.000111006 10 1 0.000513949 -0.000522915 -0.000023221 11 1 0.000167033 -0.000028287 0.000107672 12 1 -0.000534773 0.000268192 0.000241776 13 1 -0.002966779 0.000802430 0.000058184 14 1 -0.004592311 0.001728295 0.006434680 15 1 0.002065955 0.004929464 -0.002186497 16 1 -0.000673463 -0.000504166 -0.001471900 ------------------------------------------------------------------- Cartesian Forces: Max 0.006434680 RMS 0.002164203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009139000 RMS 0.002363442 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.71283. Iteration 1 RMS(Cart)= 0.03758100 RMS(Int)= 0.00044513 Iteration 2 RMS(Cart)= 0.00104110 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000804 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67787 0.00291 0.00960 0.00000 0.00960 2.68748 R2 2.05238 0.00806 0.01660 0.00000 0.01660 2.06898 R3 2.05941 0.00574 0.01219 0.00000 0.01219 2.07160 R4 2.05988 0.00165 0.00342 0.00000 0.00342 2.06329 R5 2.60490 -0.00453 -0.00012 0.00000 -0.00012 2.60477 R6 2.65266 -0.00440 -0.00606 0.00000 -0.00606 2.64660 R7 2.64194 0.00160 -0.00088 0.00000 -0.00088 2.64105 R8 2.63765 0.00028 -0.00057 0.00000 -0.00057 2.63708 R9 2.04450 0.00300 0.00566 0.00000 0.00566 2.05015 R10 2.63077 0.00353 0.00630 0.00000 0.00630 2.63707 R11 2.05298 0.00044 0.00087 0.00000 0.00087 2.05385 R12 2.63496 0.00231 0.00313 0.00000 0.00313 2.63808 R13 2.05240 0.00019 0.00039 0.00000 0.00039 2.05278 R14 2.63241 0.00073 0.00288 0.00000 0.00288 2.63529 R15 2.05269 0.00061 0.00099 0.00000 0.00099 2.05368 R16 2.05079 0.00024 0.00069 0.00000 0.00069 2.05148 A1 1.96966 -0.00122 -0.00692 0.00000 -0.00692 1.96274 A2 1.93409 0.00118 0.00391 0.00000 0.00391 1.93800 A3 1.85056 0.00007 0.00232 0.00000 0.00232 1.85289 A4 1.90106 0.00003 -0.00097 0.00000 -0.00097 1.90008 A5 1.89450 0.00039 0.00360 0.00000 0.00359 1.89810 A6 1.91264 -0.00045 -0.00178 0.00000 -0.00178 1.91086 A7 2.07306 -0.00914 -0.03428 0.00000 -0.03428 2.03878 A8 2.17253 -0.00810 -0.03068 0.00000 -0.03068 2.14186 A9 2.02349 0.00549 0.02302 0.00000 0.02302 2.04651 A10 2.08704 0.00260 0.00773 0.00000 0.00772 2.09476 A11 2.08937 -0.00065 -0.00168 0.00000 -0.00168 2.08768 A12 2.10088 -0.00026 -0.00493 0.00000 -0.00493 2.09595 A13 2.09279 0.00091 0.00663 0.00000 0.00663 2.09942 A14 2.10664 0.00004 -0.00235 0.00000 -0.00235 2.10429 A15 2.08331 -0.00049 0.00091 0.00000 0.00091 2.08422 A16 2.09320 0.00045 0.00145 0.00000 0.00145 2.09465 A17 2.08351 -0.00012 0.00230 0.00000 0.00230 2.08581 A18 2.09918 0.00012 -0.00103 0.00000 -0.00103 2.09815 A19 2.10047 0.00000 -0.00125 0.00000 -0.00125 2.09922 A20 2.10426 -0.00138 -0.00259 0.00000 -0.00259 2.10166 A21 2.09469 0.00074 0.00103 0.00000 0.00103 2.09572 A22 2.08409 0.00064 0.00166 0.00000 0.00166 2.08575 A23 2.09542 -0.00049 -0.00340 0.00000 -0.00340 2.09201 A24 2.06909 0.00012 0.00190 0.00000 0.00190 2.07099 A25 2.11867 0.00036 0.00148 0.00000 0.00148 2.12016 D1 -1.11770 -0.00024 0.00446 0.00000 0.00446 -1.11323 D2 1.01963 -0.00021 0.00111 0.00000 0.00111 1.02074 D3 3.09378 -0.00008 0.00247 0.00000 0.00247 3.09625 D4 0.87267 -0.00230 0.00000 0.00000 0.00000 0.87266 D5 -2.28592 -0.00308 0.00558 0.00000 0.00559 -2.28033 D6 3.11315 -0.00045 0.00557 0.00000 0.00560 3.11875 D7 -0.00971 -0.00064 0.00435 0.00000 0.00438 -0.00534 D8 -0.01088 0.00034 -0.00026 0.00000 -0.00026 -0.01114 D9 -3.13374 0.00014 -0.00148 0.00000 -0.00149 -3.13523 D10 -3.10625 0.00054 -0.00476 0.00000 -0.00473 -3.11098 D11 0.03758 0.00031 -0.01326 0.00000 -0.01322 0.02436 D12 0.01924 -0.00031 0.00031 0.00000 0.00030 0.01954 D13 -3.12011 -0.00054 -0.00819 0.00000 -0.00820 -3.12831 D14 -0.00286 -0.00007 0.00166 0.00000 0.00166 -0.00120 D15 -3.13477 -0.00016 0.00034 0.00000 0.00034 -3.13443 D16 3.12009 0.00011 0.00275 0.00000 0.00276 3.12285 D17 -0.01182 0.00002 0.00143 0.00000 0.00144 -0.01038 D18 0.00822 -0.00022 -0.00313 0.00000 -0.00313 0.00509 D19 -3.14104 0.00006 0.00138 0.00000 0.00138 -3.13967 D20 3.14008 -0.00014 -0.00180 0.00000 -0.00180 3.13827 D21 -0.00919 0.00015 0.00270 0.00000 0.00270 -0.00648 D22 0.00021 0.00024 0.00317 0.00000 0.00317 0.00338 D23 3.12282 0.00046 0.01096 0.00000 0.01096 3.13378 D24 -3.13370 -0.00005 -0.00134 0.00000 -0.00135 -3.13505 D25 -0.01110 0.00017 0.00645 0.00000 0.00645 -0.00465 D26 -0.01399 0.00006 -0.00170 0.00000 -0.00169 -0.01568 D27 3.12530 0.00030 0.00704 0.00000 0.00705 3.13235 D28 -3.13671 -0.00016 -0.00944 0.00000 -0.00944 3.13704 D29 0.00258 0.00008 -0.00070 0.00000 -0.00069 0.00189 Item Value Threshold Converged? Maximum Force 0.009139 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.126073 0.001800 NO RMS Displacement 0.038287 0.001200 NO Predicted change in Energy=-6.681297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338008 0.285620 0.408391 2 8 0 0.584395 -0.738708 0.758303 3 6 0 1.534285 -0.422898 1.705890 4 6 0 1.211550 0.170034 2.932974 5 6 0 2.222680 0.437286 3.856863 6 6 0 3.550078 0.117554 3.568509 7 6 0 3.865116 -0.469018 2.341506 8 6 0 2.864151 -0.731363 1.406641 9 1 0 3.090852 -1.179080 0.444000 10 1 0 4.896741 -0.715143 2.104396 11 1 0 4.332409 0.326478 4.292612 12 1 0 1.967739 0.891348 4.810842 13 1 0 0.178898 0.404535 3.168845 14 1 0 -0.971616 0.583268 1.250211 15 1 0 0.183401 1.171162 0.026687 16 1 0 -0.971250 -0.131077 -0.377420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422151 0.000000 3 C 2.385579 1.378386 0.000000 4 C 2.964457 2.438919 1.400522 0.000000 5 C 4.297916 3.697028 2.416710 1.395485 0.000000 6 C 5.013163 4.174413 2.797295 2.423917 1.395479 7 C 4.687501 3.652725 2.416383 2.792783 2.411492 8 C 3.504937 2.370165 1.397585 2.423489 2.789411 9 H 3.728766 2.564184 2.141746 3.398069 3.874789 10 H 5.592902 4.517615 3.398576 3.879525 3.398505 11 H 6.074672 5.260568 3.883580 3.407764 2.157108 12 H 5.006491 4.581899 3.399390 2.149071 1.086850 13 H 2.810950 2.698546 2.159157 1.084895 2.156731 14 H 1.094858 2.100182 2.738532 2.787233 4.125466 15 H 1.096243 2.084145 2.680604 3.241272 4.400849 16 H 1.091848 2.019682 3.271552 3.976681 5.334171 6 7 8 9 10 6 C 0.000000 7 C 1.396013 0.000000 8 C 2.421741 1.394535 0.000000 9 H 3.413899 2.168917 1.085597 0.000000 10 H 2.156505 1.086760 2.149080 2.496675 0.000000 11 H 1.086286 2.158238 3.406411 4.315088 2.488320 12 H 2.155445 3.398273 3.876252 4.961589 4.299386 13 H 3.406897 3.877602 3.406789 4.290931 4.964351 14 H 5.102658 5.068749 4.057812 4.501054 6.070677 15 H 4.998910 4.647967 3.565149 3.761788 5.485489 16 H 6.006212 5.558525 4.272414 4.274776 6.397958 11 12 13 14 15 11 H 0.000000 12 H 2.485821 0.000000 13 H 4.303557 2.476509 0.000000 14 H 6.120035 4.627399 2.244278 0.000000 15 H 6.010480 5.113736 3.234330 1.782328 0.000000 16 H 7.081480 6.049883 3.766393 1.777490 1.786715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9141389 1.5484165 1.2254161 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8309081663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767405710 A.U. after 12 cycles Convg = 0.3328D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160187 -0.001080696 0.000531811 2 8 0.002255477 -0.000886939 0.000336510 3 6 -0.001522316 0.003454363 -0.001392510 4 6 0.000158697 -0.000922415 -0.000875225 5 6 -0.000336355 -0.000321169 0.000089900 6 6 0.000522629 0.000421904 0.000387751 7 6 0.000004013 -0.000383649 -0.000429677 8 6 0.000313088 -0.001662940 0.000594697 9 1 -0.000042865 -0.000057864 -0.000034615 10 1 0.000106376 -0.000092347 -0.000053476 11 1 0.000034169 0.000004468 0.000022435 12 1 -0.000135416 0.000102693 0.000038874 13 1 -0.000341665 0.000258287 0.000395664 14 1 -0.001313298 0.000253066 0.001038418 15 1 0.000580230 0.001090824 -0.000367461 16 1 -0.000122577 -0.000177586 -0.000283097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454363 RMS 0.000850563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002246649 RMS 0.000525739 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 1 4 ITU= 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01779 0.01909 0.01958 0.02285 Eigenvalues --- 0.02296 0.02362 0.02582 0.02649 0.02786 Eigenvalues --- 0.09941 0.10768 0.14026 0.14194 0.15173 Eigenvalues --- 0.15356 0.15938 0.16010 0.18575 0.19314 Eigenvalues --- 0.20493 0.21399 0.22121 0.23248 0.27623 Eigenvalues --- 0.33460 0.33779 0.34125 0.34817 0.35196 Eigenvalues --- 0.35286 0.35513 0.35774 0.35888 0.39752 Eigenvalues --- 0.41356 0.42518 0.45950 0.46796 0.47315 Eigenvalues --- 0.508331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.40589888D-04 EMin= 3.21970036D-03 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.04900573 RMS(Int)= 0.00223537 Iteration 2 RMS(Cart)= 0.00245006 RMS(Int)= 0.00011515 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00011508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011508 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68748 0.00049 0.00001 0.00149 0.00150 2.68897 R2 2.06898 0.00163 0.00001 0.00699 0.00700 2.07598 R3 2.07160 0.00129 0.00001 0.00403 0.00404 2.07564 R4 2.06329 0.00034 0.00000 0.00149 0.00149 2.06478 R5 2.60477 -0.00153 0.00000 -0.00514 -0.00514 2.59963 R6 2.64660 -0.00064 0.00000 -0.00218 -0.00213 2.64447 R7 2.64105 0.00059 0.00000 0.00243 0.00248 2.64353 R8 2.63708 0.00017 0.00000 0.00111 0.00111 2.63819 R9 2.05015 0.00047 0.00000 0.00152 0.00152 2.05168 R10 2.63707 0.00058 0.00000 0.00082 0.00078 2.63785 R11 2.05385 0.00011 0.00000 0.00044 0.00044 2.05429 R12 2.63808 0.00052 0.00000 0.00192 0.00187 2.63996 R13 2.05278 0.00004 0.00000 0.00011 0.00011 2.05289 R14 2.63529 -0.00005 0.00000 -0.00084 -0.00084 2.63445 R15 2.05368 0.00013 0.00000 0.00050 0.00050 2.05418 R16 2.05148 0.00004 0.00000 0.00022 0.00022 2.05170 A1 1.96274 0.00029 0.00000 0.00079 0.00078 1.96352 A2 1.93800 0.00012 0.00000 0.00216 0.00216 1.94015 A3 1.85289 -0.00028 0.00000 -0.00144 -0.00144 1.85145 A4 1.90008 0.00007 0.00000 0.00232 0.00231 1.90239 A5 1.89810 -0.00023 0.00000 -0.00385 -0.00385 1.89425 A6 1.91086 0.00001 0.00000 -0.00025 -0.00025 1.91061 A7 2.03878 0.00009 -0.00002 -0.00003 -0.00005 2.03873 A8 2.14186 0.00034 -0.00002 0.00215 0.00154 2.14339 A9 2.04651 -0.00050 0.00001 -0.00259 -0.00316 2.04335 A10 2.09476 0.00015 0.00000 -0.00015 -0.00054 2.09422 A11 2.08768 -0.00008 0.00000 -0.00072 -0.00065 2.08704 A12 2.09595 0.00040 0.00000 0.00443 0.00437 2.10032 A13 2.09942 -0.00032 0.00000 -0.00357 -0.00362 2.09580 A14 2.10429 0.00021 0.00000 0.00184 0.00182 2.10610 A15 2.08422 -0.00023 0.00000 -0.00271 -0.00270 2.08152 A16 2.09465 0.00002 0.00000 0.00085 0.00086 2.09550 A17 2.08581 -0.00024 0.00000 -0.00139 -0.00146 2.08435 A18 2.09815 0.00012 0.00000 0.00084 0.00086 2.09901 A19 2.09922 0.00011 0.00000 0.00057 0.00059 2.09981 A20 2.10166 -0.00015 0.00000 -0.00065 -0.00067 2.10099 A21 2.09572 0.00013 0.00000 0.00097 0.00097 2.09669 A22 2.08575 0.00003 0.00000 -0.00028 -0.00027 2.08548 A23 2.09201 0.00012 0.00000 0.00144 0.00151 2.09353 A24 2.07099 -0.00011 0.00000 -0.00158 -0.00162 2.06937 A25 2.12016 -0.00001 0.00000 0.00016 0.00012 2.12028 D1 -1.11323 -0.00060 0.00000 -0.10857 -0.10857 -1.22180 D2 1.02074 -0.00022 0.00000 -0.10342 -0.10342 0.91732 D3 3.09625 -0.00031 0.00000 -0.10341 -0.10341 2.99284 D4 0.87266 -0.00118 0.00000 0.00000 0.00000 0.87266 D5 -2.28033 -0.00225 0.00000 -0.06037 -0.06035 -2.34067 D6 3.11875 -0.00063 0.00000 -0.03338 -0.03345 3.08529 D7 -0.00534 -0.00068 0.00000 -0.04270 -0.04278 -0.04812 D8 -0.01114 0.00048 0.00000 0.02862 0.02860 0.01746 D9 -3.13523 0.00042 0.00000 0.01929 0.01927 -3.11595 D10 -3.11098 0.00057 0.00000 0.03073 0.03062 -3.08035 D11 0.02436 0.00058 -0.00001 0.03345 0.03336 0.05772 D12 0.01954 -0.00046 0.00000 -0.02792 -0.02792 -0.00838 D13 -3.12831 -0.00046 0.00000 -0.02519 -0.02518 3.12969 D14 -0.00120 -0.00015 0.00000 -0.01193 -0.01195 -0.01315 D15 -3.13443 -0.00016 0.00000 -0.00882 -0.00882 3.13993 D16 3.12285 -0.00008 0.00000 -0.00251 -0.00256 3.12029 D17 -0.01038 -0.00010 0.00000 0.00061 0.00057 -0.00982 D18 0.00509 -0.00019 0.00000 -0.00542 -0.00542 -0.00033 D19 -3.13967 0.00001 0.00000 0.00160 0.00161 -3.13806 D20 3.13827 -0.00017 0.00000 -0.00856 -0.00859 3.12969 D21 -0.00648 0.00003 0.00000 -0.00154 -0.00156 -0.00804 D22 0.00338 0.00020 0.00000 0.00617 0.00618 0.00956 D23 3.13378 0.00024 0.00001 0.01066 0.01066 -3.13875 D24 -3.13505 0.00000 0.00000 -0.00085 -0.00085 -3.13590 D25 -0.00465 0.00004 0.00000 0.00364 0.00363 -0.00102 D26 -0.01568 0.00013 0.00000 0.01049 0.01046 -0.00522 D27 3.13235 0.00012 0.00000 0.00769 0.00765 3.14000 D28 3.13704 0.00009 -0.00001 0.00602 0.00601 -3.14014 D29 0.00189 0.00009 0.00000 0.00322 0.00320 0.00508 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.192459 0.001800 NO RMS Displacement 0.049273 0.001200 NO Predicted change in Energy=-2.303200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356303 0.275182 0.414714 2 8 0 0.594835 -0.726704 0.755782 3 6 0 1.544529 -0.387805 1.691563 4 6 0 1.222374 0.197571 2.921138 5 6 0 2.233758 0.452223 3.849186 6 6 0 3.558882 0.114630 3.568849 7 6 0 3.870533 -0.484292 2.345824 8 6 0 2.870040 -0.733042 1.407407 9 1 0 3.092270 -1.196160 0.450901 10 1 0 4.898236 -0.754353 2.116654 11 1 0 4.340190 0.312784 4.297159 12 1 0 1.977941 0.908548 4.802119 13 1 0 0.192149 0.445958 3.157118 14 1 0 -1.061033 0.481423 1.231816 15 1 0 0.140204 1.211396 0.125878 16 1 0 -0.917183 -0.117360 -0.436860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422943 0.000000 3 C 2.383917 1.375666 0.000000 4 C 2.963175 2.436566 1.399394 0.000000 5 C 4.305271 3.693926 2.415786 1.396072 0.000000 6 C 5.030211 4.172142 2.798976 2.426042 1.395892 7 C 4.708730 3.649274 2.418194 2.794400 2.411678 8 C 3.522960 2.366688 1.398896 2.423267 2.787830 9 H 3.749508 2.559399 2.142004 3.397215 3.873313 10 H 5.618428 4.513536 3.400355 3.881407 3.399550 11 H 6.093590 5.258286 3.885315 3.409910 2.158050 12 H 5.009908 4.578196 3.397637 2.148129 1.087085 13 H 2.801918 2.702537 2.161468 1.085701 2.155728 14 H 1.098561 2.104300 2.784938 2.854528 4.207983 15 H 1.098381 2.087989 2.642148 3.164240 4.338471 16 H 1.092636 2.019874 3.265479 3.994125 5.350051 6 7 8 9 10 6 C 0.000000 7 C 1.397005 0.000000 8 C 2.421752 1.394091 0.000000 9 H 3.414308 2.168683 1.085711 0.000000 10 H 2.158210 1.087026 2.148736 2.496286 0.000000 11 H 1.086343 2.159540 3.406722 4.316007 2.490943 12 H 2.156533 3.399307 3.874884 4.960305 4.301753 13 H 3.407961 3.879958 3.409197 4.293118 4.966948 14 H 5.190364 5.147229 4.118142 4.546871 6.150039 15 H 4.974365 4.660352 3.588198 3.823174 5.519623 16 H 6.011214 5.549793 4.257164 4.245897 6.383205 11 12 13 14 15 11 H 0.000000 12 H 2.487999 0.000000 13 H 4.303914 2.471654 0.000000 14 H 6.212727 4.707957 2.297501 0.000000 15 H 5.987234 5.033510 3.126821 1.788555 0.000000 16 H 7.087731 6.072984 3.803239 1.778684 1.788948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9409239 1.5449740 1.2202304 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7164769438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767627801 A.U. after 11 cycles Convg = 0.8068D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001216123 -0.000254622 0.000973290 2 8 0.001722285 0.001931001 -0.002168249 3 6 -0.000715450 -0.003188915 0.001752820 4 6 0.000286625 0.001827286 -0.000520687 5 6 -0.000005701 0.000008100 0.000095530 6 6 -0.000061793 0.000018788 0.000043775 7 6 -0.000144732 0.000109024 -0.000061015 8 6 -0.000055219 -0.000086718 -0.000148642 9 1 -0.000026133 0.000009269 0.000010042 10 1 -0.000060288 0.000007626 0.000038222 11 1 -0.000039373 -0.000002852 -0.000009328 12 1 0.000098554 0.000023422 -0.000014163 13 1 0.000012298 -0.000026686 -0.000159702 14 1 0.000391360 -0.000153506 -0.000097157 15 1 -0.000248745 -0.000295201 0.000214601 16 1 0.000062434 0.000073986 0.000050662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188915 RMS 0.000814648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002653416 RMS 0.000427802 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 DE= -2.22D-04 DEPred=-2.30D-04 R= 9.64D-01 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.1032D-01 6.3884D-01 Trust test= 9.64D-01 RLast= 2.13D-01 DXMaxT set to 1.10D-01 ITU= 1 0 0 -1 0 Eigenvalues --- 0.00322 0.01779 0.01911 0.01954 0.02264 Eigenvalues --- 0.02327 0.02362 0.02593 0.02659 0.02789 Eigenvalues --- 0.09944 0.10769 0.14040 0.14193 0.15186 Eigenvalues --- 0.15376 0.15939 0.16010 0.18618 0.19367 Eigenvalues --- 0.20497 0.21410 0.22120 0.23215 0.26629 Eigenvalues --- 0.33499 0.33955 0.34151 0.34905 0.35196 Eigenvalues --- 0.35287 0.35503 0.35849 0.36329 0.39766 Eigenvalues --- 0.41432 0.42577 0.46142 0.46800 0.47349 Eigenvalues --- 0.496721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.23133011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00240 -0.00240 Iteration 1 RMS(Cart)= 0.00505505 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68897 -0.00004 0.00000 -0.00006 -0.00006 2.68891 R2 2.07598 -0.00035 0.00002 -0.00073 -0.00071 2.07527 R3 2.07564 -0.00042 0.00001 -0.00113 -0.00112 2.07452 R4 2.06478 -0.00010 0.00000 -0.00023 -0.00023 2.06456 R5 2.59963 -0.00011 -0.00001 -0.00046 -0.00047 2.59916 R6 2.64447 0.00016 -0.00001 0.00033 0.00032 2.64480 R7 2.64353 -0.00021 0.00001 -0.00036 -0.00035 2.64318 R8 2.63819 -0.00001 0.00000 0.00001 0.00001 2.63820 R9 2.05168 -0.00005 0.00000 -0.00009 -0.00009 2.05159 R10 2.63785 -0.00014 0.00000 -0.00034 -0.00033 2.63752 R11 2.05429 -0.00003 0.00000 -0.00006 -0.00006 2.05423 R12 2.63996 0.00006 0.00000 0.00017 0.00017 2.64013 R13 2.05289 -0.00004 0.00000 -0.00010 -0.00010 2.05279 R14 2.63445 -0.00005 0.00000 -0.00017 -0.00017 2.63428 R15 2.05418 -0.00007 0.00000 -0.00019 -0.00019 2.05399 R16 2.05170 -0.00002 0.00000 -0.00001 -0.00001 2.05168 A1 1.96352 -0.00042 0.00000 -0.00226 -0.00226 1.96126 A2 1.94015 0.00013 0.00001 0.00075 0.00075 1.94091 A3 1.85145 0.00015 0.00000 0.00103 0.00103 1.85247 A4 1.90239 -0.00002 0.00001 -0.00062 -0.00061 1.90178 A5 1.89425 0.00015 -0.00001 0.00076 0.00075 1.89499 A6 1.91061 0.00003 0.00000 0.00046 0.00045 1.91107 A7 2.03873 -0.00001 0.00000 -0.00034 -0.00034 2.03839 A8 2.14339 0.00007 0.00000 0.00008 0.00008 2.14347 A9 2.04335 -0.00011 -0.00001 -0.00019 -0.00019 2.04316 A10 2.09422 0.00009 0.00000 0.00015 0.00015 2.09437 A11 2.08704 0.00005 0.00000 0.00044 0.00044 2.08748 A12 2.10032 -0.00018 0.00001 -0.00119 -0.00118 2.09914 A13 2.09580 0.00013 -0.00001 0.00076 0.00075 2.09655 A14 2.10610 -0.00014 0.00000 -0.00065 -0.00064 2.10546 A15 2.08152 0.00016 -0.00001 0.00083 0.00083 2.08235 A16 2.09550 -0.00002 0.00000 -0.00018 -0.00018 2.09533 A17 2.08435 0.00004 0.00000 0.00012 0.00012 2.08447 A18 2.09901 -0.00004 0.00000 -0.00017 -0.00016 2.09885 A19 2.09981 0.00000 0.00000 0.00004 0.00004 2.09986 A20 2.10099 0.00014 0.00000 0.00058 0.00058 2.10158 A21 2.09669 -0.00009 0.00000 -0.00041 -0.00040 2.09629 A22 2.08548 -0.00005 0.00000 -0.00017 -0.00017 2.08531 A23 2.09353 -0.00018 0.00000 -0.00066 -0.00066 2.09287 A24 2.06937 0.00006 0.00000 0.00020 0.00019 2.06956 A25 2.12028 0.00011 0.00000 0.00047 0.00047 2.12075 D1 -1.22180 0.00005 -0.00026 -0.01152 -0.01178 -1.23358 D2 0.91732 -0.00018 -0.00025 -0.01341 -0.01366 0.90367 D3 2.99284 0.00001 -0.00025 -0.01183 -0.01208 2.98076 D4 0.87266 -0.00265 0.00000 0.00000 0.00000 0.87266 D5 -2.34067 -0.00182 -0.00014 0.00072 0.00058 -2.34010 D6 3.08529 0.00048 -0.00008 0.00116 0.00107 3.08637 D7 -0.04812 0.00049 -0.00010 -0.00031 -0.00041 -0.04853 D8 0.01746 -0.00037 0.00007 0.00043 0.00050 0.01796 D9 -3.11595 -0.00036 0.00005 -0.00104 -0.00099 -3.11694 D10 -3.08035 -0.00045 0.00007 -0.00120 -0.00113 -3.08148 D11 0.05772 -0.00049 0.00008 -0.00113 -0.00105 0.05667 D12 -0.00838 0.00037 -0.00007 -0.00050 -0.00057 -0.00895 D13 3.12969 0.00032 -0.00006 -0.00043 -0.00049 3.12920 D14 -0.01315 0.00015 -0.00003 -0.00011 -0.00014 -0.01328 D15 3.13993 0.00007 -0.00002 -0.00102 -0.00104 3.13889 D16 3.12029 0.00014 -0.00001 0.00134 0.00134 3.12163 D17 -0.00982 0.00006 0.00000 0.00043 0.00043 -0.00939 D18 -0.00033 0.00008 -0.00001 -0.00012 -0.00013 -0.00046 D19 -3.13806 -0.00003 0.00000 0.00011 0.00012 -3.13794 D20 3.12969 0.00016 -0.00002 0.00080 0.00078 3.13047 D21 -0.00804 0.00005 0.00000 0.00104 0.00103 -0.00701 D22 0.00956 -0.00009 0.00001 0.00004 0.00006 0.00961 D23 -3.13875 -0.00012 0.00003 0.00083 0.00086 -3.13789 D24 -3.13590 0.00002 0.00000 -0.00019 -0.00020 -3.13609 D25 -0.00102 -0.00001 0.00001 0.00060 0.00060 -0.00042 D26 -0.00522 -0.00013 0.00003 0.00027 0.00030 -0.00492 D27 3.14000 -0.00009 0.00002 0.00020 0.00022 3.14022 D28 -3.14014 -0.00011 0.00001 -0.00051 -0.00050 -3.14063 D29 0.00508 -0.00006 0.00001 -0.00058 -0.00058 0.00451 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.025144 0.001800 NO RMS Displacement 0.005054 0.001200 NO Predicted change in Energy=-2.639007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355966 0.274931 0.415294 2 8 0 0.594206 -0.727718 0.756681 3 6 0 1.544105 -0.388912 1.691921 4 6 0 1.222623 0.197712 2.921273 5 6 0 2.234157 0.453659 3.848809 6 6 0 3.558877 0.115761 3.567807 7 6 0 3.869687 -0.484660 2.345200 8 6 0 2.869153 -0.734819 1.407338 9 1 0 3.090799 -1.199264 0.451348 10 1 0 4.897151 -0.755503 2.116352 11 1 0 4.340598 0.314617 4.295400 12 1 0 1.979439 0.911764 4.801144 13 1 0 0.192369 0.446992 3.155961 14 1 0 -1.066262 0.472152 1.229293 15 1 0 0.140074 1.214529 0.139184 16 1 0 -0.909589 -0.111240 -0.443755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422912 0.000000 3 C 2.383429 1.375416 0.000000 4 C 2.962741 2.436552 1.399566 0.000000 5 C 4.304614 3.694096 2.416250 1.396078 0.000000 6 C 5.028883 4.171709 2.798741 2.425449 1.395715 7 C 4.707192 3.648458 2.417493 2.793643 2.411688 8 C 3.522093 2.366176 1.398711 2.423360 2.788634 9 H 3.748966 2.559016 2.141951 3.397374 3.874110 10 H 5.616994 4.512738 3.399624 3.880550 3.399267 11 H 6.092168 5.257798 3.885027 3.409349 2.157746 12 H 5.009526 4.578695 3.398314 2.148617 1.087052 13 H 2.800274 2.701474 2.160865 1.085653 2.156149 14 H 1.098185 2.102428 2.787377 2.859564 4.213665 15 H 1.097787 2.088028 2.636914 3.153704 4.327289 16 H 1.092516 2.020518 3.264785 3.995646 5.350547 6 7 8 9 10 6 C 0.000000 7 C 1.397095 0.000000 8 C 2.422154 1.393999 0.000000 9 H 3.414777 2.168871 1.085704 0.000000 10 H 2.157962 1.086926 2.148465 2.496410 0.000000 11 H 1.086289 2.159602 3.406959 4.316314 2.490615 12 H 2.156238 3.399220 3.875660 4.961076 4.301270 13 H 3.407742 3.879172 3.408743 4.292550 4.966060 14 H 5.194956 5.150177 4.120190 4.547525 6.152747 15 H 4.964973 4.654435 3.585532 3.825000 5.515433 16 H 6.009271 5.546097 4.253738 4.241239 6.378671 11 12 13 14 15 11 H 0.000000 12 H 2.487454 0.000000 13 H 4.303910 2.473107 0.000000 14 H 6.217713 4.714623 2.301485 0.000000 15 H 5.977322 5.020837 3.113325 1.787375 0.000000 16 H 7.085577 6.074700 3.805770 1.778758 1.788651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9396796 1.5456156 1.2206453 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7490277251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767630752 A.U. after 9 cycles Convg = 0.5901D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291222 -0.000484841 0.001304136 2 8 0.001774196 0.001886034 -0.002450190 3 6 -0.000745085 -0.003145899 0.001938981 4 6 0.000183332 0.001865149 -0.000714739 5 6 -0.000068793 0.000022568 -0.000025737 6 6 0.000027856 -0.000061389 -0.000037173 7 6 -0.000012739 0.000044877 0.000040618 8 6 0.000005249 -0.000062181 -0.000040550 9 1 -0.000002930 0.000023115 0.000015927 10 1 0.000021605 0.000017935 0.000009053 11 1 0.000011425 0.000000482 -0.000008414 12 1 0.000024546 0.000002403 -0.000007499 13 1 -0.000014587 -0.000018544 -0.000055291 14 1 0.000076925 -0.000032723 -0.000019862 15 1 -0.000020896 -0.000053044 0.000034192 16 1 0.000031118 -0.000003943 0.000016547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145899 RMS 0.000848854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002690938 RMS 0.000419197 Search for a local minimum. Step number 6 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 DE= -2.95D-06 DEPred=-2.64D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.8553D-01 6.7001D-02 Trust test= 1.12D+00 RLast= 2.23D-02 DXMaxT set to 1.10D-01 ITU= 1 1 0 0 -1 0 Eigenvalues --- 0.00312 0.01781 0.01912 0.01949 0.02249 Eigenvalues --- 0.02341 0.02382 0.02588 0.02659 0.02789 Eigenvalues --- 0.09735 0.10789 0.13905 0.14190 0.14612 Eigenvalues --- 0.15324 0.15923 0.16008 0.18416 0.19126 Eigenvalues --- 0.20509 0.21186 0.22086 0.23491 0.26716 Eigenvalues --- 0.33111 0.33516 0.34249 0.34710 0.35215 Eigenvalues --- 0.35288 0.35495 0.35698 0.36315 0.39777 Eigenvalues --- 0.41433 0.42577 0.46345 0.46796 0.48025 Eigenvalues --- 0.500811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.98396790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13543 -0.13421 -0.00122 Iteration 1 RMS(Cart)= 0.00076728 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68891 0.00008 -0.00001 0.00028 0.00028 2.68919 R2 2.07527 -0.00007 -0.00009 -0.00012 -0.00021 2.07506 R3 2.07452 -0.00006 -0.00015 -0.00007 -0.00021 2.07430 R4 2.06456 -0.00003 -0.00003 -0.00007 -0.00010 2.06445 R5 2.59916 0.00004 -0.00007 0.00007 0.00000 2.59916 R6 2.64480 0.00002 0.00004 0.00007 0.00011 2.64490 R7 2.64318 0.00001 -0.00004 0.00009 0.00004 2.64322 R8 2.63820 -0.00003 0.00000 -0.00009 -0.00009 2.63812 R9 2.05159 0.00000 -0.00001 0.00001 0.00000 2.05159 R10 2.63752 0.00005 -0.00004 0.00014 0.00010 2.63762 R11 2.05423 -0.00001 -0.00001 -0.00002 -0.00003 2.05420 R12 2.64013 -0.00004 0.00003 -0.00014 -0.00011 2.64001 R13 2.05279 0.00000 -0.00001 0.00002 0.00001 2.05279 R14 2.63428 0.00002 -0.00002 0.00006 0.00004 2.63431 R15 2.05399 0.00001 -0.00002 0.00006 0.00004 2.05403 R16 2.05168 -0.00002 0.00000 -0.00007 -0.00007 2.05161 A1 1.96126 -0.00006 -0.00030 -0.00016 -0.00046 1.96080 A2 1.94091 -0.00001 0.00010 -0.00018 -0.00007 1.94083 A3 1.85247 -0.00001 0.00014 -0.00018 -0.00004 1.85243 A4 1.90178 0.00001 -0.00008 0.00009 0.00001 1.90179 A5 1.89499 0.00004 0.00010 0.00029 0.00038 1.89538 A6 1.91107 0.00002 0.00006 0.00015 0.00021 1.91128 A7 2.03839 0.00005 -0.00005 0.00024 0.00019 2.03858 A8 2.14347 -0.00003 0.00001 -0.00018 -0.00016 2.14331 A9 2.04316 0.00001 -0.00003 0.00009 0.00006 2.04322 A10 2.09437 0.00007 0.00002 0.00007 0.00009 2.09446 A11 2.08748 -0.00004 0.00006 -0.00008 -0.00002 2.08746 A12 2.09914 -0.00004 -0.00015 -0.00032 -0.00047 2.09867 A13 2.09655 0.00008 0.00010 0.00039 0.00049 2.09704 A14 2.10546 -0.00001 -0.00008 0.00000 -0.00009 2.10537 A15 2.08235 0.00003 0.00011 0.00011 0.00022 2.08257 A16 2.09533 -0.00002 -0.00002 -0.00011 -0.00013 2.09519 A17 2.08447 0.00003 0.00001 0.00009 0.00010 2.08458 A18 2.09885 0.00000 -0.00002 0.00005 0.00003 2.09887 A19 2.09986 -0.00003 0.00001 -0.00013 -0.00013 2.09973 A20 2.10158 0.00000 0.00008 -0.00004 0.00004 2.10161 A21 2.09629 -0.00002 -0.00005 -0.00011 -0.00016 2.09613 A22 2.08531 0.00002 -0.00002 0.00015 0.00013 2.08543 A23 2.09287 -0.00005 -0.00009 -0.00004 -0.00013 2.09274 A24 2.06956 0.00002 0.00002 0.00004 0.00006 2.06962 A25 2.12075 0.00003 0.00006 0.00001 0.00007 2.12082 D1 -1.23358 0.00001 -0.00173 0.00005 -0.00168 -1.23526 D2 0.90367 -0.00002 -0.00198 -0.00008 -0.00206 0.90161 D3 2.98076 0.00000 -0.00176 -0.00011 -0.00187 2.97889 D4 0.87266 -0.00269 0.00000 0.00000 0.00000 0.87266 D5 -2.34010 -0.00187 0.00000 -0.00025 -0.00024 -2.34034 D6 3.08637 0.00047 0.00010 0.00007 0.00017 3.08654 D7 -0.04853 0.00050 -0.00011 -0.00024 -0.00034 -0.04888 D8 0.01796 -0.00038 0.00010 0.00032 0.00042 0.01838 D9 -3.11694 -0.00034 -0.00011 0.00002 -0.00009 -3.11704 D10 -3.08148 -0.00042 -0.00012 0.00000 -0.00011 -3.08159 D11 0.05667 -0.00046 -0.00010 0.00046 0.00036 0.05703 D12 -0.00895 0.00038 -0.00011 -0.00025 -0.00036 -0.00931 D13 3.12920 0.00033 -0.00010 0.00022 0.00012 3.12932 D14 -0.01328 0.00015 -0.00003 -0.00043 -0.00046 -0.01374 D15 3.13889 0.00009 -0.00015 -0.00032 -0.00047 3.13842 D16 3.12163 0.00011 0.00018 -0.00013 0.00005 3.12168 D17 -0.00939 0.00006 0.00006 -0.00002 0.00004 -0.00935 D18 -0.00046 0.00009 -0.00002 0.00046 0.00043 -0.00003 D19 -3.13794 -0.00003 0.00002 -0.00004 -0.00002 -3.13796 D20 3.13047 0.00014 0.00010 0.00035 0.00045 3.13092 D21 -0.00701 0.00003 0.00014 -0.00014 -0.00001 -0.00701 D22 0.00961 -0.00009 0.00002 -0.00038 -0.00037 0.00925 D23 -3.13789 -0.00014 0.00013 -0.00049 -0.00036 -3.13826 D24 -3.13609 0.00003 -0.00003 0.00011 0.00009 -3.13601 D25 -0.00042 -0.00002 0.00009 0.00000 0.00009 -0.00033 D26 -0.00492 -0.00014 0.00005 0.00028 0.00033 -0.00458 D27 3.14022 -0.00010 0.00004 -0.00020 -0.00016 3.14006 D28 -3.14063 -0.00009 -0.00006 0.00039 0.00033 -3.14030 D29 0.00451 -0.00005 -0.00007 -0.00009 -0.00016 0.00435 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003654 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-1.543992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356242 0.274978 0.415351 2 8 0 0.594110 -0.727673 0.756844 3 6 0 1.544170 -0.388922 1.691940 4 6 0 1.222675 0.197784 2.921315 5 6 0 2.234216 0.453924 3.848720 6 6 0 3.558892 0.115619 3.567746 7 6 0 3.869685 -0.484862 2.345233 8 6 0 2.869154 -0.735187 1.407383 9 1 0 3.090777 -1.199549 0.451390 10 1 0 4.897226 -0.755607 2.116526 11 1 0 4.340732 0.314604 4.295181 12 1 0 1.979810 0.912463 4.800909 13 1 0 0.192316 0.447206 3.155399 14 1 0 -1.067224 0.470707 1.228960 15 1 0 0.139680 1.215055 0.141117 16 1 0 -0.908556 -0.110540 -0.444763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423058 0.000000 3 C 2.383696 1.375416 0.000000 4 C 2.962902 2.436493 1.399623 0.000000 5 C 4.304708 3.694024 2.416247 1.396031 0.000000 6 C 5.029042 4.171600 2.798627 2.425394 1.395766 7 C 4.707468 3.648469 2.417440 2.793660 2.411752 8 C 3.522462 2.366238 1.398734 2.423493 2.788773 9 H 3.749328 2.559163 2.141979 3.397481 3.874212 10 H 5.617386 4.512906 3.399664 3.880589 3.399277 11 H 6.092307 5.257694 3.884916 3.409316 2.157811 12 H 5.009655 4.578720 3.398393 2.148696 1.087035 13 H 2.799722 2.700898 2.160633 1.085655 2.156407 14 H 1.098074 2.102151 2.787954 2.860452 4.214608 15 H 1.097674 2.088017 2.636358 3.152335 4.325820 16 H 1.092461 2.020574 3.264791 3.995959 5.350666 6 7 8 9 10 6 C 0.000000 7 C 1.397035 0.000000 8 C 2.422143 1.394018 0.000000 9 H 3.414744 2.168898 1.085667 0.000000 10 H 2.157826 1.086946 2.148575 2.496602 0.000000 11 H 1.086292 2.159474 3.406901 4.316222 2.490296 12 H 2.156189 3.399189 3.875784 4.961165 4.301126 13 H 3.407905 3.879196 3.408677 4.292382 4.966105 14 H 5.195859 5.150946 4.120811 4.547894 6.153559 15 H 4.964026 4.654114 3.585652 3.825644 5.515432 16 H 6.009116 5.545790 4.253437 4.240719 6.378356 11 12 13 14 15 11 H 0.000000 12 H 2.487398 0.000000 13 H 4.304189 2.473722 0.000000 14 H 6.218687 4.715759 2.301773 0.000000 15 H 5.976277 5.019094 3.110990 1.787197 0.000000 16 H 7.085396 6.075054 3.805808 1.778869 1.788647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9395382 1.5455796 1.2206008 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7457080605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767630919 A.U. after 7 cycles Convg = 0.7354D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170985 -0.000586570 0.001394833 2 8 0.001779956 0.001901289 -0.002511286 3 6 -0.000769841 -0.003176725 0.001963914 4 6 0.000177813 0.001874115 -0.000817479 5 6 -0.000021751 -0.000003101 -0.000010418 6 6 0.000007198 -0.000004277 -0.000012196 7 6 0.000001762 0.000006318 0.000015914 8 6 -0.000017961 -0.000002278 -0.000015224 9 1 0.000000531 0.000005805 -0.000001389 10 1 0.000003862 0.000007553 -0.000000547 11 1 0.000002247 0.000002386 -0.000000576 12 1 0.000004086 -0.000003437 0.000002855 13 1 -0.000000369 -0.000006328 -0.000008007 14 1 -0.000001365 -0.000007085 -0.000001898 15 1 0.000002081 -0.000000149 -0.000000721 16 1 0.000002737 -0.000007516 0.000002225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176725 RMS 0.000860063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002698529 RMS 0.000419575 Search for a local minimum. Step number 7 out of a maximum of 80 on scan point 14 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 1 4 5 6 7 DE= -1.67D-07 DEPred=-1.54D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.74D-03 DXMaxT set to 1.10D-01 ITU= 0 1 1 0 0 -1 0 Eigenvalues --- 0.00308 0.01781 0.01911 0.01954 0.02271 Eigenvalues --- 0.02344 0.02388 0.02578 0.02661 0.02791 Eigenvalues --- 0.09991 0.10781 0.12964 0.14130 0.14198 Eigenvalues --- 0.15314 0.15920 0.16008 0.18940 0.19128 Eigenvalues --- 0.20536 0.21032 0.22071 0.23693 0.26530 Eigenvalues --- 0.32370 0.33549 0.34210 0.34851 0.35215 Eigenvalues --- 0.35286 0.35525 0.35582 0.36609 0.39843 Eigenvalues --- 0.41432 0.42608 0.46290 0.46782 0.48009 Eigenvalues --- 0.495551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.94297376D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11434 -0.12430 0.00959 0.00036 Iteration 1 RMS(Cart)= 0.00007641 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68919 0.00002 0.00003 0.00006 0.00009 2.68928 R2 2.07506 0.00000 -0.00002 0.00000 -0.00002 2.07504 R3 2.07430 0.00000 -0.00001 0.00002 0.00000 2.07430 R4 2.06445 0.00000 -0.00001 0.00001 0.00000 2.06445 R5 2.59916 0.00001 0.00001 0.00003 0.00003 2.59919 R6 2.64490 0.00000 0.00001 0.00002 0.00003 2.64494 R7 2.64322 -0.00002 0.00001 -0.00005 -0.00004 2.64318 R8 2.63812 -0.00002 -0.00001 -0.00004 -0.00005 2.63807 R9 2.05159 0.00000 0.00000 -0.00001 -0.00001 2.05158 R10 2.63762 0.00002 0.00001 0.00001 0.00003 2.63764 R11 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R12 2.64001 0.00000 -0.00002 -0.00001 -0.00003 2.63998 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R14 2.63431 0.00001 0.00001 0.00003 0.00004 2.63435 R15 2.05403 0.00000 0.00001 0.00000 0.00000 2.05403 R16 2.05161 0.00000 -0.00001 0.00000 0.00000 2.05161 A1 1.96080 0.00000 -0.00003 0.00003 0.00000 1.96079 A2 1.94083 0.00000 -0.00002 0.00000 -0.00002 1.94081 A3 1.85243 -0.00001 -0.00001 -0.00006 -0.00008 1.85236 A4 1.90179 0.00001 0.00001 0.00005 0.00006 1.90185 A5 1.89538 0.00000 0.00004 -0.00002 0.00002 1.89539 A6 1.91128 0.00000 0.00002 0.00000 0.00002 1.91130 A7 2.03858 0.00000 0.00003 -0.00006 -0.00003 2.03855 A8 2.14331 0.00000 -0.00002 -0.00001 -0.00003 2.14328 A9 2.04322 0.00000 0.00001 -0.00002 -0.00001 2.04321 A10 2.09446 0.00006 0.00001 0.00002 0.00003 2.09449 A11 2.08746 -0.00003 -0.00001 0.00001 0.00000 2.08746 A12 2.09867 0.00000 -0.00004 -0.00005 -0.00009 2.09858 A13 2.09704 0.00002 0.00005 0.00004 0.00009 2.09713 A14 2.10537 0.00000 0.00000 -0.00002 -0.00002 2.10535 A15 2.08257 0.00001 0.00002 0.00004 0.00006 2.08263 A16 2.09519 0.00000 -0.00001 -0.00002 -0.00004 2.09515 A17 2.08458 0.00001 0.00001 0.00001 0.00002 2.08460 A18 2.09887 -0.00001 0.00000 -0.00001 -0.00001 2.09886 A19 2.09973 -0.00001 -0.00002 0.00001 -0.00001 2.09972 A20 2.10161 0.00000 0.00000 0.00001 0.00001 2.10162 A21 2.09613 0.00000 -0.00001 -0.00001 -0.00003 2.09610 A22 2.08543 0.00000 0.00002 0.00000 0.00002 2.08545 A23 2.09274 -0.00003 -0.00001 -0.00003 -0.00004 2.09270 A24 2.06962 0.00002 0.00001 0.00001 0.00001 2.06964 A25 2.12082 0.00002 0.00000 0.00002 0.00003 2.12084 D1 -1.23526 0.00000 -0.00004 -0.00019 -0.00022 -1.23549 D2 0.90161 0.00000 -0.00006 -0.00010 -0.00016 0.90145 D3 2.97889 0.00000 -0.00006 -0.00014 -0.00019 2.97870 D4 0.87266 -0.00270 0.00000 0.00000 0.00000 0.87266 D5 -2.34034 -0.00187 -0.00001 0.00002 0.00002 -2.34032 D6 3.08654 0.00046 0.00002 -0.00003 -0.00001 3.08653 D7 -0.04888 0.00051 -0.00002 0.00000 -0.00002 -0.04889 D8 0.01838 -0.00039 0.00003 -0.00006 -0.00003 0.01835 D9 -3.11704 -0.00034 -0.00001 -0.00002 -0.00003 -3.11707 D10 -3.08159 -0.00042 -0.00001 0.00001 0.00000 -3.08160 D11 0.05703 -0.00047 0.00004 0.00000 0.00004 0.05708 D12 -0.00931 0.00039 -0.00003 0.00003 0.00001 -0.00930 D13 3.12932 0.00033 0.00003 0.00003 0.00006 3.12938 D14 -0.01374 0.00016 -0.00005 0.00008 0.00003 -0.01371 D15 3.13842 0.00010 -0.00004 0.00006 0.00002 3.13844 D16 3.12168 0.00011 -0.00001 0.00004 0.00003 3.12171 D17 -0.00935 0.00006 0.00000 0.00002 0.00002 -0.00932 D18 -0.00003 0.00008 0.00005 -0.00007 -0.00002 -0.00005 D19 -3.13796 -0.00003 0.00000 -0.00004 -0.00004 -3.13800 D20 3.13092 0.00013 0.00005 -0.00005 -0.00001 3.13091 D21 -0.00701 0.00003 -0.00001 -0.00002 -0.00003 -0.00704 D22 0.00925 -0.00008 -0.00004 0.00004 0.00000 0.00925 D23 -3.13826 -0.00013 -0.00005 0.00000 -0.00006 -3.13831 D24 -3.13601 0.00002 0.00001 0.00001 0.00002 -3.13599 D25 -0.00033 -0.00002 0.00000 -0.00004 -0.00004 -0.00036 D26 -0.00458 -0.00015 0.00003 -0.00003 0.00001 -0.00458 D27 3.14006 -0.00009 -0.00002 -0.00002 -0.00004 3.14002 D28 -3.14030 -0.00010 0.00004 0.00002 0.00006 -3.14024 D29 0.00435 -0.00005 -0.00001 0.00003 0.00001 0.00436 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.397481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3754 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3996 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.396 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.3453 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2016 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1366 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.9645 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.5972 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8023 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8024 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.0676 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0037 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 119.6027 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.2449 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.1515 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6291 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3225 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0457 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4374 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2566 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3057 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4135 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0992 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4864 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9053 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5807 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5138 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -70.7754 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 51.6585 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 170.6779 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 50.0 -DE/DX = -0.0027 ! ! D5 D(1,2,3,8) -134.0915 -DE/DX = -0.0019 ! ! D6 D(2,3,4,5) 176.8457 -DE/DX = 0.0005 ! ! D7 D(2,3,4,13) -2.8004 -DE/DX = 0.0005 ! ! D8 D(8,3,4,5) 1.053 -DE/DX = -0.0004 ! ! D9 D(8,3,4,13) -178.5931 -DE/DX = -0.0003 ! ! D10 D(2,3,8,7) -176.5623 -DE/DX = -0.0004 ! ! D11 D(2,3,8,9) 3.2679 -DE/DX = -0.0005 ! ! D12 D(4,3,8,7) -0.5333 -DE/DX = 0.0004 ! ! D13 D(4,3,8,9) 179.2968 -DE/DX = 0.0003 ! ! D14 D(3,4,5,6) -0.7874 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.8181 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 178.8591 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) -0.5355 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) -0.0018 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.7919 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3883 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.4018 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.5299 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8089 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.6801 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0189 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.2627 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.9122 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.926 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04199371 RMS(Int)= 0.01339047 Iteration 2 RMS(Cart)= 0.00158430 RMS(Int)= 0.01334184 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.01334184 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01334184 Iteration 1 RMS(Cart)= 0.01704599 RMS(Int)= 0.00546185 Iteration 2 RMS(Cart)= 0.00695880 RMS(Int)= 0.00608528 Iteration 3 RMS(Cart)= 0.00284426 RMS(Int)= 0.00664377 Iteration 4 RMS(Cart)= 0.00116328 RMS(Int)= 0.00690989 Iteration 5 RMS(Cart)= 0.00047590 RMS(Int)= 0.00702421 Iteration 6 RMS(Cart)= 0.00019472 RMS(Int)= 0.00707183 Iteration 7 RMS(Cart)= 0.00007967 RMS(Int)= 0.00709146 Iteration 8 RMS(Cart)= 0.00003260 RMS(Int)= 0.00709951 Iteration 9 RMS(Cart)= 0.00001334 RMS(Int)= 0.00710281 Iteration 10 RMS(Cart)= 0.00000546 RMS(Int)= 0.00710416 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00710472 Iteration 12 RMS(Cart)= 0.00000091 RMS(Int)= 0.00710494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376337 0.271140 0.455455 2 8 0 0.640447 -0.696506 0.692526 3 6 0 1.570253 -0.394076 1.660005 4 6 0 1.233127 0.228543 2.867128 5 6 0 2.227659 0.476965 3.814778 6 6 0 3.551325 0.106603 3.570367 7 6 0 3.879601 -0.513013 2.361771 8 6 0 2.896498 -0.756371 1.403792 9 1 0 3.132113 -1.230183 0.455804 10 1 0 4.907730 -0.801547 2.158739 11 1 0 4.320019 0.301345 4.312828 12 1 0 1.961226 0.957771 4.752616 13 1 0 0.203942 0.508899 3.069503 14 1 0 -1.095271 0.333125 1.283899 15 1 0 0.054679 1.266198 0.281683 16 1 0 -0.905590 -0.058894 -0.441645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423514 0.000000 3 C 2.383834 1.375507 0.000000 4 C 2.899716 2.436366 1.399447 0.000000 5 C 4.255374 3.693878 2.415356 1.396012 0.000000 6 C 5.015604 4.171351 2.797286 2.425584 1.396065 7 C 4.728842 3.648585 2.416550 2.794480 2.412509 8 C 3.559013 2.366274 1.398510 2.424503 2.789502 9 H 3.816175 2.559150 2.142097 3.398309 3.874932 10 H 5.654485 4.513372 3.399048 3.881444 3.399976 11 H 6.077500 5.257523 3.883594 3.409436 2.157978 12 H 4.939763 4.578801 3.397734 2.148713 1.087061 13 H 2.688215 2.700659 2.160753 1.085715 2.156822 14 H 1.098648 2.102993 2.788422 2.817621 4.179462 15 H 1.098232 2.089048 2.636900 3.024895 4.222261 16 H 1.092620 2.020674 3.264824 3.950279 5.312394 6 7 8 9 10 6 C 0.000000 7 C 1.397280 0.000000 8 C 2.422307 1.394073 0.000000 9 H 3.415148 2.169281 1.085675 0.000000 10 H 2.158069 1.086978 2.148730 2.497305 0.000000 11 H 1.086308 2.159577 3.407003 4.316635 2.490356 12 H 2.156529 3.399928 3.876551 4.961926 4.301777 13 H 3.408472 3.880162 3.409599 4.293019 4.967130 14 H 5.183639 5.160147 4.139517 4.582624 6.171617 15 H 4.938282 4.703444 3.664130 3.966463 5.599197 16 H 5.998977 5.564479 4.283455 4.298881 6.411570 11 12 13 14 15 11 H 0.000000 12 H 2.487612 0.000000 13 H 4.304768 2.474349 0.000000 14 H 6.204901 4.665229 2.215228 0.000000 15 H 5.947621 4.870245 2.892701 1.788141 0.000000 16 H 7.074022 6.019351 3.725803 1.779651 1.789187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9419870 1.5564741 1.2189492 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9789125001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768365787 A.U. after 12 cycles Convg = 0.7467D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001230028 -0.001309721 0.001071890 2 8 0.002561090 0.002111640 -0.001410430 3 6 -0.002671922 0.001243115 -0.000577585 4 6 0.000355478 0.000612953 0.000141665 5 6 0.000668764 -0.000419880 0.000016402 6 6 -0.000228624 0.000407916 0.000347259 7 6 -0.000648708 -0.000192289 -0.000220593 8 6 0.000297518 -0.001850190 0.000602155 9 1 0.000013929 0.000013222 0.000010950 10 1 -0.000053623 0.000074172 -0.000074652 11 1 -0.000019846 -0.000000283 -0.000007373 12 1 0.000025436 0.000035737 -0.000042565 13 1 0.000679516 0.000060147 0.000384483 14 1 0.000102393 -0.000327507 -0.000685611 15 1 -0.000020646 -0.000376286 0.000279970 16 1 0.000169272 -0.000082745 0.000164034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671922 RMS 0.000838790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003193058 RMS 0.000818795 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 15 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00308 0.01780 0.01911 0.01954 0.02271 Eigenvalues --- 0.02344 0.02385 0.02577 0.02661 0.02791 Eigenvalues --- 0.09990 0.10782 0.12963 0.14131 0.14198 Eigenvalues --- 0.15314 0.15921 0.16008 0.18941 0.19128 Eigenvalues --- 0.20545 0.21034 0.22075 0.23711 0.26549 Eigenvalues --- 0.32368 0.33549 0.34210 0.34852 0.35215 Eigenvalues --- 0.35286 0.35525 0.35582 0.36611 0.39839 Eigenvalues --- 0.41433 0.42615 0.46292 0.46782 0.48011 Eigenvalues --- 0.495601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.09804283D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.00317 1.00317 Iteration 1 RMS(Cart)= 0.06955119 RMS(Int)= 0.00520396 Iteration 2 RMS(Cart)= 0.00484569 RMS(Int)= 0.00400406 Iteration 3 RMS(Cart)= 0.00001877 RMS(Int)= 0.00400405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00400405 Iteration 1 RMS(Cart)= 0.04143714 RMS(Int)= 0.01320820 Iteration 2 RMS(Cart)= 0.01697978 RMS(Int)= 0.01470765 Iteration 3 RMS(Cart)= 0.00693352 RMS(Int)= 0.01605825 Iteration 4 RMS(Cart)= 0.00283458 RMS(Int)= 0.01670254 Iteration 5 RMS(Cart)= 0.00115957 RMS(Int)= 0.01697944 Iteration 6 RMS(Cart)= 0.00047449 RMS(Int)= 0.01709485 Iteration 7 RMS(Cart)= 0.00019418 RMS(Int)= 0.01714242 Iteration 8 RMS(Cart)= 0.00007947 RMS(Int)= 0.01716195 Iteration 9 RMS(Cart)= 0.00003253 RMS(Int)= 0.01716995 Iteration 10 RMS(Cart)= 0.00001331 RMS(Int)= 0.01717323 Iteration 11 RMS(Cart)= 0.00000545 RMS(Int)= 0.01717457 Iteration 12 RMS(Cart)= 0.00000223 RMS(Int)= 0.01717512 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.01717534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69005 -0.00087 -0.00114 0.00038 0.00377 2.69382 R2 2.07614 -0.00061 -0.00088 -0.00023 0.00520 2.08135 R3 2.07536 -0.00039 -0.00084 -0.00021 0.00494 2.08030 R4 2.06475 -0.00019 -0.00020 -0.00011 0.00140 2.06615 R5 2.59933 -0.00066 -0.00017 0.00008 0.00065 2.59998 R6 2.64457 0.00075 0.00022 0.00012 0.00036 2.64493 R7 2.64280 0.00039 0.00038 -0.00002 0.00007 2.64288 R8 2.63808 0.00029 0.00013 -0.00013 0.00019 2.63827 R9 2.05170 -0.00056 -0.00012 0.00000 0.00057 2.05228 R10 2.63818 -0.00072 -0.00066 0.00014 0.00069 2.63887 R11 2.05425 -0.00003 -0.00002 -0.00003 0.00028 2.05452 R12 2.64048 -0.00007 -0.00035 -0.00013 0.00037 2.64085 R13 2.05282 -0.00002 -0.00004 0.00001 0.00013 2.05295 R14 2.63442 -0.00048 -0.00014 0.00008 0.00016 2.63458 R15 2.05409 -0.00006 -0.00010 0.00004 0.00029 2.05438 R16 2.05163 -0.00001 0.00005 -0.00008 0.00012 2.05175 A1 1.96079 0.00014 0.00047 -0.00045 -0.00002 1.96077 A2 1.94112 -0.00011 -0.00022 -0.00010 0.00151 1.94263 A3 1.85188 -0.00030 0.00059 -0.00011 -0.00220 1.84969 A4 1.90182 0.00019 -0.00004 0.00006 -0.00014 1.90169 A5 1.89567 -0.00017 -0.00068 0.00041 0.00132 1.89699 A6 1.91120 0.00024 -0.00014 0.00022 -0.00052 1.91068 A7 2.03814 0.00319 0.00026 0.00013 -0.00196 2.03617 A8 2.14323 0.00314 0.00024 -0.00029 -0.00061 2.14262 A9 2.04342 -0.00238 -0.00027 0.00003 -0.00005 2.04337 A10 2.09640 -0.00076 -0.00204 0.00026 0.00073 2.09712 A11 2.08643 0.00010 0.00105 -0.00009 -0.00056 2.08587 A12 2.09905 0.00051 0.00009 -0.00054 0.00032 2.09936 A13 2.09767 -0.00061 -0.00112 0.00063 0.00020 2.09787 A14 2.10530 0.00027 0.00016 -0.00012 -0.00002 2.10528 A15 2.08259 -0.00013 -0.00024 0.00029 -0.00013 2.08246 A16 2.09527 -0.00014 0.00005 -0.00017 0.00009 2.09536 A17 2.08498 -0.00024 -0.00051 0.00016 0.00020 2.08518 A18 2.09868 0.00011 0.00016 0.00000 -0.00005 2.09864 A19 2.09951 0.00013 0.00034 -0.00016 -0.00016 2.09936 A20 2.10147 0.00034 0.00010 0.00004 -0.00013 2.10135 A21 2.09612 -0.00012 0.00017 -0.00019 0.00012 2.09624 A22 2.08556 -0.00023 -0.00025 0.00016 0.00000 2.08556 A23 2.09168 0.00030 0.00120 -0.00025 -0.00032 2.09136 A24 2.07012 -0.00013 -0.00056 0.00012 0.00022 2.07034 A25 2.12136 -0.00017 -0.00062 0.00014 0.00011 2.12147 D1 -1.23549 -0.00061 0.00192 -0.00157 0.00034 -1.23515 D2 0.90164 -0.00034 0.00204 -0.00189 0.00126 0.90289 D3 2.97866 -0.00029 0.00211 -0.00175 0.00012 2.97878 D4 0.69813 -0.00232 0.17508 0.00000 0.00000 0.69813 D5 -2.46115 -0.00296 0.12143 -0.00005 0.00519 -2.45596 D6 3.11647 -0.00039 -0.03019 0.00026 -0.00165 3.11482 D7 -0.01588 -0.00041 -0.03276 -0.00023 0.00292 -0.01296 D8 -0.00692 0.00028 0.02496 0.00030 -0.00699 -0.01391 D9 -3.13927 0.00026 0.02239 -0.00018 -0.00242 3.14150 D10 -3.10861 0.00028 0.02721 -0.00021 0.00196 -3.10665 D11 0.02639 0.00035 0.03038 0.00030 0.00388 0.03027 D12 0.01580 -0.00030 -0.02483 -0.00026 0.00699 0.02279 D13 -3.13239 -0.00023 6.28144 0.00025 0.00891 -3.12348 D14 -0.00347 -0.00007 -0.00985 -0.00040 0.00131 -0.00216 D15 -3.13802 -0.00010 6.29681 -0.00043 0.00827 -3.12976 D16 3.12889 -0.00005 -0.00728 0.00008 -0.00326 3.12563 D17 -0.00567 -0.00008 -0.00373 0.00005 0.00370 -0.00197 D18 0.00492 -0.00012 -0.00540 0.00044 0.00433 0.00925 D19 -3.13976 -0.00002 0.00182 -0.00006 0.00185 -3.13791 D20 3.13942 -0.00009 -0.00898 0.00047 -0.00268 3.13674 D21 -0.00525 0.00001 -0.00176 -0.00003 -0.00516 -0.01041 D22 0.00405 0.00011 0.00559 -0.00039 -0.00434 -0.00029 D23 3.13664 0.00007 -6.29443 -0.00045 -0.00394 3.13270 D24 -3.13446 0.00001 -0.00164 0.00011 -0.00185 -3.13631 D25 -0.00186 -0.00003 0.00145 0.00005 -0.00146 -0.00332 D26 -0.01437 0.00010 0.00949 0.00031 -0.00129 -0.01566 D27 3.13402 0.00003 0.00623 -0.00022 -0.00327 3.13075 D28 3.13616 0.00013 -6.29669 0.00036 -0.00168 3.13448 D29 0.00136 0.00006 0.00315 -0.00016 -0.00366 -0.00229 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.008606 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-6.148682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376119 0.270626 0.455890 2 8 0 0.639545 -0.700761 0.694430 3 6 0 1.570035 -0.396531 1.661174 4 6 0 1.232974 0.230556 2.866220 5 6 0 2.227556 0.478792 3.814019 6 6 0 3.550957 0.105237 3.570935 7 6 0 3.879870 -0.512676 2.361416 8 6 0 2.896788 -0.755903 1.403258 9 1 0 3.133142 -1.225629 0.453352 10 1 0 4.908342 -0.800277 2.157979 11 1 0 4.319355 0.298313 4.314235 12 1 0 1.960288 0.956038 4.753605 13 1 0 0.203386 0.510589 3.068624 14 1 0 -1.095750 0.336755 1.287059 15 1 0 0.057127 1.266841 0.277809 16 1 0 -0.906073 -0.061968 -0.440754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425506 0.000000 3 C 2.384392 1.375850 0.000000 4 C 2.898358 2.436428 1.399638 0.000000 5 C 4.254349 3.693908 2.415215 1.396115 0.000000 6 C 5.015255 4.171359 2.796964 2.425979 1.396432 7 C 4.728428 3.648825 2.416436 2.795225 2.413132 8 C 3.558538 2.366564 1.398550 2.425209 2.790002 9 H 3.814931 2.559615 2.142320 3.398977 3.875463 10 H 5.654155 4.513813 3.399134 3.882339 3.400750 11 H 6.077422 5.257579 3.883336 3.409851 2.158335 12 H 4.939528 4.578891 3.397774 2.148844 1.087206 13 H 2.686966 2.700815 2.161368 1.086019 2.157287 14 H 1.101401 2.106869 2.789997 2.815668 4.177327 15 H 1.100845 2.093858 2.639962 3.025951 4.223336 16 H 1.093362 2.021295 3.265141 3.949325 5.311793 6 7 8 9 10 6 C 0.000000 7 C 1.397475 0.000000 8 C 2.422462 1.394157 0.000000 9 H 3.415420 2.169472 1.085737 0.000000 10 H 2.158447 1.087132 2.148934 2.497601 0.000000 11 H 1.086374 2.159711 3.407176 4.316933 2.490632 12 H 2.157035 3.400659 3.877189 4.962603 4.302666 13 H 3.409231 3.881205 3.410551 4.293899 4.968325 14 H 5.182816 5.160675 4.140986 4.584718 6.172557 15 H 4.939722 4.703346 3.663578 3.962964 5.598419 16 H 5.998893 5.564220 4.282952 4.297533 6.411391 11 12 13 14 15 11 H 0.000000 12 H 2.488141 0.000000 13 H 4.305555 2.474730 0.000000 14 H 6.203921 4.662598 2.211775 0.000000 15 H 5.949569 4.873538 2.895161 1.792421 0.000000 16 H 7.074236 6.019445 3.724843 1.783338 1.791597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9371902 1.5566357 1.2190116 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8999536144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768304150 A.U. after 9 cycles Convg = 0.5339D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286541 -0.000928145 0.001524819 2 8 0.001792756 0.003302831 -0.001336060 3 6 -0.002728849 0.001808997 -0.000914437 4 6 0.000426377 0.000178630 0.000323548 5 6 0.000714219 -0.000921632 0.000177037 6 6 -0.000337218 0.000636510 0.000179220 7 6 -0.000664647 -0.000171321 -0.000099848 8 6 0.000263482 -0.001808559 0.000727739 9 1 -0.000047677 -0.000144121 0.000137271 10 1 -0.000147515 0.000111366 -0.000035224 11 1 -0.000061935 -0.000001070 -0.000033445 12 1 0.000122920 0.000220548 -0.000226350 13 1 0.000918005 0.000022795 0.000324831 14 1 0.001268915 -0.000477038 -0.002091253 15 1 -0.000487415 -0.001991765 0.000662598 16 1 0.000255124 0.000161974 0.000679553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302831 RMS 0.001035514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003689992 RMS 0.000988407 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 15 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 6.16D-05 DEPred=-6.15D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.33D-02 DXMaxT set to 5.52D-02 ITU= -1 0 Eigenvalues --- 0.00307 0.01785 0.01907 0.01954 0.02287 Eigenvalues --- 0.02348 0.02377 0.02567 0.02668 0.02801 Eigenvalues --- 0.09988 0.10784 0.12969 0.14123 0.14215 Eigenvalues --- 0.15325 0.15923 0.16011 0.18834 0.19168 Eigenvalues --- 0.20509 0.21039 0.22073 0.23814 0.26634 Eigenvalues --- 0.32604 0.33495 0.34145 0.34801 0.35215 Eigenvalues --- 0.35285 0.35525 0.35591 0.36154 0.39942 Eigenvalues --- 0.41579 0.42576 0.46266 0.46796 0.48003 Eigenvalues --- 0.495831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54365197D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.13108 2.13108 Iteration 1 RMS(Cart)= 0.05661794 RMS(Int)= 0.00297025 Iteration 2 RMS(Cart)= 0.00324550 RMS(Int)= 0.00015243 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00015228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015228 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000468 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69382 -0.00216 -0.00802 0.00244 -0.00558 2.68823 R2 2.08135 -0.00244 -0.01109 0.00643 -0.00466 2.07669 R3 2.08030 -0.00210 -0.01052 0.00410 -0.00643 2.07387 R4 2.06615 -0.00073 -0.00299 0.00137 -0.00161 2.06454 R5 2.59998 -0.00066 -0.00138 -0.00485 -0.00623 2.59375 R6 2.64493 0.00058 -0.00077 0.00132 0.00061 2.64554 R7 2.64288 0.00028 -0.00016 0.00260 0.00249 2.64536 R8 2.63827 0.00020 -0.00042 0.00158 0.00117 2.63944 R9 2.05228 -0.00080 -0.00122 -0.00033 -0.00156 2.05072 R10 2.63887 -0.00104 -0.00148 -0.00141 -0.00293 2.63594 R11 2.05452 -0.00013 -0.00059 0.00036 -0.00023 2.05430 R12 2.64085 -0.00030 -0.00078 0.00124 0.00041 2.64126 R13 2.05295 -0.00007 -0.00027 0.00003 -0.00024 2.05271 R14 2.63458 -0.00051 -0.00034 -0.00200 -0.00234 2.63223 R15 2.05438 -0.00016 -0.00062 0.00030 -0.00032 2.05407 R16 2.05175 -0.00007 -0.00025 0.00002 -0.00023 2.05152 A1 1.96077 0.00013 0.00005 -0.00360 -0.00356 1.95721 A2 1.94263 -0.00049 -0.00322 0.00360 0.00038 1.94301 A3 1.84969 0.00005 0.00468 -0.00369 0.00098 1.85067 A4 1.90169 0.00027 0.00029 0.00240 0.00269 1.90438 A5 1.89699 -0.00031 -0.00282 -0.00037 -0.00319 1.89380 A6 1.91068 0.00035 0.00112 0.00154 0.00265 1.91333 A7 2.03617 0.00369 0.00418 0.00844 0.01262 2.04880 A8 2.14262 0.00337 0.00130 0.01081 0.01146 2.15407 A9 2.04337 -0.00242 0.00010 -0.00977 -0.01026 2.03311 A10 2.09712 -0.00097 -0.00155 -0.00161 -0.00360 2.09352 A11 2.08587 0.00022 0.00119 -0.00031 0.00092 2.08680 A12 2.09936 0.00045 -0.00067 0.00355 0.00281 2.10218 A13 2.09787 -0.00067 -0.00042 -0.00317 -0.00366 2.09421 A14 2.10528 0.00030 0.00004 0.00163 0.00166 2.10694 A15 2.08246 -0.00011 0.00028 -0.00156 -0.00125 2.08121 A16 2.09536 -0.00019 -0.00019 -0.00019 -0.00036 2.09500 A17 2.08518 -0.00028 -0.00042 -0.00150 -0.00200 2.08318 A18 2.09864 0.00012 0.00010 0.00093 0.00106 2.09970 A19 2.09936 0.00017 0.00034 0.00059 0.00096 2.10031 A20 2.10135 0.00037 0.00027 0.00117 0.00140 2.10275 A21 2.09624 -0.00015 -0.00027 -0.00017 -0.00042 2.09582 A22 2.08556 -0.00022 -0.00001 -0.00097 -0.00097 2.08460 A23 2.09136 0.00037 0.00067 0.00093 0.00166 2.09302 A24 2.07034 -0.00018 -0.00047 -0.00115 -0.00165 2.06869 A25 2.12147 -0.00018 -0.00022 0.00025 0.00000 2.12147 D1 -1.23515 -0.00054 -0.00073 -0.11796 -0.11869 -1.35384 D2 0.90289 -0.00046 -0.00268 -0.11480 -0.11748 0.78542 D3 2.97878 -0.00027 -0.00026 -0.11323 -0.11349 2.86529 D4 0.69813 -0.00220 0.00000 0.00000 0.00000 0.69813 D5 -2.45596 -0.00300 -0.01106 -0.05216 -0.06330 -2.51926 D6 3.11482 -0.00038 0.00352 -0.03424 -0.03105 3.08377 D7 -0.01296 -0.00051 -0.00622 -0.04045 -0.04696 -0.05992 D8 -0.01391 0.00046 0.01489 0.01952 0.03439 0.02048 D9 3.14150 0.00033 0.00515 0.01331 0.01848 -3.12321 D10 -3.10665 0.00027 -0.00418 0.03056 0.02596 -3.08069 D11 0.03027 0.00031 -0.00826 0.03897 0.03036 0.06063 D12 0.02279 -0.00048 -0.01490 -0.02007 -0.03490 -0.01211 D13 -3.12348 -0.00044 -0.01899 -0.01166 -0.03050 3.12921 D14 -0.00216 -0.00009 -0.00278 -0.00988 -0.01274 -0.01490 D15 -3.12976 -0.00030 -0.01761 0.00014 -0.01747 3.13595 D16 3.12563 0.00005 0.00695 -0.00362 0.00315 3.12878 D17 -0.00197 -0.00016 -0.00789 0.00640 -0.00158 -0.00356 D18 0.00925 -0.00024 -0.00923 0.00080 -0.00841 0.00084 D19 -3.13791 -0.00008 -0.00394 0.00333 -0.00058 -3.13849 D20 3.13674 -0.00003 0.00571 -0.00931 -0.00365 3.13310 D21 -0.01041 0.00013 0.01100 -0.00678 0.00418 -0.00623 D22 -0.00029 0.00022 0.00924 -0.00129 0.00799 0.00770 D23 3.13270 0.00017 0.00840 0.00161 0.01000 -3.14049 D24 -3.13631 0.00005 0.00395 -0.00382 0.00016 -3.13615 D25 -0.00332 0.00000 0.00312 -0.00091 0.00217 -0.00116 D26 -0.01566 0.00013 0.00275 0.01090 0.01360 -0.00206 D27 3.13075 0.00009 0.00696 0.00224 0.00906 3.13981 D28 3.13448 0.00018 0.00359 0.00801 0.01161 -3.13710 D29 -0.00229 0.00014 0.00779 -0.00066 0.00707 0.00477 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.233503 0.001800 NO RMS Displacement 0.056811 0.001200 NO Predicted change in Energy=-3.181615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396256 0.255233 0.451647 2 8 0 0.649554 -0.678330 0.693293 3 6 0 1.576355 -0.353951 1.652311 4 6 0 1.247163 0.261960 2.865641 5 6 0 2.245862 0.493424 3.814265 6 6 0 3.562639 0.101734 3.572670 7 6 0 3.879792 -0.527858 2.365785 8 6 0 2.894905 -0.755280 1.407401 9 1 0 3.122137 -1.241208 0.463579 10 1 0 4.901895 -0.838917 2.165688 11 1 0 4.333471 0.282494 4.316365 12 1 0 1.985404 0.976825 4.752478 13 1 0 0.224336 0.560880 3.070874 14 1 0 -1.175839 0.213191 1.225046 15 1 0 -0.009280 1.280139 0.386841 16 1 0 -0.840717 -0.030334 -0.504637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422552 0.000000 3 C 2.388282 1.372551 0.000000 4 C 2.920315 2.441389 1.399959 0.000000 5 C 4.283074 3.696170 2.416677 1.396733 0.000000 6 C 5.043530 4.169577 2.800134 2.426313 1.394880 7 C 4.749920 3.640646 2.417667 2.793637 2.410568 8 C 3.573003 2.357429 1.399865 2.424108 2.788102 9 H 3.823424 2.546226 2.142371 3.397786 3.873487 10 H 5.674990 4.502903 3.399701 3.880585 3.398155 11 H 6.107954 5.255575 3.886378 3.410325 2.157477 12 H 4.968918 4.582686 3.398429 2.148531 1.087087 13 H 2.709041 2.714653 2.162681 1.085194 2.154935 14 H 1.098937 2.099912 2.842318 2.926579 4.300072 15 H 1.097444 2.088918 2.604977 2.959694 4.177538 16 H 1.092508 2.018872 3.255670 3.975356 5.334249 6 7 8 9 10 6 C 0.000000 7 C 1.397692 0.000000 8 C 2.422546 1.392918 0.000000 9 H 3.415257 2.168248 1.085616 0.000000 10 H 2.158247 1.086965 2.147092 2.495306 0.000000 11 H 1.086249 2.160383 3.407127 4.316591 2.491201 12 H 2.155320 3.398394 3.875167 4.960493 4.300503 13 H 3.406887 3.878770 3.410477 4.294503 4.965718 14 H 5.289323 5.235441 4.188335 4.600837 6.239438 15 H 4.929174 4.723341 3.690361 4.021051 5.636873 16 H 6.002618 5.547077 4.258675 4.255334 6.384516 11 12 13 14 15 11 H 0.000000 12 H 2.487109 0.000000 13 H 4.302759 2.470255 0.000000 14 H 6.317717 4.797850 2.342746 0.000000 15 H 5.941039 4.809319 2.788538 1.789365 0.000000 16 H 7.078993 6.052982 3.777321 1.778599 1.789794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9780844 1.5484052 1.2118875 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8070068576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768568276 A.U. after 12 cycles Convg = 0.3626D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001580986 -0.001489425 0.001761778 2 8 0.002480813 0.003689505 -0.002982243 3 6 -0.001475897 -0.004943671 0.002632801 4 6 0.000322693 0.002568310 -0.001407605 5 6 0.000092352 0.000074454 0.000005043 6 6 -0.000021339 -0.000000413 0.000054118 7 6 0.000054303 0.000011049 -0.000126036 8 6 0.000152586 0.000087728 0.000132408 9 1 0.000013671 -0.000031265 0.000009026 10 1 -0.000007094 -0.000021134 0.000002109 11 1 -0.000003069 -0.000001152 -0.000012139 12 1 -0.000036191 -0.000004774 -0.000033022 13 1 -0.000226675 -0.000111363 -0.000029614 14 1 0.000431329 0.000109501 0.000050735 15 1 -0.000065371 -0.000154655 -0.000021955 16 1 -0.000131126 0.000217308 -0.000035403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943671 RMS 0.001284222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003709826 RMS 0.000603395 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 15 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-04 DEPred=-3.18D-04 R= 8.30D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 9.2766D-02 7.0396D-01 Trust test= 8.30D-01 RLast= 2.35D-01 DXMaxT set to 9.28D-02 ITU= 1 -1 0 Eigenvalues --- 0.00358 0.01786 0.01926 0.01951 0.02272 Eigenvalues --- 0.02310 0.02384 0.02567 0.02675 0.02799 Eigenvalues --- 0.10012 0.10799 0.12975 0.14122 0.14248 Eigenvalues --- 0.15344 0.15925 0.16013 0.18836 0.19166 Eigenvalues --- 0.20557 0.21084 0.22065 0.23790 0.27253 Eigenvalues --- 0.32605 0.33450 0.34148 0.34801 0.35215 Eigenvalues --- 0.35285 0.35535 0.35638 0.36101 0.39935 Eigenvalues --- 0.41573 0.42582 0.46290 0.46798 0.48113 Eigenvalues --- 0.498061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.23339773D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81658 -0.27854 0.46196 Iteration 1 RMS(Cart)= 0.01689501 RMS(Int)= 0.00031083 Iteration 2 RMS(Cart)= 0.00032043 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001849 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68823 -0.00017 -0.00072 -0.00010 -0.00081 2.68742 R2 2.07669 -0.00028 -0.00155 0.00029 -0.00126 2.07543 R3 2.07387 -0.00016 -0.00110 0.00089 -0.00022 2.07365 R4 2.06454 0.00003 -0.00035 0.00027 -0.00008 2.06446 R5 2.59375 -0.00047 0.00084 -0.00127 -0.00042 2.59332 R6 2.64554 -0.00025 -0.00028 0.00005 -0.00023 2.64531 R7 2.64536 0.00009 -0.00049 0.00058 0.00008 2.64545 R8 2.63944 0.00003 -0.00030 0.00030 0.00000 2.63944 R9 2.05072 0.00018 0.00002 0.00023 0.00025 2.05097 R10 2.63594 0.00006 0.00022 -0.00020 0.00002 2.63596 R11 2.05430 -0.00002 -0.00009 0.00003 -0.00005 2.05425 R12 2.64126 0.00010 -0.00025 0.00023 -0.00001 2.64124 R13 2.05271 -0.00001 -0.00001 -0.00001 -0.00003 2.05269 R14 2.63223 -0.00004 0.00036 -0.00030 0.00005 2.63229 R15 2.05407 0.00000 -0.00008 0.00003 -0.00005 2.05402 R16 2.05152 0.00001 -0.00001 0.00003 0.00002 2.05153 A1 1.95721 -0.00032 0.00066 -0.00093 -0.00027 1.95694 A2 1.94301 -0.00009 -0.00077 -0.00038 -0.00115 1.94186 A3 1.85067 0.00051 0.00083 0.00146 0.00230 1.85297 A4 1.90438 -0.00009 -0.00043 -0.00089 -0.00132 1.90306 A5 1.89380 0.00014 -0.00003 0.00129 0.00126 1.89506 A6 1.91333 -0.00014 -0.00024 -0.00043 -0.00067 1.91266 A7 2.04880 -0.00056 -0.00141 0.00115 -0.00026 2.04854 A8 2.15407 -0.00064 -0.00182 0.00064 -0.00110 2.15298 A9 2.03311 0.00055 0.00191 -0.00060 0.00138 2.03449 A10 2.09352 0.00017 0.00033 -0.00051 -0.00014 2.09338 A11 2.08680 -0.00006 0.00009 -0.00003 0.00004 2.08683 A12 2.10218 -0.00010 -0.00066 0.00063 -0.00003 2.10215 A13 2.09421 0.00016 0.00058 -0.00059 -0.00001 2.09420 A14 2.10694 -0.00001 -0.00029 0.00042 0.00012 2.10706 A15 2.08121 -0.00004 0.00029 -0.00065 -0.00036 2.08085 A16 2.09500 0.00005 0.00002 0.00021 0.00023 2.09523 A17 2.08318 0.00003 0.00028 -0.00039 -0.00010 2.08307 A18 2.09970 -0.00001 -0.00017 0.00018 0.00000 2.09970 A19 2.10031 -0.00002 -0.00010 0.00021 0.00010 2.10041 A20 2.10275 -0.00005 -0.00020 0.00011 -0.00009 2.10266 A21 2.09582 0.00003 0.00002 0.00016 0.00018 2.09601 A22 2.08460 0.00002 0.00018 -0.00027 -0.00009 2.08451 A23 2.09302 -0.00007 -0.00016 0.00034 0.00017 2.09319 A24 2.06869 0.00005 0.00020 -0.00007 0.00014 2.06883 A25 2.12147 0.00001 -0.00005 -0.00027 -0.00030 2.12116 D1 -1.35384 0.00042 0.02161 0.02321 0.04482 -1.30902 D2 0.78542 0.00001 0.02097 0.02110 0.04207 0.82749 D3 2.86529 0.00011 0.02076 0.02126 0.04202 2.90732 D4 0.69813 -0.00371 0.00000 0.00000 0.00000 0.69813 D5 -2.51926 -0.00247 0.00921 -0.00709 0.00213 -2.51714 D6 3.08377 0.00077 0.00646 -0.00336 0.00314 3.08691 D7 -0.05992 0.00085 0.00726 -0.00137 0.00593 -0.05399 D8 0.02048 -0.00052 -0.00308 0.00396 0.00088 0.02136 D9 -3.12321 -0.00044 -0.00227 0.00596 0.00368 -3.11953 D10 -3.08069 -0.00063 -0.00567 0.00317 -0.00244 -3.08313 D11 0.06063 -0.00071 -0.00736 0.00439 -0.00293 0.05770 D12 -0.01211 0.00052 0.00317 -0.00360 -0.00044 -0.01255 D13 3.12921 0.00044 0.00148 -0.00239 -0.00093 3.12828 D14 -0.01490 0.00020 0.00173 -0.00223 -0.00049 -0.01539 D15 3.13595 0.00014 -0.00061 0.00095 0.00033 3.13629 D16 3.12878 0.00013 0.00093 -0.00422 -0.00327 3.12550 D17 -0.00356 0.00006 -0.00142 -0.00104 -0.00245 -0.00600 D18 0.00084 0.00011 -0.00046 0.00011 -0.00035 0.00049 D19 -3.13849 -0.00003 -0.00075 0.00103 0.00028 -3.13822 D20 3.13310 0.00018 0.00191 -0.00310 -0.00119 3.13191 D21 -0.00623 0.00003 0.00162 -0.00218 -0.00056 -0.00679 D22 0.00770 -0.00011 0.00054 0.00027 0.00080 0.00850 D23 -3.14049 -0.00016 -0.00001 0.00111 0.00111 -3.13938 D24 -3.13615 0.00003 0.00083 -0.00065 0.00018 -3.13598 D25 -0.00116 -0.00002 0.00028 0.00020 0.00048 -0.00068 D26 -0.00206 -0.00021 -0.00190 0.00148 -0.00041 -0.00247 D27 3.13981 -0.00012 -0.00015 0.00023 0.00009 3.13991 D28 -3.13710 -0.00016 -0.00135 0.00064 -0.00071 -3.13782 D29 0.00477 -0.00007 0.00039 -0.00061 -0.00021 0.00457 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.074543 0.001800 NO RMS Displacement 0.016902 0.001200 NO Predicted change in Energy=-1.536990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393576 0.258115 0.450342 2 8 0 0.651476 -0.676242 0.689655 3 6 0 1.577037 -0.355229 1.650681 4 6 0 1.245024 0.256496 2.865219 5 6 0 2.242242 0.488709 3.815217 6 6 0 3.560389 0.101338 3.574061 7 6 0 3.880309 -0.525088 2.366266 8 6 0 2.896916 -0.752679 1.406348 9 1 0 3.126507 -1.236278 0.461891 10 1 0 4.903191 -0.833801 2.166652 11 1 0 4.329914 0.282473 4.318996 12 1 0 1.979098 0.968624 4.754438 13 1 0 0.220511 0.549345 3.071489 14 1 0 -1.150469 0.244907 1.246042 15 1 0 -0.000216 1.277331 0.347395 16 1 0 -0.866932 -0.048022 -0.485442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422121 0.000000 3 C 2.387534 1.372327 0.000000 4 C 2.918329 2.440364 1.399836 0.000000 5 C 4.280548 3.695508 2.416597 1.396733 0.000000 6 C 5.041432 4.169676 2.800272 2.426406 1.394892 7 C 4.748712 3.641323 2.417845 2.793663 2.410499 8 C 3.572532 2.358281 1.399909 2.423940 2.787883 9 H 3.824176 2.547801 2.142505 3.397696 3.873280 10 H 5.673952 4.503712 3.399788 3.880583 3.398153 11 H 6.105607 5.255678 3.886502 3.410380 2.157476 12 H 4.965848 4.581552 3.398168 2.148288 1.087060 13 H 2.707828 2.713103 2.162663 1.085327 2.155042 14 H 1.098272 2.098830 2.821912 2.891411 4.262697 15 H 1.097329 2.087652 2.617544 2.988673 4.204323 16 H 1.092464 2.020168 3.260427 3.972407 5.333921 6 7 8 9 10 6 C 0.000000 7 C 1.397686 0.000000 8 C 2.422502 1.392947 0.000000 9 H 3.415124 2.168099 1.085624 0.000000 10 H 2.158333 1.086939 2.147040 2.494956 0.000000 11 H 1.086236 2.160428 3.407130 4.316486 2.491444 12 H 2.155448 3.398403 3.874917 4.960252 4.300662 13 H 3.407062 3.878900 3.410441 4.294562 4.965815 14 H 5.256659 5.211192 4.171595 4.593617 6.217550 15 H 4.946942 4.731070 3.692654 4.013444 5.640033 16 H 6.008581 5.558429 4.271062 4.272815 6.398857 11 12 13 14 15 11 H 0.000000 12 H 2.487318 0.000000 13 H 4.302870 2.469968 0.000000 14 H 6.283236 4.756764 2.303155 0.000000 15 H 5.959311 4.840972 2.828316 1.787890 0.000000 16 H 7.085130 6.048950 3.767113 1.778830 1.789238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9766205 1.5490813 1.2124486 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8432930886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768581971 A.U. after 10 cycles Convg = 0.5268D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344100 -0.001139586 0.001866935 2 8 0.002291356 0.002981190 -0.003322871 3 6 -0.001329136 -0.004433953 0.002646701 4 6 0.000343602 0.002472404 -0.001153686 5 6 -0.000005078 -0.000018522 0.000040417 6 6 -0.000020019 -0.000002102 0.000036970 7 6 -0.000012399 0.000007236 -0.000089852 8 6 0.000064515 0.000039297 0.000020911 9 1 0.000004343 0.000004185 -0.000017211 10 1 0.000010851 -0.000005860 0.000001155 11 1 0.000009029 0.000010352 -0.000013956 12 1 -0.000000616 0.000010600 -0.000004597 13 1 -0.000002541 0.000022391 -0.000038604 14 1 -0.000060785 0.000017027 0.000009385 15 1 -0.000011879 0.000055479 -0.000006081 16 1 0.000062857 -0.000020138 0.000024383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433953 RMS 0.001188459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003602603 RMS 0.000561504 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 15 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-05 DEPred=-1.54D-05 R= 8.91D-01 SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.5601D-01 2.2576D-01 Trust test= 8.91D-01 RLast= 7.53D-02 DXMaxT set to 1.56D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00413 0.01786 0.01933 0.01950 0.02277 Eigenvalues --- 0.02342 0.02370 0.02572 0.02664 0.02797 Eigenvalues --- 0.10052 0.10774 0.12971 0.14145 0.14212 Eigenvalues --- 0.15322 0.15917 0.16011 0.19085 0.19308 Eigenvalues --- 0.20709 0.21067 0.22071 0.24041 0.26724 Eigenvalues --- 0.32605 0.33488 0.34227 0.34798 0.35215 Eigenvalues --- 0.35285 0.35538 0.35589 0.36076 0.39912 Eigenvalues --- 0.41571 0.42591 0.46222 0.46802 0.48018 Eigenvalues --- 0.490881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.63906882D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78616 0.17302 -0.02639 0.06721 Iteration 1 RMS(Cart)= 0.00214859 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68742 -0.00004 0.00015 -0.00011 0.00004 2.68746 R2 2.07543 0.00005 0.00011 0.00001 0.00012 2.07555 R3 2.07365 0.00005 -0.00002 0.00010 0.00007 2.07373 R4 2.06446 -0.00004 -0.00001 -0.00006 -0.00007 2.06439 R5 2.59332 -0.00007 0.00030 -0.00030 0.00000 2.59332 R6 2.64531 -0.00003 0.00000 -0.00005 -0.00006 2.64525 R7 2.64545 0.00001 -0.00012 0.00018 0.00006 2.64550 R8 2.63944 0.00001 -0.00006 0.00009 0.00003 2.63947 R9 2.05097 0.00000 -0.00003 0.00004 0.00001 2.05098 R10 2.63596 0.00003 0.00007 -0.00004 0.00003 2.63600 R11 2.05425 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64124 0.00007 -0.00004 0.00014 0.00010 2.64134 R13 2.05269 0.00000 0.00001 -0.00001 0.00000 2.05269 R14 2.63229 -0.00004 0.00007 -0.00016 -0.00009 2.63220 R15 2.05402 0.00001 0.00000 0.00003 0.00003 2.05405 R16 2.05153 0.00001 0.00000 0.00003 0.00003 2.05156 A1 1.95694 0.00008 0.00020 0.00012 0.00033 1.95727 A2 1.94186 0.00005 0.00013 0.00008 0.00021 1.94207 A3 1.85297 -0.00011 -0.00038 -0.00001 -0.00040 1.85257 A4 1.90306 -0.00002 0.00018 -0.00021 -0.00003 1.90304 A5 1.89506 0.00001 -0.00023 0.00018 -0.00005 1.89502 A6 1.91266 0.00000 0.00007 -0.00016 -0.00009 1.91257 A7 2.04854 -0.00025 -0.00033 -0.00060 -0.00093 2.04761 A8 2.15298 -0.00003 -0.00019 0.00002 -0.00015 2.15283 A9 2.03449 0.00002 0.00013 0.00002 0.00016 2.03465 A10 2.09338 0.00009 0.00013 -0.00006 0.00008 2.09346 A11 2.08683 -0.00003 -0.00001 0.00003 0.00002 2.08685 A12 2.10215 -0.00001 -0.00013 -0.00011 -0.00024 2.10190 A13 2.09420 0.00004 0.00014 0.00009 0.00022 2.09443 A14 2.10706 -0.00002 -0.00009 -0.00001 -0.00010 2.10695 A15 2.08085 0.00001 0.00014 -0.00009 0.00005 2.08090 A16 2.09523 0.00002 -0.00004 0.00010 0.00006 2.09530 A17 2.08307 0.00003 0.00009 0.00000 0.00009 2.08316 A18 2.09970 0.00000 -0.00004 0.00006 0.00002 2.09972 A19 2.10041 -0.00002 -0.00005 -0.00006 -0.00011 2.10030 A20 2.10266 -0.00001 -0.00003 0.00000 -0.00003 2.10262 A21 2.09601 0.00000 -0.00003 0.00000 -0.00003 2.09597 A22 2.08451 0.00001 0.00006 0.00001 0.00007 2.08457 A23 2.09319 -0.00004 -0.00008 0.00004 -0.00004 2.09315 A24 2.06883 0.00002 0.00002 -0.00003 0.00000 2.06883 A25 2.12116 0.00002 0.00006 -0.00002 0.00004 2.12120 D1 -1.30902 -0.00005 -0.00476 -0.00049 -0.00526 -1.31427 D2 0.82749 0.00001 -0.00429 -0.00062 -0.00490 0.82258 D3 2.90732 -0.00003 -0.00436 -0.00077 -0.00513 2.90218 D4 0.69813 -0.00360 0.00000 0.00000 0.00000 0.69813 D5 -2.51714 -0.00245 0.00178 -0.00028 0.00150 -2.51563 D6 3.08691 0.00064 0.00071 0.00018 0.00090 3.08780 D7 -0.05399 0.00069 0.00045 -0.00022 0.00024 -0.05375 D8 0.02136 -0.00054 -0.00112 0.00046 -0.00066 0.02070 D9 -3.11953 -0.00049 -0.00138 0.00006 -0.00132 -3.12085 D10 -3.08313 -0.00057 -0.00067 -0.00035 -0.00101 -3.08414 D11 0.05770 -0.00065 -0.00087 0.00008 -0.00078 0.05692 D12 -0.01255 0.00053 0.00105 -0.00061 0.00043 -0.01212 D13 3.12828 0.00046 0.00084 -0.00018 0.00066 3.12894 D14 -0.01539 0.00022 0.00054 -0.00014 0.00040 -0.01499 D15 3.13629 0.00013 0.00009 -0.00035 -0.00026 3.13603 D16 3.12550 0.00018 0.00079 0.00026 0.00106 3.12656 D17 -0.00600 0.00009 0.00034 0.00005 0.00039 -0.00561 D18 0.00049 0.00011 0.00013 -0.00004 0.00009 0.00058 D19 -3.13822 -0.00005 -0.00016 -0.00033 -0.00049 -3.13871 D20 3.13191 0.00020 0.00058 0.00017 0.00076 3.13267 D21 -0.00679 0.00004 0.00030 -0.00012 0.00018 -0.00662 D22 0.00850 -0.00012 -0.00021 -0.00012 -0.00032 0.00818 D23 -3.13938 -0.00018 -0.00038 0.00018 -0.00019 -3.13958 D24 -3.13598 0.00004 0.00008 0.00018 0.00026 -3.13572 D25 -0.00068 -0.00002 -0.00009 0.00048 0.00039 -0.00029 D26 -0.00247 -0.00020 -0.00038 0.00044 0.00006 -0.00241 D27 3.13991 -0.00013 -0.00017 0.00000 -0.00017 3.13974 D28 -3.13782 -0.00014 -0.00021 0.00014 -0.00006 -3.13788 D29 0.00457 -0.00007 0.00000 -0.00030 -0.00030 0.00427 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010490 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-5.071884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393040 0.258214 0.451200 2 8 0 0.650769 -0.677635 0.690234 3 6 0 1.576510 -0.356780 1.651141 4 6 0 1.244692 0.255923 2.865205 5 6 0 2.242062 0.488984 3.814857 6 6 0 3.560259 0.101859 3.573478 7 6 0 3.880125 -0.525044 2.365856 8 6 0 2.896520 -0.753697 1.406475 9 1 0 3.126010 -1.237525 0.462090 10 1 0 4.903118 -0.833361 2.166117 11 1 0 4.330076 0.284007 4.317867 12 1 0 1.979135 0.969883 4.753634 13 1 0 0.220229 0.549353 3.070932 14 1 0 -1.152645 0.242673 1.244359 15 1 0 0.001033 1.277660 0.352946 16 1 0 -0.863434 -0.044513 -0.487142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422143 0.000000 3 C 2.386882 1.372328 0.000000 4 C 2.917120 2.440240 1.399807 0.000000 5 C 4.279159 3.695467 2.416597 1.396748 0.000000 6 C 5.040005 4.169633 2.800178 2.426364 1.394910 7 C 4.747561 3.641391 2.417803 2.793701 2.410623 8 C 3.571795 2.358428 1.399940 2.423997 2.787988 9 H 3.823750 2.548007 2.142546 3.397750 3.873402 10 H 5.672898 4.503882 3.399801 3.880637 3.398258 11 H 6.104064 5.255642 3.886407 3.410368 2.157507 12 H 4.964335 4.581494 3.398177 2.148328 1.087059 13 H 2.706263 2.712672 2.162495 1.085334 2.155197 14 H 1.098336 2.099125 2.823668 2.893879 4.265227 15 H 1.097368 2.087846 2.615116 2.983635 4.198696 16 H 1.092428 2.019868 3.259308 3.971483 5.332533 6 7 8 9 10 6 C 0.000000 7 C 1.397739 0.000000 8 C 2.422485 1.392901 0.000000 9 H 3.415152 2.168097 1.085641 0.000000 10 H 2.158373 1.086955 2.147053 2.495029 0.000000 11 H 1.086236 2.160409 3.407069 4.316463 2.491368 12 H 2.155501 3.398537 3.875023 4.960375 4.300769 13 H 3.407140 3.878956 3.410410 4.294479 4.965887 14 H 5.258906 5.213052 4.173101 4.594542 6.219305 15 H 4.941906 4.727463 3.690553 4.012923 5.636882 16 H 6.006590 5.556244 4.269189 4.270828 6.396498 11 12 13 14 15 11 H 0.000000 12 H 2.487417 0.000000 13 H 4.303033 2.470239 0.000000 14 H 6.285569 4.759400 2.305473 0.000000 15 H 5.953869 4.834632 2.822398 1.787956 0.000000 16 H 7.082978 6.047720 3.766549 1.778824 1.789187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9750212 1.5495888 1.2127982 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8567420551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768582450 A.U. after 7 cycles Convg = 0.9729D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001420817 -0.001154974 0.001752157 2 8 0.002304955 0.003071702 -0.003221262 3 6 -0.001237770 -0.004394205 0.002608246 4 6 0.000342138 0.002462164 -0.001148606 5 6 0.000016615 -0.000003482 0.000005122 6 6 -0.000011418 0.000008320 0.000016181 7 6 -0.000008699 -0.000004491 -0.000022418 8 6 0.000014834 0.000003812 0.000008881 9 1 0.000001814 0.000004936 -0.000005310 10 1 0.000001099 0.000003849 -0.000001022 11 1 0.000001941 0.000001308 -0.000003799 12 1 0.000000263 -0.000002961 0.000000796 13 1 -0.000000136 -0.000002546 -0.000004201 14 1 -0.000003460 -0.000004278 0.000015342 15 1 -0.000004336 0.000010728 -0.000000228 16 1 0.000002977 0.000000117 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394205 RMS 0.001178738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003581676 RMS 0.000556793 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 15 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.79D-07 DEPred=-5.07D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 9.48D-03 DXMaxT set to 1.56D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00413 0.01785 0.01928 0.01946 0.02268 Eigenvalues --- 0.02338 0.02430 0.02587 0.02696 0.02829 Eigenvalues --- 0.10050 0.10767 0.12966 0.14150 0.14207 Eigenvalues --- 0.15387 0.15919 0.16012 0.18998 0.19525 Eigenvalues --- 0.20781 0.21132 0.22050 0.24041 0.27377 Eigenvalues --- 0.32446 0.33440 0.34174 0.34791 0.35216 Eigenvalues --- 0.35285 0.35533 0.35597 0.36033 0.39820 Eigenvalues --- 0.41614 0.42577 0.46245 0.46810 0.48143 Eigenvalues --- 0.484421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.89683959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06525 -0.04471 -0.01644 0.00789 -0.01199 Iteration 1 RMS(Cart)= 0.00008386 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68746 -0.00001 0.00001 -0.00002 -0.00002 2.68744 R2 2.07555 0.00001 0.00003 0.00001 0.00003 2.07559 R3 2.07373 0.00001 0.00003 0.00000 0.00003 2.07376 R4 2.06439 0.00000 0.00000 -0.00001 -0.00001 2.06439 R5 2.59332 -0.00002 -0.00003 -0.00003 -0.00006 2.59327 R6 2.64525 -0.00001 0.00000 0.00001 0.00000 2.64526 R7 2.64550 -0.00001 0.00002 0.00000 0.00002 2.64552 R8 2.63947 0.00001 0.00001 0.00001 0.00002 2.63949 R9 2.05098 0.00000 0.00001 -0.00001 0.00000 2.05098 R10 2.63600 0.00000 0.00000 -0.00003 -0.00003 2.63596 R11 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64134 0.00003 0.00001 0.00002 0.00003 2.64137 R13 2.05269 0.00000 0.00000 0.00000 0.00000 2.05269 R14 2.63220 -0.00001 -0.00001 -0.00002 -0.00003 2.63217 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05156 0.00000 0.00000 0.00000 0.00001 2.05157 A1 1.95727 -0.00001 0.00000 -0.00004 -0.00004 1.95722 A2 1.94207 0.00001 0.00001 0.00003 0.00004 1.94211 A3 1.85257 0.00000 0.00000 -0.00002 -0.00002 1.85255 A4 1.90304 0.00000 -0.00002 0.00000 -0.00002 1.90302 A5 1.89502 0.00001 0.00003 0.00003 0.00005 1.89507 A6 1.91257 0.00000 -0.00001 0.00000 -0.00002 1.91255 A7 2.04761 -0.00001 -0.00004 0.00004 0.00000 2.04762 A8 2.15283 0.00000 0.00001 0.00000 0.00000 2.15283 A9 2.03465 0.00001 0.00000 0.00003 0.00002 2.03467 A10 2.09346 0.00007 0.00000 -0.00002 -0.00003 2.09343 A11 2.08685 -0.00003 0.00000 0.00003 0.00003 2.08688 A12 2.10190 0.00001 0.00000 -0.00004 -0.00004 2.10186 A13 2.09443 0.00002 0.00000 0.00001 0.00002 2.09444 A14 2.10695 0.00000 0.00000 -0.00001 -0.00001 2.10695 A15 2.08090 0.00000 -0.00001 0.00001 0.00000 2.08089 A16 2.09530 0.00000 0.00001 0.00000 0.00001 2.09531 A17 2.08316 0.00001 0.00000 -0.00001 -0.00001 2.08315 A18 2.09972 0.00000 0.00001 0.00002 0.00002 2.09974 A19 2.10030 -0.00001 0.00000 -0.00001 -0.00001 2.10029 A20 2.10262 0.00000 0.00000 0.00002 0.00002 2.10264 A21 2.09597 0.00000 0.00000 -0.00003 -0.00002 2.09595 A22 2.08457 0.00000 0.00000 0.00000 0.00000 2.08458 A23 2.09315 -0.00004 0.00000 0.00000 0.00000 2.09315 A24 2.06883 0.00002 0.00000 0.00001 0.00000 2.06884 A25 2.12120 0.00002 0.00000 0.00000 0.00000 2.12120 D1 -1.31427 0.00000 0.00009 0.00004 0.00014 -1.31413 D2 0.82258 0.00000 0.00008 0.00004 0.00012 0.82270 D3 2.90218 0.00000 0.00006 0.00005 0.00011 2.90229 D4 0.69813 -0.00358 0.00000 0.00000 0.00000 0.69813 D5 -2.51563 -0.00248 -0.00006 0.00001 -0.00004 -2.51567 D6 3.08780 0.00062 -0.00002 -0.00006 -0.00009 3.08772 D7 -0.05375 0.00068 -0.00002 -0.00010 -0.00013 -0.05387 D8 0.02070 -0.00052 0.00003 -0.00008 -0.00005 0.02066 D9 -3.12085 -0.00046 0.00004 -0.00012 -0.00009 -3.12093 D10 -3.08414 -0.00055 0.00001 0.00007 0.00009 -3.08405 D11 0.05692 -0.00062 0.00006 0.00004 0.00010 0.05702 D12 -0.01212 0.00052 -0.00004 0.00009 0.00005 -0.01207 D13 3.12894 0.00044 0.00001 0.00006 0.00006 3.12900 D14 -0.01499 0.00021 -0.00002 0.00003 0.00001 -0.01498 D15 3.13603 0.00014 0.00002 -0.00002 0.00000 3.13603 D16 3.12656 0.00015 -0.00002 0.00007 0.00005 3.12661 D17 -0.00561 0.00008 0.00001 0.00003 0.00004 -0.00557 D18 0.00058 0.00010 0.00002 0.00001 0.00003 0.00060 D19 -3.13871 -0.00004 -0.00001 -0.00002 -0.00002 -3.13873 D20 3.13267 0.00018 -0.00002 0.00006 0.00003 3.13270 D21 -0.00662 0.00004 -0.00004 0.00003 -0.00002 -0.00663 D22 0.00818 -0.00011 -0.00002 0.00000 -0.00002 0.00816 D23 -3.13958 -0.00017 0.00000 -0.00001 -0.00001 -3.13959 D24 -3.13572 0.00003 0.00000 0.00003 0.00003 -3.13570 D25 -0.00029 -0.00003 0.00003 0.00001 0.00004 -0.00025 D26 -0.00241 -0.00020 0.00004 -0.00005 -0.00001 -0.00242 D27 3.13974 -0.00012 -0.00001 -0.00002 -0.00003 3.13971 D28 -3.13788 -0.00014 0.00001 -0.00003 -0.00003 -3.13791 D29 0.00427 -0.00006 -0.00004 0.00000 -0.00004 0.00422 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.456566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.1431 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2725 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1444 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0359 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.5765 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5822 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3196 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3479 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.577 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9464 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 119.5679 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.4303 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.0019 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7196 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.2266 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0516 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3563 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3051 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3385 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4713 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0904 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4373 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9286 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5354 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.536 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -75.3023 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 47.1305 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 166.2828 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 39.9999 -DE/DX = -0.0036 ! ! D5 D(1,2,3,8) -144.135 -DE/DX = -0.0025 ! ! D6 D(2,3,4,5) 176.918 -DE/DX = 0.0006 ! ! D7 D(2,3,4,13) -3.0794 -DE/DX = 0.0007 ! ! D8 D(8,3,4,5) 1.1861 -DE/DX = -0.0005 ! ! D9 D(8,3,4,13) -178.8113 -DE/DX = -0.0005 ! ! D10 D(2,3,8,7) -176.7081 -DE/DX = -0.0005 ! ! D11 D(2,3,8,9) 3.261 -DE/DX = -0.0006 ! ! D12 D(4,3,8,7) -0.6942 -DE/DX = 0.0005 ! ! D13 D(4,3,8,9) 179.275 -DE/DX = 0.0004 ! ! D14 D(3,4,5,6) -0.8587 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.6812 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.1387 -DE/DX = 0.0002 ! ! D17 D(13,4,5,12) -0.3214 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) 0.0331 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.8347 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4887 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.379 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4687 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8845 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.6636 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0168 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1382 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.8936 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.7873 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.2445 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04096386 RMS(Int)= 0.01338918 Iteration 2 RMS(Cart)= 0.00166102 RMS(Int)= 0.01333927 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.01333927 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01333927 Iteration 1 RMS(Cart)= 0.01662561 RMS(Int)= 0.00545881 Iteration 2 RMS(Cart)= 0.00678549 RMS(Int)= 0.00608194 Iteration 3 RMS(Cart)= 0.00277256 RMS(Int)= 0.00663978 Iteration 4 RMS(Cart)= 0.00113356 RMS(Int)= 0.00690545 Iteration 5 RMS(Cart)= 0.00046357 RMS(Int)= 0.00701952 Iteration 6 RMS(Cart)= 0.00018960 RMS(Int)= 0.00706702 Iteration 7 RMS(Cart)= 0.00007755 RMS(Int)= 0.00708659 Iteration 8 RMS(Cart)= 0.00003172 RMS(Int)= 0.00709462 Iteration 9 RMS(Cart)= 0.00001297 RMS(Int)= 0.00709791 Iteration 10 RMS(Cart)= 0.00000531 RMS(Int)= 0.00709925 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00709981 Iteration 12 RMS(Cart)= 0.00000089 RMS(Int)= 0.00710003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410979 0.249265 0.486353 2 8 0 0.694690 -0.634248 0.629419 3 6 0 1.599888 -0.353959 1.622131 4 6 0 1.257270 0.291336 2.815906 5 6 0 2.238589 0.511532 3.785178 6 6 0 3.552424 0.090489 3.577629 7 6 0 3.885769 -0.552323 2.381759 8 6 0 2.918627 -0.768932 1.403011 9 1 0 3.159299 -1.259771 0.465039 10 1 0 4.907088 -0.880010 2.205508 11 1 0 4.309940 0.264377 4.336490 12 1 0 1.967101 1.012192 4.711123 13 1 0 0.237026 0.617184 2.991993 14 1 0 -1.165227 0.099262 1.271383 15 1 0 -0.087059 1.298298 0.496789 16 1 0 -0.863026 0.015310 -0.480461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422521 0.000000 3 C 2.386934 1.372378 0.000000 4 C 2.865597 2.440067 1.399605 0.000000 5 C 4.239250 3.695301 2.415737 1.396768 0.000000 6 C 5.028893 4.169392 2.798912 2.426581 1.395177 7 C 4.764153 3.641482 2.416948 2.794504 2.411343 8 C 3.600453 2.358491 1.399746 2.424985 2.788684 9 H 3.876149 2.548057 2.142690 3.398563 3.874086 10 H 5.701981 4.504303 3.399210 3.881470 3.398917 11 H 6.091868 5.255466 3.885159 3.410527 2.157666 12 H 4.907749 4.581495 3.397511 2.148333 1.087078 13 H 2.614098 2.712433 2.162645 1.085394 2.155587 14 H 1.098937 2.099869 2.823880 2.879399 4.251482 15 H 1.097954 2.088889 2.615748 2.863477 4.103796 16 H 1.092616 2.019960 3.259325 3.929107 5.297351 6 7 8 9 10 6 C 0.000000 7 C 1.398010 0.000000 8 C 2.422657 1.392922 0.000000 9 H 3.415548 2.168423 1.085651 0.000000 10 H 2.158634 1.086985 2.147165 2.495640 0.000000 11 H 1.086248 2.160530 3.407165 4.316843 2.491443 12 H 2.155828 3.399254 3.875746 4.961087 4.301402 13 H 3.407674 3.879878 3.411329 4.295129 4.966853 14 H 5.251199 5.212491 4.177195 4.604204 6.221301 15 H 4.918965 4.770878 3.758833 4.133227 5.710188 16 H 5.997495 5.573649 4.296906 4.324223 6.427305 11 12 13 14 15 11 H 0.000000 12 H 2.487664 0.000000 13 H 4.303576 2.470748 0.000000 14 H 6.276910 4.740963 2.279267 0.000000 15 H 5.928397 4.697025 2.606721 1.788890 0.000000 16 H 7.072808 5.996326 3.691924 1.779699 1.789748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9786842 1.5589333 1.2111679 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0631311217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769520088 A.U. after 12 cycles Convg = 0.7360D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063067 -0.001825279 0.000975903 2 8 0.002395241 0.003098484 -0.001542012 3 6 -0.002696410 0.000007889 -0.000176610 4 6 0.000214115 0.001087503 -0.000209948 5 6 0.000760598 -0.000391849 0.000077837 6 6 -0.000302832 0.000444684 0.000343056 7 6 -0.000590308 -0.000101177 -0.000349159 8 6 0.000327945 -0.001682030 0.000655536 9 1 0.000021560 -0.000040910 0.000027770 10 1 -0.000049981 0.000054490 -0.000064195 11 1 -0.000027147 -0.000029733 0.000004087 12 1 0.000021855 0.000021817 -0.000039660 13 1 0.000490389 -0.000084034 0.000299832 14 1 0.000367336 -0.000125401 -0.000182253 15 1 -0.000065749 -0.000364704 0.000014977 16 1 0.000196453 -0.000069748 0.000164840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003098484 RMS 0.000883208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003011321 RMS 0.000702382 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 16 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00413 0.01785 0.01927 0.01946 0.02269 Eigenvalues --- 0.02338 0.02429 0.02587 0.02694 0.02829 Eigenvalues --- 0.10050 0.10768 0.12966 0.14152 0.14207 Eigenvalues --- 0.15387 0.15919 0.16012 0.19000 0.19526 Eigenvalues --- 0.20789 0.21132 0.22054 0.24063 0.27388 Eigenvalues --- 0.32444 0.33440 0.34174 0.34791 0.35216 Eigenvalues --- 0.35285 0.35533 0.35597 0.36034 0.39817 Eigenvalues --- 0.41615 0.42583 0.46246 0.46810 0.48144 Eigenvalues --- 0.484461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.30292199D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.03566 0.96434 Iteration 1 RMS(Cart)= 0.07723543 RMS(Int)= 0.04852169 Iteration 2 RMS(Cart)= 0.00713086 RMS(Int)= 0.04797838 Iteration 3 RMS(Cart)= 0.00016259 RMS(Int)= 0.04797828 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.04797828 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.04797828 Iteration 1 RMS(Cart)= 0.04684065 RMS(Int)= 0.01680312 Iteration 2 RMS(Cart)= 0.02338771 RMS(Int)= 0.01833426 Iteration 3 RMS(Cart)= 0.00955702 RMS(Int)= 0.02017437 Iteration 4 RMS(Cart)= 0.00390754 RMS(Int)= 0.02107660 Iteration 5 RMS(Cart)= 0.00159905 RMS(Int)= 0.02146718 Iteration 6 RMS(Cart)= 0.00065462 RMS(Int)= 0.02163041 Iteration 7 RMS(Cart)= 0.00026804 RMS(Int)= 0.02169779 Iteration 8 RMS(Cart)= 0.00010976 RMS(Int)= 0.02172548 Iteration 9 RMS(Cart)= 0.00004494 RMS(Int)= 0.02173683 Iteration 10 RMS(Cart)= 0.00001840 RMS(Int)= 0.02174148 Iteration 11 RMS(Cart)= 0.00000754 RMS(Int)= 0.02174338 Iteration 12 RMS(Cart)= 0.00000309 RMS(Int)= 0.02174416 Iteration 13 RMS(Cart)= 0.00000126 RMS(Int)= 0.02174448 Iteration 14 RMS(Cart)= 0.00000052 RMS(Int)= 0.02174461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68818 -0.00114 -0.00073 -0.00010 0.00542 2.69359 R2 2.07669 -0.00036 -0.00121 0.00012 0.00810 2.08479 R3 2.07483 -0.00037 -0.00114 0.00006 0.00781 2.08264 R4 2.06475 -0.00021 -0.00028 -0.00009 0.00261 2.06736 R5 2.59342 -0.00094 -0.00009 -0.00018 0.00095 2.59437 R6 2.64487 0.00057 0.00042 -0.00006 0.00080 2.64567 R7 2.64514 0.00041 0.00030 0.00014 -0.00155 2.64358 R8 2.63951 0.00036 -0.00006 0.00010 0.00055 2.64006 R9 2.05110 -0.00044 -0.00012 -0.00003 0.00089 2.05198 R10 2.63650 -0.00069 -0.00052 -0.00006 0.00139 2.63789 R11 2.05428 -0.00003 -0.00003 0.00000 0.00030 2.05458 R12 2.64186 0.00003 -0.00059 0.00017 0.00156 2.64342 R13 2.05271 -0.00002 -0.00002 -0.00001 0.00018 2.05290 R14 2.63224 -0.00051 0.00005 -0.00018 -0.00007 2.63217 R15 2.05410 -0.00005 -0.00008 0.00002 0.00044 2.05454 R16 2.05158 0.00000 -0.00005 0.00003 0.00008 2.05166 A1 1.95719 -0.00031 -0.00024 0.00021 -0.00037 1.95681 A2 1.94244 0.00005 -0.00056 0.00026 0.00251 1.94495 A3 1.85207 -0.00018 0.00086 -0.00041 -0.00355 1.84852 A4 1.90298 0.00015 0.00008 -0.00002 -0.00027 1.90272 A5 1.89538 0.00016 -0.00031 0.00003 0.00237 1.89776 A6 1.91246 0.00013 0.00019 -0.00008 -0.00075 1.91170 A7 2.04718 0.00219 0.00131 -0.00059 -0.00287 2.04431 A8 2.15277 0.00226 0.00020 0.00007 -0.00660 2.14618 A9 2.03491 -0.00171 -0.00041 -0.00020 -0.00212 2.03279 A10 2.09536 -0.00056 -0.00191 0.00013 0.00418 2.09954 A11 2.08585 0.00002 0.00095 -0.00005 -0.00365 2.08220 A12 2.10237 0.00037 -0.00021 -0.00009 0.00218 2.10455 A13 2.09496 -0.00039 -0.00073 0.00015 0.00146 2.09641 A14 2.10691 0.00022 0.00014 -0.00006 -0.00256 2.10435 A15 2.08085 -0.00010 0.00000 -0.00002 0.00233 2.08318 A16 2.09541 -0.00012 -0.00017 0.00007 -0.00138 2.09404 A17 2.08352 -0.00017 -0.00044 0.00007 0.00222 2.08574 A18 2.09957 0.00008 0.00012 0.00005 -0.00204 2.09753 A19 2.10008 0.00009 0.00032 -0.00012 -0.00077 2.09931 A20 2.10250 0.00031 0.00015 0.00001 -0.00133 2.10117 A21 2.09596 -0.00010 0.00004 -0.00005 -0.00004 2.09592 A22 2.08469 -0.00021 -0.00017 0.00004 0.00135 2.08603 A23 2.09214 0.00019 0.00101 -0.00009 -0.00405 2.08809 A24 2.06933 -0.00006 -0.00048 0.00001 0.00240 2.07173 A25 2.12171 -0.00013 -0.00053 0.00008 0.00156 2.12327 D1 -1.31413 -0.00005 0.00493 -0.00479 0.00022 -1.31391 D2 0.82287 -0.00004 0.00445 -0.00448 0.00144 0.82431 D3 2.90223 0.00003 0.00490 -0.00468 -0.00026 2.90198 D4 0.52360 -0.00268 0.16831 0.00000 0.00000 0.52360 D5 -2.63642 -0.00301 0.11503 -0.00027 -0.08529 -2.72170 D6 3.11793 -0.00019 -0.02992 -0.00008 0.01175 3.12968 D7 -0.02064 -0.00015 -0.03215 -0.00093 0.01476 -0.00588 D8 -0.00462 0.00017 0.02506 0.00021 0.10025 0.09563 D9 3.13999 0.00020 -6.03633 -0.00064 0.10326 -3.03994 D10 -3.11080 0.00008 0.02668 -0.00021 -0.02200 -3.13280 D11 0.02654 0.00014 0.03005 0.00021 -0.03212 -0.00558 D12 0.01301 -0.00021 -0.02464 -0.00048 -0.10498 -0.09198 D13 -3.13283 -0.00015 6.03787 -0.00005 -0.11510 3.03525 D14 -0.00469 -0.00001 -0.01031 0.00006 -0.01668 -0.02137 D15 -3.14043 -0.00004 6.05292 -0.00050 -0.08363 3.05912 D16 3.13390 -0.00004 -0.00809 0.00091 -0.01968 3.11422 D17 -0.00184 -0.00008 -0.00401 0.00034 -0.08663 -0.08848 D18 0.00557 -0.00010 -0.00490 -0.00006 -0.06139 -0.05583 D19 -3.14051 -0.00002 0.00221 -0.00045 -0.01970 3.12298 D20 3.14126 -0.00007 -0.00901 0.00051 0.00599 -3.13594 D21 -0.00482 0.00002 -0.00190 0.00012 0.04769 0.04287 D22 0.00292 0.00006 0.00539 -0.00021 0.05683 0.05975 D23 3.13539 0.00005 -6.05103 0.00006 0.05459 -3.09321 D24 -3.13419 -0.00002 -0.00172 0.00018 0.01509 -3.11910 D25 -0.00172 -0.00003 0.00101 0.00046 0.01285 0.01113 D26 -0.01217 0.00009 0.00935 0.00048 0.02588 0.01370 D27 3.13380 0.00003 0.00589 0.00004 0.03630 -3.11309 D28 3.13849 0.00010 -6.05251 0.00021 0.02811 -3.11659 D29 0.00127 0.00004 0.00317 -0.00023 0.03853 0.03981 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.141810 0.001800 NO RMS Displacement 0.038494 0.001200 NO Predicted change in Energy=-6.930258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411647 0.267263 0.490616 2 8 0 0.718994 -0.593984 0.598498 3 6 0 1.619155 -0.323063 1.599053 4 6 0 1.253323 0.272009 2.812370 5 6 0 2.230780 0.500203 3.784111 6 6 0 3.554826 0.117431 3.562857 7 6 0 3.888567 -0.559762 2.385245 8 6 0 2.924159 -0.788838 1.406687 9 1 0 3.154107 -1.334814 0.496871 10 1 0 4.907744 -0.902033 2.223472 11 1 0 4.313079 0.313530 4.315681 12 1 0 1.963715 1.031545 4.694294 13 1 0 0.220890 0.549626 3.002393 14 1 0 -1.161053 0.069222 1.275647 15 1 0 -0.115820 1.327938 0.535907 16 1 0 -0.859397 0.053727 -0.484452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425389 0.000000 3 C 2.387734 1.372880 0.000000 4 C 2.857042 2.436531 1.400029 0.000000 5 C 4.228923 3.692001 2.413779 1.397059 0.000000 6 C 5.019365 4.163590 2.792380 2.425704 1.395910 7 C 4.771313 3.638658 2.413370 2.796209 2.414251 8 C 3.616924 2.356670 1.398924 2.427557 2.791871 9 H 3.909129 2.547339 2.143484 3.399470 3.876308 10 H 5.715414 4.503450 3.397046 3.883293 3.401175 11 H 6.079169 5.249618 3.878472 3.409366 2.157170 12 H 4.888494 4.578998 3.396204 2.150160 1.087236 13 H 2.605542 2.708258 2.164738 1.085863 2.157124 14 H 1.103224 2.105457 2.826311 2.869120 4.240597 15 H 1.102088 2.096334 2.620348 2.858640 4.091761 16 H 1.094000 2.020798 3.259782 3.921768 5.288588 6 7 8 9 10 6 C 0.000000 7 C 1.398837 0.000000 8 C 2.422423 1.392887 0.000000 9 H 3.416118 2.169354 1.085694 0.000000 10 H 2.159548 1.087217 2.148152 2.498738 0.000000 11 H 1.086345 2.160887 3.406840 4.317819 2.491698 12 H 2.155781 3.401327 3.878738 4.963371 4.302441 13 H 3.408232 3.881169 3.412540 4.293311 4.967961 14 H 5.241485 5.208214 4.176410 4.604174 6.218682 15 H 4.909317 4.797768 3.805322 4.217131 5.749508 16 H 5.989168 5.581639 4.312959 4.358813 6.442533 11 12 13 14 15 11 H 0.000000 12 H 2.485641 0.000000 13 H 4.304240 2.476331 0.000000 14 H 6.266388 4.730474 2.263228 0.000000 15 H 5.910234 4.658808 2.608198 1.795576 0.000000 16 H 7.061394 5.978754 3.683886 1.785829 1.793782 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9597923 1.5627413 1.2114167 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0094883147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768854450 A.U. after 12 cycles Convg = 0.6938D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957683 -0.001426596 0.001391070 2 8 0.000979256 0.005448581 -0.001686717 3 6 -0.007404053 -0.009074735 0.003079913 4 6 0.001872329 0.003297504 -0.000578629 5 6 0.002479840 0.004101362 -0.002627515 6 6 -0.000813225 -0.002190579 0.001838111 7 6 -0.000650102 0.000745063 -0.000119064 8 6 0.001609842 0.000617878 0.000395589 9 1 0.000452542 0.001880220 -0.000946044 10 1 -0.000277290 -0.000038978 0.000017693 11 1 0.000044965 0.000056047 -0.000127001 12 1 -0.000604557 -0.002357671 0.001040372 13 1 0.001256319 0.001480298 -0.000662845 14 1 0.002211838 0.000323201 -0.002275099 15 1 -0.000519005 -0.003060344 0.000082438 16 1 0.000318985 0.000198749 0.001177727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009074735 RMS 0.002414701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003992400 RMS 0.001341952 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 16 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 6.66D-04 DEPred=-6.93D-04 R=-9.60D-01 Trust test=-9.60D-01 RLast= 2.95D-01 DXMaxT set to 7.80D-02 ITU= -1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.83851. Iteration 1 RMS(Cart)= 0.03215659 RMS(Int)= 0.00061801 Iteration 2 RMS(Cart)= 0.00092641 RMS(Int)= 0.00005073 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005072 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69359 -0.00326 -0.00454 0.00000 -0.00454 2.68905 R2 2.08479 -0.00318 -0.00679 0.00000 -0.00679 2.07800 R3 2.08264 -0.00308 -0.00655 0.00000 -0.00655 2.07609 R4 2.06736 -0.00122 -0.00219 0.00000 -0.00219 2.06517 R5 2.59437 -0.00067 -0.00080 0.00000 -0.00080 2.59357 R6 2.64567 0.00042 -0.00067 0.00000 -0.00066 2.64501 R7 2.64358 0.00104 0.00130 0.00000 0.00133 2.64491 R8 2.64006 0.00052 -0.00046 0.00000 -0.00048 2.63958 R9 2.05198 -0.00093 -0.00074 0.00000 -0.00074 2.05124 R10 2.63789 -0.00133 -0.00116 0.00000 -0.00119 2.63670 R11 2.05458 -0.00013 -0.00025 0.00000 -0.00025 2.05433 R12 2.64342 -0.00067 -0.00131 0.00000 -0.00132 2.64210 R13 2.05290 -0.00005 -0.00015 0.00000 -0.00015 2.05274 R14 2.63217 -0.00032 0.00006 0.00000 0.00007 2.63224 R15 2.05454 -0.00025 -0.00037 0.00000 -0.00037 2.05417 R16 2.05166 -0.00006 -0.00007 0.00000 -0.00007 2.05160 A1 1.95681 -0.00033 0.00031 0.00000 0.00031 1.95713 A2 1.94495 -0.00044 -0.00210 0.00000 -0.00210 1.94285 A3 1.84852 0.00035 0.00298 0.00000 0.00298 1.85150 A4 1.90272 0.00024 0.00022 0.00000 0.00022 1.90294 A5 1.89776 -0.00008 -0.00199 0.00000 -0.00199 1.89577 A6 1.91170 0.00029 0.00063 0.00000 0.00063 1.91233 A7 2.04431 0.00315 0.00241 0.00000 0.00241 2.04672 A8 2.14618 0.00399 0.00553 0.00000 0.00561 2.15178 A9 2.03279 -0.00195 0.00178 0.00000 0.00185 2.03464 A10 2.09954 -0.00183 -0.00351 0.00000 -0.00323 2.09631 A11 2.08220 0.00068 0.00306 0.00000 0.00315 2.08536 A12 2.10455 -0.00011 -0.00183 0.00000 -0.00188 2.10268 A13 2.09641 -0.00058 -0.00122 0.00000 -0.00127 2.09515 A14 2.10435 0.00063 0.00214 0.00000 0.00229 2.10664 A15 2.08318 -0.00034 -0.00195 0.00000 -0.00189 2.08129 A16 2.09404 -0.00020 0.00115 0.00000 0.00121 2.09525 A17 2.08574 -0.00063 -0.00186 0.00000 -0.00177 2.08397 A18 2.09753 0.00043 0.00171 0.00000 0.00172 2.09925 A19 2.09931 0.00024 0.00065 0.00000 0.00065 2.09997 A20 2.10117 0.00061 0.00111 0.00000 0.00121 2.10238 A21 2.09592 -0.00024 0.00003 0.00000 -0.00002 2.09591 A22 2.08603 -0.00037 -0.00113 0.00000 -0.00118 2.08486 A23 2.08809 0.00079 0.00339 0.00000 0.00353 2.09162 A24 2.07173 -0.00046 -0.00202 0.00000 -0.00208 2.06965 A25 2.12327 -0.00033 -0.00131 0.00000 -0.00137 2.12189 D1 -1.31391 -0.00004 -0.00018 0.00000 -0.00018 -1.31410 D2 0.82431 -0.00029 -0.00120 0.00000 -0.00120 0.82310 D3 2.90198 0.00003 0.00022 0.00000 0.00022 2.90219 D4 0.52360 -0.00371 0.00000 0.00000 0.00000 0.52360 D5 -2.72170 -0.00150 0.07151 0.00000 0.07148 -2.65022 D6 3.12968 0.00004 -0.00985 0.00000 -0.00986 3.11982 D7 -0.00588 0.00033 -0.01238 0.00000 -0.01239 -0.01827 D8 0.09563 -0.00227 -0.08406 0.00000 -0.08407 0.01155 D9 -3.03994 -0.00198 -0.08659 0.00000 -0.08660 -3.12654 D10 -3.13280 -0.00012 0.01845 0.00000 0.01842 -3.11438 D11 -0.00558 -0.00004 0.02693 0.00000 0.02691 0.02134 D12 -0.09198 0.00239 0.08803 0.00000 0.08804 -0.00393 D13 3.03525 0.00248 0.09651 0.00000 0.09653 3.13178 D14 -0.02137 0.00026 0.01399 0.00000 0.01397 -0.00741 D15 3.05912 0.00187 0.07013 0.00000 0.07013 3.12924 D16 3.11422 -0.00003 0.01650 0.00000 0.01648 3.13070 D17 -0.08848 0.00158 0.07264 0.00000 0.07264 -0.01584 D18 -0.05583 0.00147 0.05148 0.00000 0.05147 -0.00436 D19 3.12298 0.00047 0.01652 0.00000 0.01652 3.13950 D20 -3.13594 -0.00014 -0.00502 0.00000 -0.00503 -3.14097 D21 0.04287 -0.00115 -0.03999 0.00000 -0.03998 0.00288 D22 0.05975 -0.00134 -0.04765 0.00000 -0.04765 0.01210 D23 -3.09321 -0.00116 -0.04577 0.00000 -0.04577 -3.13898 D24 -3.11910 -0.00033 -0.01266 0.00000 -0.01265 -3.13175 D25 0.01113 -0.00015 -0.01078 0.00000 -0.01077 0.00035 D26 0.01370 -0.00052 -0.02170 0.00000 -0.02169 -0.00799 D27 -3.11309 -0.00061 -0.03044 0.00000 -0.03044 3.13966 D28 -3.11659 -0.00071 -0.02357 0.00000 -0.02356 -3.14015 D29 0.03981 -0.00079 -0.03231 0.00000 -0.03231 0.00750 Item Value Threshold Converged? Maximum Force 0.003997 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.116680 0.001800 NO RMS Displacement 0.032250 0.001200 NO Predicted change in Energy=-2.543447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411158 0.252104 0.486893 2 8 0 0.698395 -0.628140 0.624547 3 6 0 1.602842 -0.349162 1.618423 4 6 0 1.256646 0.288645 2.815274 5 6 0 2.237441 0.510283 3.784804 6 6 0 3.552929 0.095068 3.575281 7 6 0 3.886166 -0.553892 2.382557 8 6 0 2.919468 -0.772740 1.403867 9 1 0 3.158553 -1.273070 0.470507 10 1 0 4.907083 -0.884258 2.208761 11 1 0 4.310613 0.272697 4.333128 12 1 0 1.966853 1.016341 4.708104 13 1 0 0.234386 0.607080 2.993679 14 1 0 -1.164734 0.094808 1.272111 15 1 0 -0.091519 1.303083 0.502516 16 1 0 -0.862543 0.021152 -0.481203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422985 0.000000 3 C 2.387064 1.372459 0.000000 4 C 2.864308 2.439555 1.399680 0.000000 5 C 4.237682 3.694848 2.415486 1.396808 0.000000 6 C 5.027602 4.168720 2.798120 2.426519 1.395282 7 C 4.765518 3.641154 2.416482 2.794904 2.411858 8 C 3.603361 2.358265 1.399627 2.425610 2.789295 9 H 3.881914 2.547949 2.142791 3.399138 3.874708 10 H 5.704369 4.504263 3.398946 3.881913 3.399359 11 H 6.090079 5.254827 3.884374 3.410403 2.157579 12 H 4.904856 4.581347 3.397533 2.148660 1.087104 13 H 2.612797 2.711800 2.162961 1.085470 2.155802 14 H 1.099630 2.100772 2.824273 2.877848 4.249829 15 H 1.098622 2.090090 2.616490 2.862775 4.101951 16 H 1.092840 2.020097 3.259400 3.928012 5.296034 6 7 8 9 10 6 C 0.000000 7 C 1.398137 0.000000 8 C 2.422685 1.392923 0.000000 9 H 3.415692 2.168542 1.085658 0.000000 10 H 2.158747 1.087022 2.147302 2.496008 0.000000 11 H 1.086264 2.160586 3.407168 4.316999 2.491437 12 H 2.155846 3.399642 3.876373 4.961731 4.301621 13 H 3.407806 3.880313 3.411901 4.295592 4.967321 14 H 5.249851 5.212053 4.177404 4.604831 6.221161 15 H 4.917640 4.775446 3.766632 4.147355 5.716796 16 H 5.996409 5.575127 4.299693 4.330125 6.429950 11 12 13 14 15 11 H 0.000000 12 H 2.487333 0.000000 13 H 4.303668 2.471475 0.000000 14 H 6.275420 4.739420 2.276786 0.000000 15 H 5.925711 4.691064 2.607015 1.789970 0.000000 16 H 7.071252 5.993729 3.690714 1.780689 1.790399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9755214 1.5594494 1.2110835 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0474331495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769545827 A.U. after 11 cycles Convg = 0.7820D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040829 -0.001755047 0.001047776 2 8 0.002177543 0.003482222 -0.001566577 3 6 -0.003386546 -0.001456366 0.000395128 4 6 0.000490585 0.001434305 -0.000290980 5 6 0.001027689 0.000335635 -0.000356361 6 6 -0.000395659 0.000015680 0.000562775 7 6 -0.000613032 0.000039213 -0.000304621 8 6 0.000479689 -0.001299244 0.000599553 9 1 0.000083612 0.000279556 -0.000116370 10 1 -0.000087401 0.000038673 -0.000052315 11 1 -0.000015870 -0.000015913 -0.000018285 12 1 -0.000082536 -0.000368416 0.000120532 13 1 0.000625494 0.000162617 0.000137326 14 1 0.000670760 -0.000069523 -0.000523556 15 1 -0.000151075 -0.000801293 0.000038091 16 1 0.000217577 -0.000022099 0.000327883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482222 RMS 0.000994611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002852368 RMS 0.000747300 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 16 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.01762 0.01835 0.01949 0.02278 Eigenvalues --- 0.02343 0.02438 0.02593 0.02718 0.02907 Eigenvalues --- 0.10047 0.10769 0.12960 0.14152 0.14208 Eigenvalues --- 0.15385 0.15910 0.16012 0.18982 0.19524 Eigenvalues --- 0.20783 0.21132 0.22048 0.24020 0.27471 Eigenvalues --- 0.32433 0.33395 0.34124 0.34695 0.35216 Eigenvalues --- 0.35285 0.35531 0.35571 0.35798 0.39832 Eigenvalues --- 0.41613 0.42585 0.46269 0.46808 0.48140 Eigenvalues --- 0.484911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87398109D-04 EMin= 4.12897114D-03 Quartic linear search produced a step of 0.00136. Iteration 1 RMS(Cart)= 0.02055467 RMS(Int)= 0.00015381 Iteration 2 RMS(Cart)= 0.00029017 RMS(Int)= 0.00004821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004821 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68905 -0.00149 0.00000 -0.00465 -0.00465 2.68440 R2 2.07800 -0.00082 0.00000 -0.00193 -0.00193 2.07607 R3 2.07609 -0.00081 0.00000 -0.00223 -0.00223 2.07386 R4 2.06517 -0.00038 0.00000 -0.00109 -0.00109 2.06408 R5 2.59357 -0.00092 0.00000 -0.00444 -0.00444 2.58913 R6 2.64501 0.00054 0.00000 0.00034 0.00036 2.64537 R7 2.64491 0.00047 0.00000 0.00247 0.00249 2.64740 R8 2.63958 0.00035 0.00000 0.00132 0.00132 2.64091 R9 2.05124 -0.00052 0.00000 -0.00101 -0.00101 2.05023 R10 2.63670 -0.00080 0.00000 -0.00208 -0.00209 2.63461 R11 2.05433 -0.00005 0.00000 -0.00002 -0.00002 2.05431 R12 2.64210 -0.00010 0.00000 0.00030 0.00028 2.64238 R13 2.05274 -0.00003 0.00000 -0.00013 -0.00013 2.05262 R14 2.63224 -0.00049 0.00000 -0.00177 -0.00177 2.63047 R15 2.05417 -0.00009 0.00000 -0.00014 -0.00014 2.05403 R16 2.05160 -0.00001 0.00000 -0.00011 -0.00011 2.05149 A1 1.95713 -0.00031 0.00000 -0.00183 -0.00183 1.95529 A2 1.94285 -0.00003 0.00000 0.00013 0.00013 1.94297 A3 1.85150 -0.00010 0.00000 0.00023 0.00022 1.85172 A4 1.90294 0.00017 0.00000 0.00051 0.00051 1.90345 A5 1.89577 0.00012 0.00000 0.00022 0.00022 1.89599 A6 1.91233 0.00015 0.00000 0.00080 0.00080 1.91314 A7 2.04672 0.00233 0.00000 0.00914 0.00914 2.05586 A8 2.15178 0.00253 0.00000 0.00985 0.00967 2.16146 A9 2.03464 -0.00175 0.00000 -0.00761 -0.00776 2.02688 A10 2.09631 -0.00078 0.00000 -0.00309 -0.00317 2.09314 A11 2.08536 0.00013 0.00000 0.00025 0.00029 2.08564 A12 2.10268 0.00029 0.00000 0.00345 0.00342 2.10610 A13 2.09515 -0.00042 0.00000 -0.00368 -0.00370 2.09144 A14 2.10664 0.00028 0.00000 0.00208 0.00207 2.10870 A15 2.08129 -0.00015 0.00000 -0.00202 -0.00205 2.07924 A16 2.09525 -0.00013 0.00000 -0.00001 -0.00004 2.09521 A17 2.08397 -0.00026 0.00000 -0.00197 -0.00198 2.08199 A18 2.09925 0.00014 0.00000 0.00098 0.00098 2.10023 A19 2.09997 0.00012 0.00000 0.00099 0.00100 2.10096 A20 2.10238 0.00036 0.00000 0.00087 0.00087 2.10326 A21 2.09591 -0.00012 0.00000 0.00025 0.00025 2.09616 A22 2.08486 -0.00024 0.00000 -0.00109 -0.00110 2.08376 A23 2.09162 0.00028 0.00000 0.00185 0.00187 2.09349 A24 2.06965 -0.00012 0.00000 -0.00144 -0.00147 2.06819 A25 2.12189 -0.00016 0.00000 -0.00037 -0.00039 2.12150 D1 -1.31410 -0.00005 0.00000 0.00393 0.00393 -1.31016 D2 0.82310 -0.00008 0.00000 0.00336 0.00336 0.82646 D3 2.90219 0.00003 0.00000 0.00453 0.00453 2.90672 D4 0.52360 -0.00285 0.00000 0.00000 0.00000 0.52360 D5 -2.65022 -0.00276 -0.00002 -0.03062 -0.03068 -2.68091 D6 3.11982 -0.00015 0.00000 -0.02445 -0.02457 3.09525 D7 -0.01827 -0.00007 0.00000 -0.02910 -0.02920 -0.04747 D8 0.01155 -0.00022 0.00002 0.00727 0.00728 0.01883 D9 -3.12654 -0.00015 0.00002 0.00262 0.00265 -3.12389 D10 -3.11438 0.00006 0.00000 0.02165 0.02148 -3.09290 D11 0.02134 0.00012 -0.00001 0.02813 0.02798 0.04932 D12 -0.00393 0.00021 -0.00002 -0.00768 -0.00767 -0.01160 D13 3.13178 0.00027 -0.00003 -0.00120 -0.00117 3.13062 D14 -0.00741 0.00004 0.00000 -0.00628 -0.00631 -0.01371 D15 3.12924 0.00027 -0.00002 0.00706 0.00703 3.13628 D16 3.13070 -0.00003 0.00000 -0.00163 -0.00170 3.12900 D17 -0.01584 0.00019 -0.00002 0.01170 0.01164 -0.00420 D18 -0.00436 0.00015 -0.00001 0.00558 0.00558 0.00123 D19 3.13950 0.00006 0.00000 0.00483 0.00485 -3.13884 D20 -3.14097 -0.00008 0.00000 -0.00785 -0.00787 3.13434 D21 0.00288 -0.00017 0.00001 -0.00860 -0.00861 -0.00572 D22 0.01210 -0.00016 0.00001 -0.00595 -0.00592 0.00618 D23 -3.13898 -0.00014 0.00001 -0.00189 -0.00189 -3.14087 D24 -3.13175 -0.00007 0.00000 -0.00519 -0.00518 -3.13693 D25 0.00035 -0.00005 0.00000 -0.00114 -0.00115 -0.00080 D26 -0.00799 -0.00001 0.00001 0.00701 0.00699 -0.00099 D27 3.13966 -0.00008 0.00001 0.00034 0.00029 3.13995 D28 -3.14015 -0.00003 0.00001 0.00297 0.00299 -3.13717 D29 0.00750 -0.00010 0.00001 -0.00370 -0.00372 0.00378 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.064134 0.001800 NO RMS Displacement 0.020488 0.001200 NO Predicted change in Energy=-9.431842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420248 0.240930 0.478626 2 8 0 0.705923 -0.612729 0.623182 3 6 0 1.606003 -0.320584 1.613992 4 6 0 1.264591 0.310000 2.816253 5 6 0 2.246815 0.514676 3.789068 6 6 0 3.556803 0.084292 3.583084 7 6 0 3.885441 -0.558140 2.385384 8 6 0 2.919290 -0.760842 1.404013 9 1 0 3.156047 -1.256177 0.467465 10 1 0 4.902529 -0.899696 2.211243 11 1 0 4.313406 0.245204 4.345634 12 1 0 1.976207 1.009441 4.718452 13 1 0 0.247533 0.641018 2.998206 14 1 0 -1.169235 0.071605 1.264300 15 1 0 -0.123870 1.297554 0.487778 16 1 0 -0.865813 -0.006551 -0.487430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420526 0.000000 3 C 2.389571 1.370108 0.000000 4 C 2.882353 2.443993 1.399869 0.000000 5 C 4.259952 3.697056 2.416455 1.397507 0.000000 6 C 5.047685 4.168257 2.801225 2.427593 1.394176 7 C 4.776317 3.635612 2.418123 2.794311 2.409639 8 C 3.607271 2.351728 1.400942 2.424697 2.787052 9 H 3.877027 2.537987 2.143010 3.398135 3.872424 10 H 5.712700 4.496197 3.399877 3.881237 3.397469 11 H 6.112385 5.254201 3.887418 3.411521 2.157122 12 H 4.930490 4.584353 3.397601 2.148017 1.087096 13 H 2.637098 2.724471 2.164756 1.084936 2.153730 14 H 1.098607 2.096560 2.824543 2.896360 4.270851 15 H 1.097441 2.087121 2.622821 2.885288 4.139029 16 H 1.092263 2.017738 3.259519 3.943748 5.314938 6 7 8 9 10 6 C 0.000000 7 C 1.398287 0.000000 8 C 2.422607 1.391987 0.000000 9 H 3.415339 2.167414 1.085602 0.000000 10 H 2.158972 1.086946 2.145726 2.493600 0.000000 11 H 1.086198 2.161272 3.407173 4.316691 2.492687 12 H 2.154820 3.397896 3.874122 4.959430 4.300496 13 H 3.406360 3.879163 3.412469 4.296912 4.966095 14 H 5.264252 5.215665 4.174748 4.594128 6.221450 15 H 4.959866 4.808232 3.786463 4.156899 5.750037 16 H 6.011394 5.579582 4.298083 4.318419 6.430732 11 12 13 14 15 11 H 0.000000 12 H 2.487077 0.000000 13 H 4.301576 2.466434 0.000000 14 H 6.291590 4.764925 2.310388 0.000000 15 H 5.973267 4.732012 2.621303 1.788498 0.000000 16 H 7.088455 6.017518 3.715985 1.779531 1.789469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0030595 1.5532150 1.2067867 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9676093731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769634557 A.U. after 11 cycles Convg = 0.6037D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001221361 -0.001375822 0.001613444 2 8 0.002186858 0.003283212 -0.002806655 3 6 -0.001664473 -0.004362691 0.002245922 4 6 0.000527862 0.002324877 -0.001079810 5 6 0.000080836 -0.000061215 0.000061024 6 6 -0.000094943 0.000103785 0.000123583 7 6 -0.000090877 -0.000074361 -0.000200702 8 6 0.000206894 0.000042482 0.000167762 9 1 0.000016284 -0.000005754 -0.000019855 10 1 0.000010194 -0.000004645 0.000019946 11 1 0.000012547 0.000010489 -0.000028971 12 1 -0.000001003 -0.000001309 -0.000017259 13 1 -0.000055526 0.000001890 -0.000109599 14 1 0.000099515 0.000014382 0.000063419 15 1 -0.000051440 0.000055325 -0.000018474 16 1 0.000038633 0.000049354 -0.000013775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004362691 RMS 0.001148752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003410747 RMS 0.000538354 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 16 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -8.87D-05 DEPred=-9.43D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.3119D-01 2.0642D-01 Trust test= 9.41D-01 RLast= 6.88D-02 DXMaxT set to 1.31D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00412 0.01757 0.01828 0.01947 0.02279 Eigenvalues --- 0.02341 0.02464 0.02605 0.02720 0.02899 Eigenvalues --- 0.10044 0.10778 0.13013 0.14152 0.14249 Eigenvalues --- 0.15389 0.15910 0.16014 0.18973 0.19444 Eigenvalues --- 0.20812 0.21061 0.22062 0.23991 0.28764 Eigenvalues --- 0.32518 0.33315 0.34118 0.34665 0.35216 Eigenvalues --- 0.35284 0.35513 0.35581 0.35738 0.39784 Eigenvalues --- 0.41596 0.42588 0.46313 0.46812 0.48138 Eigenvalues --- 0.488691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.70595812D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95143 0.04857 Iteration 1 RMS(Cart)= 0.00206255 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68440 -0.00002 0.00023 -0.00018 0.00004 2.68445 R2 2.07607 -0.00002 0.00009 -0.00028 -0.00018 2.07588 R3 2.07386 0.00004 0.00011 0.00000 0.00011 2.07397 R4 2.06408 -0.00002 0.00005 -0.00014 -0.00009 2.06399 R5 2.58913 -0.00028 0.00022 -0.00063 -0.00042 2.58871 R6 2.64537 -0.00008 -0.00002 -0.00002 -0.00003 2.64533 R7 2.64740 0.00010 -0.00012 0.00038 0.00025 2.64765 R8 2.64091 0.00003 -0.00006 0.00012 0.00006 2.64096 R9 2.05023 0.00003 0.00005 -0.00003 0.00002 2.05025 R10 2.63461 -0.00007 0.00010 -0.00033 -0.00023 2.63438 R11 2.05431 -0.00002 0.00000 -0.00004 -0.00004 2.05427 R12 2.64238 0.00013 -0.00001 0.00024 0.00023 2.64261 R13 2.05262 -0.00001 0.00001 -0.00003 -0.00002 2.05259 R14 2.63047 -0.00012 0.00009 -0.00035 -0.00026 2.63021 R15 2.05403 0.00001 0.00001 0.00002 0.00002 2.05405 R16 2.05149 0.00002 0.00001 0.00006 0.00007 2.05156 A1 1.95529 -0.00013 0.00009 -0.00053 -0.00044 1.95485 A2 1.94297 0.00010 -0.00001 0.00028 0.00027 1.94325 A3 1.85172 0.00003 -0.00001 0.00020 0.00019 1.85191 A4 1.90345 -0.00003 -0.00002 -0.00033 -0.00035 1.90309 A5 1.89599 0.00010 -0.00001 0.00067 0.00066 1.89664 A6 1.91314 -0.00005 -0.00004 -0.00025 -0.00029 1.91285 A7 2.05586 -0.00053 -0.00044 -0.00107 -0.00152 2.05435 A8 2.16146 -0.00022 -0.00047 0.00004 -0.00042 2.16104 A9 2.02688 0.00026 0.00038 0.00040 0.00079 2.02767 A10 2.09314 0.00002 0.00015 -0.00049 -0.00033 2.09281 A11 2.08564 0.00004 -0.00001 0.00039 0.00037 2.08601 A12 2.10610 -0.00013 -0.00017 -0.00066 -0.00083 2.10527 A13 2.09144 0.00010 0.00018 0.00028 0.00046 2.09190 A14 2.10870 -0.00003 -0.00010 -0.00006 -0.00016 2.10855 A15 2.07924 0.00001 0.00010 -0.00005 0.00005 2.07929 A16 2.09521 0.00002 0.00000 0.00011 0.00011 2.09532 A17 2.08199 0.00000 0.00010 -0.00016 -0.00007 2.08193 A18 2.10023 0.00002 -0.00005 0.00026 0.00021 2.10044 A19 2.10096 -0.00002 -0.00005 -0.00010 -0.00015 2.10082 A20 2.10326 0.00002 -0.00004 0.00020 0.00016 2.10342 A21 2.09616 -0.00003 -0.00001 -0.00022 -0.00024 2.09592 A22 2.08376 0.00001 0.00005 0.00002 0.00007 2.08383 A23 2.09349 -0.00004 -0.00009 0.00012 0.00003 2.09352 A24 2.06819 0.00003 0.00007 -0.00002 0.00005 2.06824 A25 2.12150 0.00001 0.00002 -0.00010 -0.00008 2.12142 D1 -1.31016 0.00007 -0.00019 0.00381 0.00362 -1.30654 D2 0.82646 0.00000 -0.00016 0.00321 0.00304 0.82951 D3 2.90672 0.00001 -0.00022 0.00318 0.00296 2.90968 D4 0.52360 -0.00341 0.00000 0.00000 0.00000 0.52360 D5 -2.68091 -0.00234 0.00149 -0.00083 0.00066 -2.68025 D6 3.09525 0.00062 0.00119 -0.00066 0.00054 3.09579 D7 -0.04747 0.00066 0.00142 -0.00133 0.00009 -0.04738 D8 0.01883 -0.00050 -0.00035 0.00017 -0.00018 0.01865 D9 -3.12389 -0.00046 -0.00013 -0.00051 -0.00063 -3.12452 D10 -3.09290 -0.00053 -0.00104 0.00027 -0.00077 -3.09367 D11 0.04932 -0.00060 -0.00136 0.00103 -0.00032 0.04900 D12 -0.01160 0.00049 0.00037 -0.00051 -0.00014 -0.01174 D13 3.13062 0.00042 0.00006 0.00026 0.00031 3.13093 D14 -0.01371 0.00022 0.00031 0.00028 0.00059 -0.01313 D15 3.13628 0.00012 -0.00034 0.00031 -0.00003 3.13624 D16 3.12900 0.00018 0.00008 0.00095 0.00103 3.13003 D17 -0.00420 0.00008 -0.00057 0.00098 0.00041 -0.00378 D18 0.00123 0.00008 -0.00027 -0.00039 -0.00066 0.00057 D19 -3.13884 -0.00006 -0.00024 -0.00066 -0.00089 -3.13973 D20 3.13434 0.00017 0.00038 -0.00042 -0.00004 3.13431 D21 -0.00572 0.00004 0.00042 -0.00069 -0.00027 -0.00599 D22 0.00618 -0.00009 0.00029 0.00004 0.00033 0.00651 D23 -3.14087 -0.00016 0.00009 0.00013 0.00023 -3.14064 D24 -3.13693 0.00004 0.00025 0.00031 0.00056 -3.13637 D25 -0.00080 -0.00002 0.00006 0.00040 0.00046 -0.00034 D26 -0.00099 -0.00019 -0.00034 0.00041 0.00007 -0.00093 D27 3.13995 -0.00012 -0.00001 -0.00039 -0.00040 3.13956 D28 -3.13717 -0.00013 -0.00014 0.00032 0.00017 -3.13700 D29 0.00378 -0.00006 0.00018 -0.00047 -0.00029 0.00349 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007117 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-1.087279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419347 0.241640 0.479678 2 8 0 0.705865 -0.613610 0.622521 3 6 0 1.605866 -0.321919 1.613231 4 6 0 1.264068 0.308648 2.815371 5 6 0 2.245746 0.513947 3.788651 6 6 0 3.556023 0.084722 3.582902 7 6 0 3.885255 -0.557860 2.385306 8 6 0 2.919623 -0.761463 1.403808 9 1 0 3.157160 -1.256605 0.467316 10 1 0 4.902676 -0.898677 2.211590 11 1 0 4.312634 0.246667 4.345210 12 1 0 1.974517 1.008751 4.717807 13 1 0 0.246713 0.639426 2.996160 14 1 0 -1.165888 0.074765 1.268066 15 1 0 -0.121535 1.297939 0.486412 16 1 0 -0.867957 -0.006372 -0.484779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420548 0.000000 3 C 2.388310 1.369888 0.000000 4 C 2.879903 2.443511 1.399850 0.000000 5 C 4.257484 3.696890 2.416727 1.397538 0.000000 6 C 5.045611 4.168324 2.801442 2.427407 1.394056 7 C 4.774957 3.635800 2.418137 2.793996 2.409593 8 C 3.606793 2.352232 1.401077 2.424564 2.787159 9 H 3.877666 2.538972 2.143193 3.398114 3.872570 10 H 5.711722 4.496624 3.399947 3.880934 3.397338 11 H 6.110156 5.254263 3.887621 3.411452 2.157133 12 H 4.927553 4.583983 3.397790 2.148056 1.087073 13 H 2.633353 2.723064 2.164248 1.084947 2.154048 14 H 1.098511 2.096198 2.821190 2.890250 4.264443 15 H 1.097499 2.087375 2.622513 2.884900 4.138049 16 H 1.092218 2.017862 3.258990 3.941543 5.313011 6 7 8 9 10 6 C 0.000000 7 C 1.398407 0.000000 8 C 2.422702 1.391847 0.000000 9 H 3.415425 2.167269 1.085637 0.000000 10 H 2.158945 1.086958 2.145655 2.493478 0.000000 11 H 1.086186 2.161282 3.407147 4.316598 2.492448 12 H 2.154762 3.397904 3.874206 4.959553 4.300409 13 H 3.406391 3.878869 3.412114 4.296590 4.965813 14 H 5.258803 5.211764 4.172422 4.593745 6.218142 15 H 4.958285 4.806679 3.785683 4.156429 5.748396 16 H 6.010485 5.579835 4.299150 4.321011 6.431704 11 12 13 14 15 11 H 0.000000 12 H 2.487245 0.000000 13 H 4.301850 2.466937 0.000000 14 H 6.285902 4.757645 2.302301 0.000000 15 H 5.971378 4.730938 2.620702 1.788242 0.000000 16 H 7.087408 6.014735 3.711668 1.779835 1.789297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0016492 1.5540108 1.2072672 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9977652663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.769635676 A.U. after 8 cycles Convg = 0.3232D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257925 -0.001362643 0.001534161 2 8 0.002126886 0.003356925 -0.002880203 3 6 -0.001360323 -0.004330888 0.002429637 4 6 0.000471994 0.002322798 -0.001082633 5 6 0.000009432 -0.000013518 0.000012636 6 6 -0.000023201 0.000021904 0.000039981 7 6 -0.000013168 -0.000027771 -0.000065394 8 6 0.000047487 0.000018234 0.000039087 9 1 0.000007014 -0.000008227 -0.000002656 10 1 0.000001884 -0.000001231 0.000005060 11 1 0.000003427 -0.000003968 -0.000007503 12 1 -0.000006098 0.000007667 -0.000006259 13 1 -0.000005951 0.000009585 -0.000008087 14 1 -0.000002408 -0.000007764 0.000012562 15 1 -0.000006580 0.000012583 -0.000009198 16 1 0.000007530 0.000006314 -0.000011190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330888 RMS 0.001147417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003398187 RMS 0.000528306 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 16 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -1.12D-06 DEPred=-1.09D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 6.54D-03 DXNew= 2.2064D-01 1.9633D-02 Trust test= 1.03D+00 RLast= 6.54D-03 DXMaxT set to 1.31D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00427 0.01755 0.01822 0.01950 0.02280 Eigenvalues --- 0.02343 0.02453 0.02582 0.02720 0.02903 Eigenvalues --- 0.10054 0.10717 0.13007 0.14116 0.14167 Eigenvalues --- 0.15404 0.15910 0.16016 0.18960 0.19057 Eigenvalues --- 0.20790 0.20987 0.21929 0.23907 0.29361 Eigenvalues --- 0.32275 0.33288 0.34130 0.34656 0.35211 Eigenvalues --- 0.35285 0.35449 0.35589 0.35738 0.39121 Eigenvalues --- 0.41725 0.42567 0.46063 0.46757 0.48058 Eigenvalues --- 0.492831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.34112301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02698 -0.02737 0.00039 Iteration 1 RMS(Cart)= 0.00032104 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68445 0.00003 0.00000 0.00008 0.00008 2.68453 R2 2.07588 0.00001 0.00000 0.00005 0.00004 2.07593 R3 2.07397 0.00001 0.00000 0.00002 0.00003 2.07400 R4 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R5 2.58871 -0.00002 -0.00001 -0.00006 -0.00007 2.58864 R6 2.64533 -0.00001 0.00000 0.00001 0.00001 2.64534 R7 2.64765 0.00002 0.00001 0.00008 0.00009 2.64774 R8 2.64096 0.00000 0.00000 0.00001 0.00001 2.64097 R9 2.05025 0.00001 0.00000 0.00002 0.00002 2.05027 R10 2.63438 0.00000 -0.00001 -0.00003 -0.00003 2.63435 R11 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.64261 0.00005 0.00001 0.00009 0.00010 2.64270 R13 2.05259 0.00000 0.00000 -0.00001 -0.00001 2.05258 R14 2.63021 -0.00004 -0.00001 -0.00010 -0.00010 2.63011 R15 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R16 2.05156 0.00001 0.00000 0.00002 0.00002 2.05158 A1 1.95485 -0.00002 -0.00001 -0.00012 -0.00013 1.95472 A2 1.94325 0.00002 0.00001 0.00009 0.00010 1.94335 A3 1.85191 -0.00001 0.00000 -0.00003 -0.00003 1.85188 A4 1.90309 0.00000 -0.00001 0.00004 0.00003 1.90312 A5 1.89664 0.00001 0.00002 0.00008 0.00010 1.89675 A6 1.91285 -0.00001 -0.00001 -0.00007 -0.00007 1.91277 A7 2.05435 0.00001 -0.00004 0.00006 0.00001 2.05436 A8 2.16104 0.00000 -0.00002 0.00002 0.00001 2.16105 A9 2.02767 0.00001 0.00002 0.00005 0.00008 2.02774 A10 2.09281 0.00004 -0.00001 -0.00007 -0.00008 2.09273 A11 2.08601 -0.00002 0.00001 0.00006 0.00006 2.08608 A12 2.10527 0.00000 -0.00002 -0.00007 -0.00009 2.10518 A13 2.09190 0.00001 0.00001 0.00001 0.00003 2.09193 A14 2.10855 -0.00001 -0.00001 -0.00002 -0.00002 2.10852 A15 2.07929 -0.00001 0.00000 -0.00005 -0.00005 2.07924 A16 2.09532 0.00001 0.00000 0.00007 0.00007 2.09540 A17 2.08193 0.00001 0.00000 -0.00001 -0.00001 2.08192 A18 2.10044 0.00000 0.00001 0.00008 0.00008 2.10052 A19 2.10082 -0.00001 0.00000 -0.00007 -0.00007 2.10075 A20 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A21 2.09592 0.00000 -0.00001 -0.00003 -0.00004 2.09588 A22 2.08383 0.00001 0.00000 0.00003 0.00003 2.08386 A23 2.09352 -0.00002 0.00000 0.00003 0.00003 2.09356 A24 2.06824 0.00002 0.00000 0.00003 0.00003 2.06828 A25 2.12142 0.00000 0.00000 -0.00007 -0.00007 2.12135 D1 -1.30654 -0.00001 0.00010 -0.00088 -0.00079 -1.30733 D2 0.82951 0.00000 0.00008 -0.00085 -0.00077 0.82873 D3 2.90968 0.00000 0.00008 -0.00090 -0.00082 2.90886 D4 0.52360 -0.00340 0.00000 0.00000 0.00000 0.52360 D5 -2.68025 -0.00235 0.00003 0.00006 0.00009 -2.68015 D6 3.09579 0.00059 0.00002 0.00000 0.00003 3.09582 D7 -0.04738 0.00065 0.00001 -0.00023 -0.00021 -0.04760 D8 0.01865 -0.00049 -0.00001 -0.00007 -0.00007 0.01858 D9 -3.12452 -0.00044 -0.00002 -0.00030 -0.00031 -3.12484 D10 -3.09367 -0.00052 -0.00003 -0.00002 -0.00004 -3.09371 D11 0.04900 -0.00059 -0.00002 -0.00008 -0.00010 0.04890 D12 -0.01174 0.00049 0.00000 0.00005 0.00005 -0.01169 D13 3.13093 0.00041 0.00001 -0.00002 -0.00001 3.13092 D14 -0.01313 0.00020 0.00002 0.00005 0.00006 -0.01306 D15 3.13624 0.00013 0.00000 -0.00019 -0.00019 3.13605 D16 3.13003 0.00015 0.00003 0.00028 0.00030 3.13034 D17 -0.00378 0.00007 0.00001 0.00004 0.00005 -0.00374 D18 0.00057 0.00010 -0.00002 -0.00001 -0.00003 0.00053 D19 -3.13973 -0.00004 -0.00003 -0.00010 -0.00012 -3.13986 D20 3.13431 0.00017 0.00000 0.00023 0.00023 3.13454 D21 -0.00599 0.00004 0.00000 0.00014 0.00014 -0.00586 D22 0.00651 -0.00010 0.00001 -0.00001 0.00000 0.00652 D23 -3.14064 -0.00016 0.00001 -0.00002 -0.00001 -3.14066 D24 -3.13637 0.00003 0.00002 0.00008 0.00010 -3.13628 D25 -0.00034 -0.00003 0.00001 0.00007 0.00008 -0.00026 D26 -0.00093 -0.00019 0.00000 -0.00001 -0.00001 -0.00094 D27 3.13956 -0.00011 -0.00001 0.00005 0.00004 3.13960 D28 -3.13700 -0.00013 0.00000 0.00000 0.00001 -3.13699 D29 0.00349 -0.00006 -0.00001 0.00007 0.00006 0.00355 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.399673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3699 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4011 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3984 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.0045 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3398 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1065 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0392 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.6696 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7053 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8184 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.1768 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9092 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5198 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.6231 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.8571 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.8108 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.1345 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0532 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2855 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3463 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3681 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.517 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0874 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3949 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9499 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5016 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5484 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -74.8592 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 47.5272 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 166.7125 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 30.0 -DE/DX = -0.0034 ! ! D5 D(1,2,3,8) -153.5667 -DE/DX = -0.0023 ! ! D6 D(2,3,4,5) 177.3758 -DE/DX = 0.0006 ! ! D7 D(2,3,4,13) -2.7147 -DE/DX = 0.0006 ! ! D8 D(8,3,4,5) 1.0686 -DE/DX = -0.0005 ! ! D9 D(8,3,4,13) -179.0219 -DE/DX = -0.0004 ! ! D10 D(2,3,8,7) -177.2542 -DE/DX = -0.0005 ! ! D11 D(2,3,8,9) 2.8074 -DE/DX = -0.0006 ! ! D12 D(4,3,8,7) -0.6726 -DE/DX = 0.0005 ! ! D13 D(4,3,8,9) 179.3891 -DE/DX = 0.0004 ! ! D14 D(3,4,5,6) -0.7522 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.6934 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.3376 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) -0.2168 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) 0.0324 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.8935 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5827 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3433 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.3732 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9455 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.7009 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0196 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0531 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.8833 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.7366 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1998 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04005738 RMS(Int)= 0.01338842 Iteration 2 RMS(Cart)= 0.00172831 RMS(Int)= 0.01333718 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.01333718 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333718 Iteration 1 RMS(Cart)= 0.01627593 RMS(Int)= 0.00545602 Iteration 2 RMS(Cart)= 0.00664632 RMS(Int)= 0.00607880 Iteration 3 RMS(Cart)= 0.00271527 RMS(Int)= 0.00663602 Iteration 4 RMS(Cart)= 0.00110979 RMS(Int)= 0.00690127 Iteration 5 RMS(Cart)= 0.00045369 RMS(Int)= 0.00701511 Iteration 6 RMS(Cart)= 0.00018549 RMS(Int)= 0.00706249 Iteration 7 RMS(Cart)= 0.00007584 RMS(Int)= 0.00708201 Iteration 8 RMS(Cart)= 0.00003101 RMS(Int)= 0.00709001 Iteration 9 RMS(Cart)= 0.00001268 RMS(Int)= 0.00709328 Iteration 10 RMS(Cart)= 0.00000518 RMS(Int)= 0.00709462 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00709517 Iteration 12 RMS(Cart)= 0.00000087 RMS(Int)= 0.00709539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435325 0.227604 0.508994 2 8 0 0.746586 -0.559057 0.567220 3 6 0 1.625926 -0.311856 1.588188 4 6 0 1.278863 0.348702 2.772409 5 6 0 2.245763 0.536597 3.763854 6 6 0 3.548398 0.071559 3.588212 7 6 0 3.886656 -0.584409 2.400146 8 6 0 2.936034 -0.771502 1.400899 9 1 0 3.181709 -1.271844 0.469264 10 1 0 4.900177 -0.946161 2.246973 11 1 0 4.293926 0.221764 4.363742 12 1 0 1.969732 1.049380 4.681797 13 1 0 0.268719 0.713611 2.926416 14 1 0 -1.167815 -0.072891 1.271388 15 1 0 -0.211150 1.295858 0.628993 16 1 0 -0.866780 0.052646 -0.479245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420964 0.000000 3 C 2.388396 1.369935 0.000000 4 C 2.841857 2.443400 1.399703 0.000000 5 C 4.228217 3.696817 2.416111 1.397556 0.000000 6 C 5.037458 4.168240 2.800536 2.427577 1.394264 7 C 4.786997 3.635973 2.417532 2.794613 2.410163 8 C 3.627640 2.352411 1.400976 2.425306 2.787679 9 H 3.915719 2.539190 2.143368 3.398745 3.873084 10 H 5.732877 4.497081 3.399567 3.881580 3.397855 11 H 6.101224 5.254225 3.886730 3.411606 2.157304 12 H 4.885888 4.583983 3.397291 2.148025 1.087087 13 H 2.564334 2.722838 2.164358 1.085020 2.154376 14 H 1.099128 2.096936 2.821783 2.901214 4.270407 15 H 1.098099 2.088489 2.622908 2.776954 4.054657 16 H 1.092419 2.017974 3.258945 3.907004 5.284507 6 7 8 9 10 6 C 0.000000 7 C 1.398647 0.000000 8 C 2.422825 1.391827 0.000000 9 H 3.415703 2.167446 1.085653 0.000000 10 H 2.159162 1.086991 2.145741 2.493882 0.000000 11 H 1.086195 2.161363 3.407181 4.316810 2.492449 12 H 2.155052 3.398499 3.874744 4.960081 4.300937 13 H 3.406831 3.879598 3.412819 4.297108 4.966577 14 H 5.256540 5.204174 4.164902 4.582494 6.207648 15 H 4.938632 4.844007 3.843772 4.257945 5.811210 16 H 6.003196 5.593915 4.321522 4.363966 6.456598 11 12 13 14 15 11 H 0.000000 12 H 2.487567 0.000000 13 H 4.302338 2.467295 0.000000 14 H 6.283319 4.768080 2.328376 0.000000 15 H 5.949600 4.608928 2.418148 1.789232 0.000000 16 H 7.079266 5.972908 3.650309 1.780757 1.789865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0052155 1.5610440 1.2058786 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1539228471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770401254 A.U. after 12 cycles Convg = 0.6572D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695922 -0.001633847 0.000515166 2 8 0.001579876 0.002813878 -0.000956782 3 6 -0.002069446 0.000201815 -0.000274975 4 6 0.000076635 0.000756194 -0.000118089 5 6 0.000668206 -0.000320367 0.000100071 6 6 -0.000263841 0.000435092 0.000273947 7 6 -0.000450440 -0.000018577 -0.000372699 8 6 0.000199925 -0.001498250 0.000615821 9 1 0.000011706 -0.000083159 0.000041513 10 1 -0.000046671 0.000028512 -0.000043576 11 1 -0.000036426 -0.000060432 0.000018660 12 1 0.000014039 0.000013121 -0.000033348 13 1 0.000389900 -0.000273463 0.000368563 14 1 0.000583735 0.000039377 0.000116366 15 1 -0.000148633 -0.000376533 -0.000394872 16 1 0.000187357 -0.000023360 0.000144234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813878 RMS 0.000718121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002101803 RMS 0.000563059 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 17 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00427 0.01755 0.01822 0.01951 0.02281 Eigenvalues --- 0.02343 0.02453 0.02582 0.02718 0.02904 Eigenvalues --- 0.10054 0.10718 0.13007 0.14117 0.14166 Eigenvalues --- 0.15404 0.15910 0.16016 0.18959 0.19061 Eigenvalues --- 0.20789 0.20990 0.21932 0.23925 0.29360 Eigenvalues --- 0.32273 0.33288 0.34130 0.34656 0.35211 Eigenvalues --- 0.35285 0.35448 0.35589 0.35738 0.39119 Eigenvalues --- 0.41726 0.42571 0.46063 0.46757 0.48057 Eigenvalues --- 0.492871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.41684146D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.01793 0.98207 Iteration 1 RMS(Cart)= 0.07202247 RMS(Int)= 0.02900565 Iteration 2 RMS(Cart)= 0.00478465 RMS(Int)= 0.02881469 Iteration 3 RMS(Cart)= 0.00002601 RMS(Int)= 0.02881468 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.02881468 Iteration 1 RMS(Cart)= 0.04584629 RMS(Int)= 0.01538273 Iteration 2 RMS(Cart)= 0.01894070 RMS(Int)= 0.01711924 Iteration 3 RMS(Cart)= 0.00774062 RMS(Int)= 0.01869348 Iteration 4 RMS(Cart)= 0.00316401 RMS(Int)= 0.01944456 Iteration 5 RMS(Cart)= 0.00129400 RMS(Int)= 0.01976726 Iteration 6 RMS(Cart)= 0.00052934 RMS(Int)= 0.01990171 Iteration 7 RMS(Cart)= 0.00021656 RMS(Int)= 0.01995711 Iteration 8 RMS(Cart)= 0.00008860 RMS(Int)= 0.01997985 Iteration 9 RMS(Cart)= 0.00003625 RMS(Int)= 0.01998916 Iteration 10 RMS(Cart)= 0.00001483 RMS(Int)= 0.01999297 Iteration 11 RMS(Cart)= 0.00000607 RMS(Int)= 0.01999453 Iteration 12 RMS(Cart)= 0.00000248 RMS(Int)= 0.01999517 Iteration 13 RMS(Cart)= 0.00000102 RMS(Int)= 0.01999543 Iteration 14 RMS(Cart)= 0.00000042 RMS(Int)= 0.01999554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68523 -0.00106 -0.00081 0.00005 0.00480 2.69003 R2 2.07705 -0.00031 -0.00097 -0.00017 0.00757 2.08462 R3 2.07511 -0.00044 -0.00122 0.00012 0.00743 2.08253 R4 2.06437 -0.00020 -0.00029 -0.00009 0.00248 2.06685 R5 2.58880 -0.00069 0.00032 -0.00049 0.00106 2.58986 R6 2.64506 0.00051 0.00031 -0.00005 0.00053 2.64558 R7 2.64746 0.00036 -0.00006 0.00035 -0.00021 2.64725 R8 2.64100 0.00033 -0.00009 0.00010 0.00027 2.64127 R9 2.05039 -0.00040 -0.00016 0.00002 0.00079 2.05118 R10 2.63478 -0.00059 -0.00016 -0.00027 0.00089 2.63567 R11 2.05430 -0.00003 0.00002 -0.00004 0.00022 2.05452 R12 2.64306 0.00005 -0.00067 0.00034 0.00058 2.64364 R13 2.05261 -0.00002 0.00000 -0.00003 0.00019 2.05280 R14 2.63017 -0.00045 0.00030 -0.00039 0.00014 2.63031 R15 2.05412 -0.00005 -0.00008 0.00003 0.00037 2.05449 R16 2.05159 0.00001 -0.00009 0.00008 0.00004 2.05163 A1 1.95469 -0.00054 0.00059 -0.00054 -0.00018 1.95452 A2 1.94366 0.00024 -0.00067 0.00038 0.00217 1.94583 A3 1.85138 -0.00012 0.00034 0.00012 -0.00340 1.84797 A4 1.90309 0.00015 0.00035 -0.00032 -0.00021 1.90288 A5 1.89704 0.00038 -0.00104 0.00077 0.00210 1.89915 A6 1.91271 -0.00012 0.00042 -0.00038 -0.00054 1.91217 A7 2.05391 0.00197 0.00191 -0.00130 -0.00283 2.05108 A8 2.16100 0.00189 0.00044 -0.00032 -0.00256 2.15844 A9 2.02797 -0.00144 -0.00107 0.00061 -0.00133 2.02664 A10 2.09418 -0.00046 -0.00101 -0.00029 0.00248 2.09666 A11 2.08530 0.00000 0.00034 0.00033 -0.00216 2.08314 A12 2.10557 0.00035 0.00052 -0.00076 0.00121 2.10678 A13 2.09231 -0.00035 -0.00086 0.00043 0.00095 2.09326 A14 2.10851 0.00019 0.00019 -0.00015 -0.00069 2.10782 A15 2.07919 -0.00009 0.00004 -0.00003 -0.00117 2.07802 A16 2.09548 -0.00010 -0.00026 0.00018 0.00174 2.09721 A17 2.08219 -0.00013 -0.00019 -0.00005 0.00117 2.08336 A18 2.10040 0.00006 -0.00017 0.00028 0.00081 2.10121 A19 2.10058 0.00007 0.00037 -0.00023 -0.00364 2.09694 A20 2.10332 0.00024 -0.00006 0.00017 -0.00082 2.10250 A21 2.09588 -0.00008 0.00028 -0.00027 0.00001 2.09589 A22 2.08396 -0.00017 -0.00019 0.00010 0.00080 2.08475 A23 2.09281 0.00017 0.00068 0.00000 -0.00162 2.09119 A24 2.06865 -0.00005 -0.00045 0.00010 0.00092 2.06957 A25 2.12173 -0.00012 -0.00022 -0.00010 0.00057 2.12229 D1 -1.30734 0.00045 -0.00277 0.00467 0.00185 -1.30549 D2 0.82889 0.00044 -0.00238 0.00415 0.00303 0.83192 D3 2.90880 0.00036 -0.00204 0.00396 0.00150 2.91030 D4 0.34907 -0.00169 0.17140 0.00000 0.00000 0.34907 D5 -2.80083 -0.00210 0.11777 0.00010 -0.04944 -2.85027 D6 3.12628 -0.00018 -0.03048 0.00022 0.01182 3.13810 D7 -0.01418 -0.00008 -0.03270 -0.00042 0.01364 -0.00054 D8 -0.00670 0.00025 0.02508 0.00011 0.06317 0.05646 D9 3.13602 0.00035 -6.14764 -0.00053 0.06498 -3.08218 D10 -3.12025 0.00008 0.02686 -0.00059 -0.00382 -3.12408 D11 0.01859 0.00016 0.03017 -0.00012 -0.01834 0.00026 D12 0.01337 -0.00030 -0.02453 -0.00049 -0.05142 -0.03805 D13 -3.13097 -0.00022 6.14929 -0.00002 -0.06593 3.08629 D14 -0.00275 -0.00003 -0.01077 0.00051 -0.02230 -0.02505 D15 -3.14041 -0.00003 6.16413 -0.00030 -0.00874 3.13403 D16 3.13772 -0.00013 -0.00857 0.00115 -0.02411 3.11362 D17 0.00006 -0.00013 -0.00418 0.00034 -0.01054 -0.01049 D18 0.00549 -0.00013 -0.00419 -0.00075 -0.03017 -0.02467 D19 3.14153 0.00001 -6.16774 -0.00096 0.03745 -3.10420 D20 -3.14006 -0.00013 6.16188 0.00007 -0.04389 3.09924 D21 -0.00402 0.00001 -0.00167 -0.00014 0.02374 0.01971 D22 0.00124 0.00008 0.00485 0.00037 0.04227 0.04351 D23 3.13433 0.00010 -6.16266 0.00034 0.04106 -3.10780 D24 -3.13479 -0.00006 -0.00210 0.00058 -0.02520 3.12319 D25 -0.00171 -0.00003 0.00089 0.00055 -0.02641 -0.02812 D26 -0.01065 0.00014 0.00948 0.00024 -0.00169 -0.01234 D27 3.13378 0.00005 0.00607 -0.00024 0.01327 -3.13613 D28 3.13940 0.00011 -6.16400 0.00028 -0.00048 3.13892 D29 0.00063 0.00003 0.00309 -0.00021 0.01448 0.01512 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.069535 0.001800 NO RMS Displacement 0.021162 0.001200 NO Predicted change in Energy=-1.960441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436590 0.234042 0.510966 2 8 0 0.760890 -0.534639 0.550111 3 6 0 1.638260 -0.288335 1.573739 4 6 0 1.278335 0.345892 2.768795 5 6 0 2.246960 0.547949 3.755963 6 6 0 3.555013 0.099191 3.574584 7 6 0 3.888687 -0.586439 2.401708 8 6 0 2.940351 -0.775124 1.400489 9 1 0 3.177846 -1.308640 0.485258 10 1 0 4.896749 -0.968903 2.262021 11 1 0 4.294279 0.228619 4.359933 12 1 0 1.963862 1.047329 4.679266 13 1 0 0.258252 0.677569 2.934920 14 1 0 -1.162356 -0.092893 1.274698 15 1 0 -0.231370 1.308230 0.646876 16 1 0 -0.867746 0.066152 -0.480078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423503 0.000000 3 C 2.389010 1.370496 0.000000 4 C 2.837476 2.442467 1.399982 0.000000 5 C 4.222557 3.695659 2.414952 1.397699 0.000000 6 C 5.033571 4.166090 2.797767 2.427637 1.394734 7 C 4.791254 3.635135 2.416365 2.796056 2.411661 8 C 3.635024 2.351814 1.400864 2.427186 2.789188 9 H 3.929972 2.538693 2.143861 3.400024 3.874401 10 H 5.740886 4.497171 3.399214 3.883094 3.399129 11 H 6.098828 5.251871 3.883884 3.411948 2.158301 12 H 4.878353 4.582542 3.396221 2.147524 1.087205 13 H 2.560288 2.722023 2.165689 1.085439 2.155429 14 H 1.103136 2.102151 2.823309 2.895139 4.265066 15 H 1.102029 2.095259 2.627473 2.776301 4.048033 16 H 1.093732 2.018587 3.259431 3.903728 5.279921 6 7 8 9 10 6 C 0.000000 7 C 1.398952 0.000000 8 C 2.422586 1.391898 0.000000 9 H 3.415872 2.167867 1.085676 0.000000 10 H 2.159607 1.087189 2.146457 2.495382 0.000000 11 H 1.086296 2.159507 3.405720 4.315402 2.489631 12 H 2.156630 3.400209 3.876241 4.961255 4.302336 13 H 3.407687 3.880991 3.414447 4.297663 4.967828 14 H 5.251661 5.198727 4.160945 4.575873 6.201205 15 H 4.936593 4.862517 3.868864 4.300801 5.838804 16 H 6.000181 5.599483 4.329651 4.380496 6.466826 11 12 13 14 15 11 H 0.000000 12 H 2.490603 0.000000 13 H 4.303688 2.467503 0.000000 14 H 6.276695 4.760717 2.316910 0.000000 15 H 5.952634 4.598617 2.423347 1.795562 0.000000 16 H 7.078036 5.966535 3.647452 1.786429 1.793811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9954848 1.5626125 1.2056388 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0658418869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770207725 A.U. after 11 cycles Convg = 0.5900D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839584 -0.001185159 0.000987470 2 8 0.000237706 0.004552372 -0.000527309 3 6 -0.004229870 -0.004470168 0.001211618 4 6 0.001260665 0.002722161 -0.000957450 5 6 0.000669607 -0.000595212 0.000029281 6 6 -0.001057785 -0.003045388 0.002061695 7 6 -0.000382507 0.001350160 -0.000950747 8 6 0.000628496 -0.000410341 0.000565342 9 1 0.000233362 0.000857331 -0.000411063 10 1 -0.000174085 0.000157843 -0.000058169 11 1 0.000164359 0.001386310 -0.000455368 12 1 0.000301036 0.000113820 -0.000101429 13 1 0.001015362 0.000576357 -0.000180839 14 1 0.002269610 0.000756596 -0.001777346 15 1 -0.000354986 -0.002945469 -0.000555273 16 1 0.000258616 0.000178786 0.001119588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552372 RMS 0.001558800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003008254 RMS 0.000992327 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 17 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.94D-04 DEPred=-1.96D-04 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.73D-01 DXMaxT set to 6.56D-02 ITU= -1 0 Eigenvalues --- 0.00427 0.01740 0.01832 0.01952 0.02243 Eigenvalues --- 0.02318 0.02474 0.02606 0.02721 0.02936 Eigenvalues --- 0.10049 0.10722 0.13009 0.14096 0.14169 Eigenvalues --- 0.15397 0.15910 0.16002 0.18961 0.19050 Eigenvalues --- 0.20821 0.20983 0.21922 0.23916 0.29385 Eigenvalues --- 0.32283 0.33307 0.34109 0.34627 0.35212 Eigenvalues --- 0.35285 0.35445 0.35583 0.35719 0.39089 Eigenvalues --- 0.41686 0.42566 0.46046 0.46756 0.48052 Eigenvalues --- 0.492881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.57268359D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.23633 0.76367 Iteration 1 RMS(Cart)= 0.05083516 RMS(Int)= 0.00225149 Iteration 2 RMS(Cart)= 0.00237586 RMS(Int)= 0.00005648 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00005637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005637 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69003 -0.00284 -0.00366 -0.00584 -0.00951 2.68053 R2 2.08462 -0.00294 -0.00578 -0.00313 -0.00891 2.07571 R3 2.08253 -0.00301 -0.00567 -0.00223 -0.00791 2.07463 R4 2.06685 -0.00115 -0.00190 -0.00161 -0.00350 2.06335 R5 2.58986 -0.00069 -0.00081 -0.00271 -0.00352 2.58634 R6 2.64558 0.00037 -0.00040 0.00019 -0.00021 2.64537 R7 2.64725 0.00036 0.00016 0.00219 0.00235 2.64960 R8 2.64127 0.00036 -0.00021 0.00140 0.00119 2.64246 R9 2.05118 -0.00081 -0.00060 -0.00131 -0.00192 2.04927 R10 2.63567 -0.00112 -0.00068 -0.00187 -0.00255 2.63312 R11 2.05452 -0.00011 -0.00017 -0.00002 -0.00019 2.05433 R12 2.64364 -0.00018 -0.00044 0.00042 -0.00002 2.64361 R13 2.05280 -0.00005 -0.00015 -0.00014 -0.00029 2.05251 R14 2.63031 -0.00042 -0.00010 -0.00163 -0.00174 2.62857 R15 2.05449 -0.00021 -0.00029 -0.00020 -0.00048 2.05401 R16 2.05163 -0.00002 -0.00003 -0.00002 -0.00005 2.05158 A1 1.95452 -0.00059 0.00013 0.00095 0.00108 1.95560 A2 1.94583 -0.00024 -0.00166 -0.00006 -0.00172 1.94411 A3 1.84797 0.00044 0.00260 -0.00120 0.00140 1.84937 A4 1.90288 0.00024 0.00016 0.00013 0.00030 1.90318 A5 1.89915 0.00015 -0.00161 0.00147 -0.00013 1.89901 A6 1.91217 0.00002 0.00041 -0.00134 -0.00092 1.91124 A7 2.05108 0.00279 0.00216 0.01005 0.01221 2.06329 A8 2.15844 0.00264 0.00196 0.01011 0.01229 2.17073 A9 2.02664 -0.00146 0.00102 -0.00817 -0.00695 2.01970 A10 2.09666 -0.00113 -0.00189 -0.00308 -0.00469 2.09196 A11 2.08314 0.00045 0.00165 0.00007 0.00177 2.08491 A12 2.10678 0.00008 -0.00092 0.00505 0.00411 2.11089 A13 2.09326 -0.00053 -0.00072 -0.00513 -0.00588 2.08738 A14 2.10782 0.00031 0.00053 0.00212 0.00270 2.11052 A15 2.07802 0.00009 0.00090 -0.00179 -0.00092 2.07710 A16 2.09721 -0.00039 -0.00133 -0.00032 -0.00167 2.09554 A17 2.08336 -0.00044 -0.00090 -0.00178 -0.00267 2.08069 A18 2.10121 -0.00002 -0.00062 0.00044 -0.00024 2.10097 A19 2.09694 0.00054 0.00278 0.00186 0.00459 2.10153 A20 2.10250 0.00048 0.00062 0.00046 0.00112 2.10362 A21 2.09589 -0.00020 -0.00001 0.00062 0.00059 2.09648 A22 2.08475 -0.00028 -0.00061 -0.00104 -0.00167 2.08308 A23 2.09119 0.00041 0.00124 0.00217 0.00342 2.09460 A24 2.06957 -0.00023 -0.00070 -0.00156 -0.00231 2.06726 A25 2.12229 -0.00017 -0.00043 -0.00049 -0.00097 2.12132 D1 -1.30549 0.00050 -0.00141 0.10712 0.10571 -1.19979 D2 0.83192 0.00021 -0.00231 0.10794 0.10562 0.93755 D3 2.91030 0.00037 -0.00114 0.10556 0.10442 3.01472 D4 0.34907 -0.00229 0.00000 0.00000 0.00000 0.34907 D5 -2.85027 -0.00117 0.03776 -0.02302 0.01472 -2.83556 D6 3.13810 -0.00015 -0.00903 -0.01948 -0.02843 3.10967 D7 -0.00054 0.00003 -0.01041 -0.01909 -0.02944 -0.02998 D8 0.05646 -0.00131 -0.04824 0.00455 -0.04368 0.01278 D9 -3.08218 -0.00113 -0.04963 0.00494 -0.04469 -3.12687 D10 -3.12408 -0.00030 0.00292 0.01184 0.01483 -3.10924 D11 0.00026 0.00009 0.01400 0.01995 0.03401 0.03427 D12 -0.03805 0.00091 0.03927 -0.00983 0.02945 -0.00860 D13 3.08629 0.00130 0.05035 -0.00172 0.04862 3.13491 D14 -0.02505 0.00054 0.01703 -0.00062 0.01643 -0.00861 D15 3.13403 0.00014 0.00667 -0.00184 0.00486 3.13889 D16 3.11362 0.00036 0.01841 -0.00100 0.01745 3.13106 D17 -0.01049 -0.00004 0.00805 -0.00221 0.00587 -0.00461 D18 -0.02467 0.00058 0.02304 0.00179 0.02483 0.00015 D19 -3.10420 -0.00093 -0.02860 -0.00782 -0.03641 -3.14061 D20 3.09924 0.00099 0.03352 0.00300 0.03653 3.13577 D21 0.01971 -0.00052 -0.01813 -0.00661 -0.02470 -0.00499 D22 0.04351 -0.00099 -0.03228 -0.00708 -0.03936 0.00415 D23 -3.10780 -0.00089 -0.03135 -0.00231 -0.03366 -3.14146 D24 3.12319 0.00050 0.01924 0.00246 0.02172 -3.13827 D25 -0.02812 0.00060 0.02017 0.00722 0.02742 -0.00070 D26 -0.01234 0.00026 0.00129 0.01109 0.01241 0.00007 D27 -3.13613 -0.00014 -0.01014 0.00274 -0.00736 3.13969 D28 3.13892 0.00016 0.00037 0.00635 0.00674 -3.13753 D29 0.01512 -0.00024 -0.01106 -0.00200 -0.01304 0.00208 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.246116 0.001800 NO RMS Displacement 0.050868 0.001200 NO Predicted change in Energy=-3.490382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438384 0.226864 0.495327 2 8 0 0.759886 -0.529755 0.556504 3 6 0 1.631287 -0.279992 1.581896 4 6 0 1.281796 0.356277 2.778832 5 6 0 2.248014 0.525097 3.775450 6 6 0 3.549353 0.060025 3.597273 7 6 0 3.886735 -0.583682 2.401931 8 6 0 2.937937 -0.754543 1.399228 9 1 0 3.182231 -1.249989 0.464624 10 1 0 4.897488 -0.952380 2.247435 11 1 0 4.292582 0.195123 4.377701 12 1 0 1.969338 1.022460 4.701069 13 1 0 0.272911 0.717926 2.944173 14 1 0 -1.126102 -0.023043 1.314543 15 1 0 -0.232649 1.305050 0.516637 16 1 0 -0.910999 -0.035439 -0.453373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418473 0.000000 3 C 2.391877 1.368631 0.000000 4 C 2.861846 2.448711 1.399870 0.000000 5 C 4.250281 3.699846 2.416651 1.398330 0.000000 6 C 5.054894 4.168362 2.802915 2.428873 1.393385 7 C 4.795705 3.631212 2.419035 2.794868 2.408600 8 C 3.630391 2.346193 1.402106 2.424876 2.785660 9 H 3.910357 2.528821 2.143507 3.398132 3.871080 10 H 5.738644 4.489723 3.400458 3.881776 3.396686 11 H 6.120120 5.254230 3.889055 3.412797 2.156813 12 H 4.911045 4.587981 3.397042 2.147443 1.087106 13 H 2.596908 2.737667 2.167216 1.084425 2.151567 14 H 1.098419 2.094834 2.782210 2.843589 4.212029 15 H 1.097846 2.086438 2.668594 2.882922 4.169159 16 H 1.091879 2.013965 3.265784 3.925422 5.308155 6 7 8 9 10 6 C 0.000000 7 C 1.398939 0.000000 8 C 2.422550 1.390979 0.000000 9 H 3.415319 2.166437 1.085648 0.000000 10 H 2.159744 1.086935 2.144396 2.491805 0.000000 11 H 1.086144 2.162156 3.407084 4.316642 2.494134 12 H 2.154320 3.397373 3.872735 4.958084 4.300508 13 H 3.405062 3.879168 3.414291 4.299419 4.966093 14 H 5.203617 5.159968 4.130215 4.559550 6.165840 15 H 5.034277 4.908256 3.882461 4.265248 5.866000 16 H 6.025910 5.609954 4.331691 4.367194 6.470986 11 12 13 14 15 11 H 0.000000 12 H 2.487271 0.000000 13 H 4.299544 2.461156 0.000000 14 H 6.228376 4.705676 2.271996 0.000000 15 H 6.051237 4.736885 2.548183 1.788504 0.000000 16 H 7.104202 5.998647 3.675938 1.780997 1.788292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0242590 1.5548501 1.2021097 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0218385868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770490625 A.U. after 11 cycles Convg = 0.6284D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786966 -0.000916141 0.001157558 2 8 0.001513079 0.002176774 -0.001637788 3 6 -0.001149818 -0.002938742 0.001302069 4 6 0.000461362 0.001542116 -0.000758181 5 6 0.000019467 -0.000099508 0.000036180 6 6 -0.000092119 0.000066567 0.000066230 7 6 -0.000110463 -0.000077823 -0.000118773 8 6 0.000137842 0.000068134 0.000120839 9 1 0.000006430 -0.000009674 0.000003074 10 1 0.000026677 -0.000002441 0.000050036 11 1 0.000018587 0.000003338 -0.000024401 12 1 0.000044757 0.000020497 -0.000016177 13 1 -0.000105781 0.000157987 -0.000301344 14 1 -0.000010580 -0.000182058 -0.000066114 15 1 0.000017716 0.000109874 0.000247663 16 1 0.000009811 0.000081100 -0.000060871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938742 RMS 0.000759432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002778936 RMS 0.000481784 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 17 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-04 DEPred=-3.49D-04 R= 8.11D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.1032D-01 6.9233D-01 Trust test= 8.11D-01 RLast= 2.31D-01 DXMaxT set to 1.10D-01 ITU= 1 -1 0 Eigenvalues --- 0.00693 0.01731 0.01813 0.01949 0.02226 Eigenvalues --- 0.02305 0.02354 0.02600 0.02631 0.02843 Eigenvalues --- 0.10043 0.10730 0.13078 0.14133 0.14167 Eigenvalues --- 0.15382 0.15911 0.16018 0.18846 0.18981 Eigenvalues --- 0.20820 0.20972 0.21938 0.23920 0.30149 Eigenvalues --- 0.32424 0.33197 0.34078 0.34562 0.35211 Eigenvalues --- 0.35282 0.35387 0.35582 0.35679 0.39120 Eigenvalues --- 0.41644 0.42547 0.46077 0.46757 0.47989 Eigenvalues --- 0.499681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.60134685D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69436 0.07584 0.22979 Iteration 1 RMS(Cart)= 0.01884029 RMS(Int)= 0.00037216 Iteration 2 RMS(Cart)= 0.00038544 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001573 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68053 0.00011 0.00180 -0.00107 0.00073 2.68126 R2 2.07571 0.00000 0.00098 -0.00106 -0.00008 2.07564 R3 2.07463 0.00011 0.00071 -0.00108 -0.00037 2.07426 R4 2.06335 0.00003 0.00050 -0.00045 0.00005 2.06341 R5 2.58634 -0.00043 0.00083 -0.00210 -0.00126 2.58508 R6 2.64537 -0.00025 -0.00006 -0.00001 -0.00007 2.64530 R7 2.64960 0.00002 -0.00067 0.00086 0.00019 2.64979 R8 2.64246 0.00000 -0.00043 0.00040 -0.00002 2.64244 R9 2.04927 0.00010 0.00040 -0.00025 0.00015 2.04942 R10 2.63312 -0.00006 0.00058 -0.00092 -0.00035 2.63277 R11 2.05433 -0.00002 0.00001 -0.00008 -0.00007 2.05426 R12 2.64361 0.00008 -0.00013 0.00033 0.00020 2.64381 R13 2.05251 0.00000 0.00004 -0.00006 -0.00002 2.05250 R14 2.62857 -0.00008 0.00050 -0.00079 -0.00029 2.62828 R15 2.05401 0.00002 0.00006 -0.00002 0.00004 2.05405 R16 2.05158 0.00000 0.00001 0.00001 0.00001 2.05159 A1 1.95560 -0.00020 -0.00029 -0.00262 -0.00291 1.95269 A2 1.94411 0.00003 0.00003 0.00057 0.00059 1.94471 A3 1.84937 0.00010 0.00036 0.00114 0.00149 1.85086 A4 1.90318 0.00001 -0.00004 0.00008 0.00004 1.90321 A5 1.89901 -0.00001 -0.00044 0.00082 0.00038 1.89939 A6 1.91124 0.00008 0.00041 0.00009 0.00050 1.91174 A7 2.06329 -0.00125 -0.00308 -0.00024 -0.00332 2.05997 A8 2.17073 -0.00063 -0.00317 0.00120 -0.00193 2.16880 A9 2.01970 0.00054 0.00243 -0.00070 0.00176 2.02145 A10 2.09196 0.00012 0.00086 -0.00093 -0.00001 2.09195 A11 2.08491 0.00003 -0.00005 0.00050 0.00046 2.08537 A12 2.11089 -0.00027 -0.00153 -0.00080 -0.00234 2.10854 A13 2.08738 0.00024 0.00158 0.00031 0.00188 2.08927 A14 2.11052 -0.00006 -0.00067 0.00016 -0.00050 2.11002 A15 2.07710 0.00007 0.00055 0.00014 0.00069 2.07780 A16 2.09554 0.00000 0.00011 -0.00030 -0.00019 2.09535 A17 2.08069 0.00002 0.00055 -0.00048 0.00011 2.08080 A18 2.10097 0.00002 -0.00011 0.00030 0.00023 2.10120 A19 2.10153 -0.00004 -0.00056 0.00019 -0.00034 2.10119 A20 2.10362 0.00001 -0.00015 0.00057 0.00042 2.10404 A21 2.09648 -0.00006 -0.00018 -0.00052 -0.00070 2.09578 A22 2.08308 0.00005 0.00033 -0.00005 0.00028 2.08336 A23 2.09460 -0.00011 -0.00067 0.00015 -0.00051 2.09410 A24 2.06726 0.00006 0.00050 -0.00018 0.00031 2.06757 A25 2.12132 0.00005 0.00017 0.00003 0.00019 2.12151 D1 -1.19979 -0.00031 -0.03273 -0.01482 -0.04755 -1.24733 D2 0.93755 -0.00042 -0.03298 -0.01619 -0.04917 0.88837 D3 3.01472 -0.00025 -0.03226 -0.01508 -0.04734 2.96738 D4 0.34907 -0.00278 0.00000 0.00000 0.00000 0.34906 D5 -2.83556 -0.00201 0.00686 -0.01169 -0.00482 -2.84037 D6 3.10967 0.00042 0.00597 -0.00918 -0.00317 3.10650 D7 -0.02998 0.00036 0.00586 -0.01258 -0.00669 -0.03667 D8 0.01278 -0.00038 -0.00117 0.00295 0.00179 0.01457 D9 -3.12687 -0.00044 -0.00128 -0.00045 -0.00173 -3.12860 D10 -3.10924 -0.00032 -0.00366 0.00655 0.00294 -3.10630 D11 0.03427 -0.00041 -0.00618 0.00948 0.00333 0.03760 D12 -0.00860 0.00039 0.00282 -0.00451 -0.00170 -0.01030 D13 3.13491 0.00030 0.00029 -0.00159 -0.00131 3.13360 D14 -0.00861 0.00015 0.00010 -0.00112 -0.00101 -0.00963 D15 3.13889 0.00005 0.00052 -0.00201 -0.00150 3.13740 D16 3.13106 0.00021 0.00021 0.00224 0.00246 3.13352 D17 -0.00461 0.00011 0.00063 0.00134 0.00198 -0.00263 D18 0.00015 0.00008 -0.00066 0.00080 0.00014 0.00030 D19 -3.14061 -0.00005 0.00252 -0.00318 -0.00067 -3.14128 D20 3.13577 0.00017 -0.00108 0.00171 0.00063 3.13640 D21 -0.00499 0.00005 0.00210 -0.00228 -0.00018 -0.00518 D22 0.00415 -0.00007 0.00232 -0.00236 -0.00005 0.00410 D23 -3.14146 -0.00012 0.00085 -0.00084 0.00002 -3.14144 D24 -3.13827 0.00005 -0.00085 0.00162 0.00077 -3.13751 D25 -0.00070 0.00000 -0.00231 0.00315 0.00083 0.00013 D26 0.00007 -0.00016 -0.00340 0.00423 0.00083 0.00090 D27 3.13969 -0.00007 -0.00080 0.00121 0.00043 3.14011 D28 -3.13753 -0.00011 -0.00195 0.00272 0.00077 -3.13676 D29 0.00208 -0.00002 0.00066 -0.00030 0.00036 0.00245 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.098615 0.001800 NO RMS Displacement 0.018849 0.001200 NO Predicted change in Energy=-2.941220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439356 0.223879 0.500893 2 8 0 0.758505 -0.534450 0.557714 3 6 0 1.632205 -0.280511 1.579226 4 6 0 1.283183 0.360320 2.773821 5 6 0 2.248824 0.531466 3.770586 6 6 0 3.549065 0.062923 3.594958 7 6 0 3.885825 -0.586323 2.402315 8 6 0 2.937763 -0.759477 1.399525 9 1 0 3.181699 -1.259560 0.467293 10 1 0 4.896094 -0.957550 2.250608 11 1 0 4.292550 0.200058 4.374775 12 1 0 1.971117 1.033584 4.693880 13 1 0 0.274834 0.726032 2.933955 14 1 0 -1.141206 -0.059226 1.296943 15 1 0 -0.235972 1.300381 0.568821 16 1 0 -0.893707 -0.001547 -0.466066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418860 0.000000 3 C 2.389263 1.367963 0.000000 4 C 2.855163 2.446840 1.399835 0.000000 5 C 4.244033 3.698618 2.416937 1.398318 0.000000 6 C 5.050411 4.167605 2.802762 2.428360 1.393200 7 C 4.793644 3.631167 2.418636 2.794261 2.408608 8 C 3.630353 2.347009 1.402207 2.424927 2.786234 9 H 3.913281 2.530974 2.143797 3.398301 3.871664 10 H 5.737971 4.490495 3.400310 3.881193 3.396402 11 H 6.115429 5.253469 3.888892 3.412481 2.156778 12 H 4.903789 4.586614 3.397466 2.147828 1.087068 13 H 2.584959 2.732997 2.165842 1.084507 2.152775 14 H 1.098379 2.093131 2.796508 2.869643 4.237939 15 H 1.097650 2.087034 2.647683 2.837881 4.125135 16 H 1.091907 2.015420 3.262096 3.920034 5.301775 6 7 8 9 10 6 C 0.000000 7 C 1.399045 0.000000 8 C 2.422800 1.390824 0.000000 9 H 3.415584 2.166415 1.085654 0.000000 10 H 2.159428 1.086954 2.144443 2.492103 0.000000 11 H 1.086136 2.162041 3.407091 4.316584 2.493272 12 H 2.154004 3.397275 3.873274 4.958635 4.299964 13 H 3.405470 3.878681 3.413561 4.298472 4.965627 14 H 5.224408 5.174043 4.139911 4.562525 6.177820 15 H 5.001531 4.889843 3.873716 4.271310 5.853612 16 H 6.019493 5.604775 4.328401 4.366084 6.466534 11 12 13 14 15 11 H 0.000000 12 H 2.487096 0.000000 13 H 4.300541 2.463595 0.000000 14 H 6.250279 4.734973 2.302522 0.000000 15 H 6.016935 4.685993 2.486897 1.788334 0.000000 16 H 7.097299 5.991974 3.668106 1.781230 1.788469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0223644 1.5569790 1.2031193 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1054350491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770519161 A.U. after 10 cycles Convg = 0.6284D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830923 -0.001189275 0.001060126 2 8 0.001483775 0.002845353 -0.002184610 3 6 -0.001000759 -0.003649762 0.001983342 4 6 0.000434369 0.001799215 -0.000861205 5 6 -0.000054976 0.000024275 -0.000002780 6 6 0.000032832 0.000022386 -0.000030051 7 6 0.000048908 -0.000036321 -0.000002951 8 6 0.000000384 0.000153574 -0.000019553 9 1 0.000007846 -0.000025703 0.000011107 10 1 0.000006399 -0.000019696 0.000005752 11 1 -0.000003034 -0.000025155 0.000006699 12 1 -0.000017465 0.000016843 -0.000002574 13 1 -0.000053433 0.000003460 -0.000000793 14 1 -0.000075438 -0.000010777 0.000101537 15 1 0.000011170 0.000102691 -0.000017407 16 1 0.000010344 -0.000011108 -0.000046639 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649762 RMS 0.000921853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002567254 RMS 0.000402952 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 17 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.85D-05 DEPred=-2.94D-05 R= 9.70D-01 SS= 1.41D+00 RLast= 8.42D-02 DXNew= 1.8553D-01 2.5258D-01 Trust test= 9.70D-01 RLast= 8.42D-02 DXMaxT set to 1.86D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00705 0.01757 0.01849 0.01950 0.02242 Eigenvalues --- 0.02320 0.02465 0.02600 0.02721 0.02955 Eigenvalues --- 0.10052 0.10737 0.13064 0.14126 0.14169 Eigenvalues --- 0.15379 0.15912 0.16018 0.18869 0.19022 Eigenvalues --- 0.20848 0.20976 0.21937 0.23906 0.29989 Eigenvalues --- 0.32300 0.33337 0.34088 0.34587 0.35211 Eigenvalues --- 0.35285 0.35407 0.35580 0.35730 0.39100 Eigenvalues --- 0.41665 0.42560 0.46065 0.46754 0.48039 Eigenvalues --- 0.496271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.83526272D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78432 0.12851 0.01708 0.07010 Iteration 1 RMS(Cart)= 0.00170596 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68126 0.00011 0.00033 0.00000 0.00033 2.68159 R2 2.07564 0.00013 0.00026 0.00007 0.00033 2.07596 R3 2.07426 0.00010 0.00025 0.00003 0.00028 2.07454 R4 2.06341 0.00004 0.00012 -0.00001 0.00011 2.06352 R5 2.58508 0.00011 0.00051 -0.00002 0.00048 2.58556 R6 2.64530 -0.00004 0.00000 0.00000 -0.00001 2.64530 R7 2.64979 -0.00001 -0.00023 0.00011 -0.00012 2.64967 R8 2.64244 -0.00003 -0.00012 0.00004 -0.00008 2.64236 R9 2.04942 0.00005 0.00008 0.00001 0.00009 2.04951 R10 2.63277 0.00008 0.00024 -0.00006 0.00017 2.63294 R11 2.05426 0.00001 0.00002 0.00001 0.00002 2.05428 R12 2.64381 0.00003 -0.00008 0.00009 0.00000 2.64382 R13 2.05250 0.00000 0.00001 -0.00001 0.00001 2.05250 R14 2.62828 0.00002 0.00021 -0.00012 0.00008 2.62836 R15 2.05405 0.00001 0.00001 0.00002 0.00003 2.05407 R16 2.05159 0.00000 0.00000 0.00002 0.00001 2.05160 A1 1.95269 0.00001 0.00055 -0.00031 0.00024 1.95293 A2 1.94471 0.00002 -0.00013 0.00014 0.00001 1.94471 A3 1.85086 -0.00004 -0.00021 -0.00013 -0.00033 1.85053 A4 1.90321 -0.00001 -0.00002 0.00005 0.00004 1.90325 A5 1.89939 0.00002 -0.00022 0.00030 0.00008 1.89947 A6 1.91174 -0.00001 0.00001 -0.00005 -0.00004 1.91170 A7 2.05997 -0.00024 -0.00015 -0.00048 -0.00063 2.05934 A8 2.16880 -0.00020 -0.00047 -0.00010 -0.00056 2.16824 A9 2.02145 0.00016 0.00032 0.00020 0.00054 2.02199 A10 2.09195 0.00008 0.00024 -0.00011 0.00015 2.09210 A11 2.08537 -0.00003 -0.00010 0.00005 -0.00005 2.08533 A12 2.10854 0.00000 0.00006 -0.00008 -0.00001 2.10853 A13 2.08927 0.00003 0.00004 0.00002 0.00006 2.08933 A14 2.11002 -0.00001 -0.00008 0.00001 -0.00007 2.10995 A15 2.07780 -0.00001 0.00001 -0.00005 -0.00004 2.07776 A16 2.09535 0.00003 0.00007 0.00005 0.00011 2.09547 A17 2.08080 0.00002 0.00013 -0.00002 0.00012 2.08091 A18 2.10120 0.00000 -0.00009 0.00006 -0.00001 2.10118 A19 2.10119 -0.00002 -0.00007 -0.00004 -0.00010 2.10109 A20 2.10404 -0.00004 -0.00013 0.00000 -0.00013 2.10391 A21 2.09578 0.00002 0.00010 -0.00003 0.00007 2.09584 A22 2.08336 0.00002 0.00003 0.00003 0.00006 2.08342 A23 2.09410 -0.00002 -0.00008 0.00007 -0.00001 2.09409 A24 2.06757 0.00002 0.00007 0.00005 0.00012 2.06769 A25 2.12151 -0.00001 0.00000 -0.00012 -0.00012 2.12140 D1 -1.24733 0.00002 0.00091 0.00092 0.00183 -1.24551 D2 0.88837 0.00003 0.00119 0.00087 0.00205 0.89043 D3 2.96738 0.00001 0.00100 0.00080 0.00180 2.96918 D4 0.34906 -0.00257 0.00000 0.00000 0.00000 0.34906 D5 -2.84037 -0.00168 0.00322 -0.00008 0.00315 -2.83722 D6 3.10650 0.00052 0.00233 0.00003 0.00237 3.10888 D7 -0.03667 0.00056 0.00305 -0.00038 0.00268 -0.03399 D8 0.01457 -0.00040 -0.00101 0.00010 -0.00090 0.01367 D9 -3.12860 -0.00036 -0.00029 -0.00031 -0.00059 -3.12919 D10 -3.10630 -0.00043 -0.00166 -0.00002 -0.00167 -3.10797 D11 0.03760 -0.00050 -0.00240 -0.00006 -0.00245 0.03515 D12 -0.01030 0.00040 0.00140 -0.00009 0.00131 -0.00899 D13 3.13360 0.00033 0.00067 -0.00013 0.00053 3.13413 D14 -0.00963 0.00016 0.00035 -0.00009 0.00026 -0.00937 D15 3.13740 0.00010 0.00051 -0.00049 0.00002 3.13741 D16 3.13352 0.00012 -0.00036 0.00031 -0.00005 3.13348 D17 -0.00263 0.00006 -0.00020 -0.00009 -0.00029 -0.00292 D18 0.00030 0.00008 -0.00008 0.00007 -0.00001 0.00028 D19 -3.14128 -0.00001 0.00069 -0.00024 0.00045 -3.14083 D20 3.13640 0.00014 -0.00025 0.00047 0.00023 3.13663 D21 -0.00518 0.00004 0.00053 0.00016 0.00069 -0.00448 D22 0.00410 -0.00007 0.00048 -0.00005 0.00042 0.00453 D23 -3.14144 -0.00012 0.00005 0.00004 0.00009 -3.14135 D24 -3.13751 0.00002 -0.00029 0.00025 -0.00004 -3.13755 D25 0.00013 -0.00003 -0.00072 0.00035 -0.00037 -0.00024 D26 0.00090 -0.00017 -0.00114 0.00007 -0.00108 -0.00017 D27 3.14011 -0.00009 -0.00038 0.00011 -0.00027 3.13985 D28 -3.13676 -0.00012 -0.00072 -0.00003 -0.00075 -3.13751 D29 0.00245 -0.00004 0.00004 0.00002 0.00006 0.00251 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006447 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-8.901100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438748 0.224898 0.501220 2 8 0 0.757930 -0.535648 0.557735 3 6 0 1.631765 -0.282920 1.579773 4 6 0 1.282456 0.358431 2.773999 5 6 0 2.248181 0.531049 3.770368 6 6 0 3.548907 0.063675 3.594492 7 6 0 3.886032 -0.585845 2.402097 8 6 0 2.937876 -0.759978 1.399505 9 1 0 3.182148 -1.260073 0.467357 10 1 0 4.896617 -0.956210 2.250292 11 1 0 4.292414 0.201552 4.374160 12 1 0 1.970245 1.033556 4.693397 13 1 0 0.273708 0.723151 2.934208 14 1 0 -1.140573 -0.055814 1.298378 15 1 0 -0.233286 1.301265 0.567401 16 1 0 -0.894250 -0.001090 -0.465133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419036 0.000000 3 C 2.389180 1.368218 0.000000 4 C 2.854103 2.446698 1.399830 0.000000 5 C 4.242717 3.698608 2.416861 1.398274 0.000000 6 C 5.049328 4.167809 2.802615 2.428351 1.393291 7 C 4.793158 3.631696 2.418616 2.794383 2.408770 8 C 3.630218 2.347565 1.402144 2.424972 2.786292 9 H 3.913716 2.531757 2.143825 3.398379 3.871729 10 H 5.737630 4.491142 3.400320 3.881329 3.396584 11 H 6.114254 5.253679 3.888749 3.412473 2.156855 12 H 4.902196 4.586481 3.397401 2.147774 1.087080 13 H 2.583657 2.732521 2.165869 1.084555 2.152814 14 H 1.098553 2.093587 2.795821 2.867076 4.235421 15 H 1.097797 2.087307 2.648198 2.838219 4.124307 16 H 1.091966 2.015369 3.262181 3.919092 5.300709 6 7 8 9 10 6 C 0.000000 7 C 1.399047 0.000000 8 C 2.422753 1.390868 0.000000 9 H 3.415521 2.166392 1.085662 0.000000 10 H 2.159482 1.086967 2.144531 2.492106 0.000000 11 H 1.086138 2.161983 3.407035 4.316497 2.493249 12 H 2.154167 3.397462 3.873345 4.958714 4.300184 13 H 3.405555 3.878852 3.413616 4.298552 4.965811 14 H 5.222799 5.173576 4.140026 4.563633 6.177744 15 H 4.999989 4.888361 3.872646 4.270322 5.851856 16 H 6.018836 5.604824 4.328738 4.367104 6.466834 11 12 13 14 15 11 H 0.000000 12 H 2.487289 0.000000 13 H 4.300642 2.463602 0.000000 14 H 6.248521 4.731815 2.298460 0.000000 15 H 6.015209 4.685196 2.488581 1.788619 0.000000 16 H 7.096570 5.990514 3.666630 1.781471 1.788611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0206289 1.5572672 1.2033125 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1026759849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770520019 A.U. after 8 cycles Convg = 0.3119D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838064 -0.001225529 0.001026310 2 8 0.001503099 0.002828179 -0.001987373 3 6 -0.001085443 -0.003332481 0.001764520 4 6 0.000430472 0.001731989 -0.000810831 5 6 -0.000000461 -0.000002712 0.000001241 6 6 0.000001077 -0.000000860 0.000003551 7 6 0.000002272 -0.000006266 0.000007126 8 6 -0.000021289 0.000003575 -0.000002152 9 1 0.000001937 -0.000006085 0.000002631 10 1 -0.000003882 -0.000006302 0.000004021 11 1 -0.000003090 -0.000004778 0.000003611 12 1 -0.000001126 0.000002305 -0.000001990 13 1 0.000000515 0.000007380 -0.000003890 14 1 0.000001508 0.000004537 -0.000002988 15 1 0.000006829 0.000003627 -0.000001286 16 1 0.000005648 0.000003421 -0.000002503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332481 RMS 0.000874474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002539066 RMS 0.000394659 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 17 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.58D-07 DEPred=-8.90D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 7.10D-03 DXMaxT set to 1.86D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00701 0.01761 0.01853 0.01948 0.02242 Eigenvalues --- 0.02316 0.02477 0.02598 0.02743 0.02998 Eigenvalues --- 0.10049 0.10740 0.13070 0.14136 0.14171 Eigenvalues --- 0.15357 0.15908 0.16018 0.18794 0.19053 Eigenvalues --- 0.20843 0.20978 0.21955 0.23877 0.29871 Eigenvalues --- 0.32392 0.33391 0.34089 0.34575 0.35211 Eigenvalues --- 0.35287 0.35396 0.35574 0.35835 0.39121 Eigenvalues --- 0.41675 0.42563 0.46135 0.46754 0.48123 Eigenvalues --- 0.494881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.48334146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07660 -0.05582 -0.01596 -0.00083 -0.00399 Iteration 1 RMS(Cart)= 0.00013914 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68159 0.00000 0.00001 0.00001 0.00003 2.68162 R2 2.07596 0.00000 0.00001 -0.00001 0.00000 2.07597 R3 2.07454 0.00000 0.00001 -0.00001 0.00000 2.07453 R4 2.06352 0.00000 0.00000 -0.00001 0.00000 2.06351 R5 2.58556 -0.00001 0.00000 0.00000 0.00000 2.58555 R6 2.64530 -0.00001 0.00000 -0.00001 -0.00001 2.64529 R7 2.64967 -0.00002 0.00001 -0.00004 -0.00004 2.64963 R8 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R9 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R10 2.63294 0.00001 0.00000 0.00001 0.00000 2.63294 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.64382 0.00001 0.00001 -0.00001 0.00000 2.64382 R13 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R14 2.62836 0.00001 -0.00001 0.00002 0.00001 2.62838 R15 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R16 2.05160 0.00000 0.00000 0.00000 0.00000 2.05161 A1 1.95293 0.00000 -0.00004 0.00002 -0.00002 1.95291 A2 1.94471 0.00000 0.00001 -0.00002 -0.00001 1.94470 A3 1.85053 0.00000 0.00000 0.00000 -0.00001 1.85053 A4 1.90325 0.00000 0.00000 0.00001 0.00001 1.90326 A5 1.89947 0.00000 0.00002 -0.00001 0.00001 1.89948 A6 1.91170 0.00000 0.00000 0.00002 0.00002 1.91171 A7 2.05934 -0.00004 -0.00007 -0.00005 -0.00012 2.05922 A8 2.16824 -0.00001 -0.00003 0.00000 -0.00004 2.16820 A9 2.02199 0.00001 0.00004 -0.00002 0.00002 2.02201 A10 2.09210 0.00004 0.00000 0.00002 0.00001 2.09212 A11 2.08533 -0.00002 0.00001 -0.00001 0.00000 2.08532 A12 2.10853 0.00001 -0.00003 0.00003 0.00000 2.10853 A13 2.08933 0.00001 0.00002 -0.00002 0.00000 2.08933 A14 2.10995 0.00000 -0.00001 0.00001 0.00000 2.10995 A15 2.07776 0.00000 0.00000 0.00000 0.00000 2.07775 A16 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A17 2.08091 0.00000 0.00000 -0.00001 -0.00001 2.08090 A18 2.10118 0.00000 0.00001 0.00000 0.00000 2.10119 A19 2.10109 0.00000 -0.00001 0.00001 0.00001 2.10110 A20 2.10391 0.00000 0.00000 0.00000 0.00000 2.10392 A21 2.09584 0.00000 -0.00001 0.00001 0.00000 2.09584 A22 2.08342 0.00000 0.00001 -0.00001 0.00000 2.08342 A23 2.09409 -0.00002 0.00000 0.00000 -0.00001 2.09409 A24 2.06769 0.00001 0.00001 0.00001 0.00002 2.06771 A25 2.12140 0.00001 -0.00001 -0.00001 -0.00002 2.12138 D1 -1.24551 0.00000 -0.00033 0.00006 -0.00027 -1.24578 D2 0.89043 0.00000 -0.00034 0.00007 -0.00028 0.89015 D3 2.96918 0.00000 -0.00034 0.00007 -0.00027 2.96892 D4 0.34906 -0.00254 0.00000 0.00000 0.00000 0.34906 D5 -2.83722 -0.00175 0.00001 -0.00003 -0.00001 -2.83724 D6 3.10888 0.00045 0.00003 -0.00005 -0.00002 3.10885 D7 -0.03399 0.00049 -0.00002 -0.00006 -0.00008 -0.03406 D8 0.01367 -0.00037 0.00001 -0.00002 -0.00001 0.01366 D9 -3.12919 -0.00033 -0.00004 -0.00003 -0.00006 -3.12926 D10 -3.10797 -0.00038 -0.00001 0.00004 0.00003 -3.10794 D11 0.03515 -0.00044 -0.00003 0.00003 0.00001 0.03515 D12 -0.00899 0.00036 0.00000 0.00002 0.00002 -0.00897 D13 3.13413 0.00031 -0.00002 0.00001 -0.00001 3.13412 D14 -0.00937 0.00015 -0.00001 0.00001 0.00000 -0.00938 D15 3.13741 0.00010 -0.00004 0.00001 -0.00003 3.13738 D16 3.13348 0.00011 0.00004 0.00002 0.00005 3.13353 D17 -0.00292 0.00006 0.00001 0.00002 0.00003 -0.00290 D18 0.00028 0.00007 0.00000 0.00001 0.00001 0.00029 D19 -3.14083 -0.00003 -0.00001 0.00002 0.00002 -3.14081 D20 3.13663 0.00013 0.00003 0.00000 0.00003 3.13666 D21 -0.00448 0.00003 0.00002 0.00002 0.00004 -0.00444 D22 0.00453 -0.00008 0.00001 -0.00001 0.00000 0.00453 D23 -3.14135 -0.00012 0.00001 -0.00002 -0.00002 -3.14137 D24 -3.13755 0.00002 0.00002 -0.00003 -0.00001 -3.13756 D25 -0.00024 -0.00002 0.00002 -0.00004 -0.00003 -0.00027 D26 -0.00017 -0.00014 -0.00001 0.00000 -0.00002 -0.00019 D27 3.13985 -0.00008 0.00001 0.00001 0.00001 3.13986 D28 -3.13751 -0.00010 -0.00001 0.00001 0.00000 -3.13751 D29 0.00251 -0.00004 0.00001 0.00002 0.00003 0.00254 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.981725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,16) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3983 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.8947 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4239 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0276 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0482 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.8318 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5322 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9915 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2308 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8516 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8685 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4804 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.8098 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.7097 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.8913 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0466 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0614 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2275 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.389 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3835 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5454 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0829 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3712 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9827 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4701 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5471 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -71.3623 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 51.0178 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 170.1217 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 19.9999 -DE/DX = -0.0025 ! ! D5 D(1,2,3,8) -162.561 -DE/DX = -0.0018 ! ! D6 D(2,3,4,5) 178.1255 -DE/DX = 0.0004 ! ! D7 D(2,3,4,13) -1.9473 -DE/DX = 0.0005 ! ! D8 D(8,3,4,5) 0.7832 -DE/DX = -0.0004 ! ! D9 D(8,3,4,13) -179.2896 -DE/DX = -0.0003 ! ! D10 D(2,3,8,7) -178.0735 -DE/DX = -0.0004 ! ! D11 D(2,3,8,9) 2.0138 -DE/DX = -0.0004 ! ! D12 D(4,3,8,7) -0.515 -DE/DX = 0.0004 ! ! D13 D(4,3,8,9) 179.5723 -DE/DX = 0.0003 ! ! D14 D(3,4,5,6) -0.537 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.7605 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.5349 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) -0.1675 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) 0.0163 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.9563 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7157 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2568 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2593 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.9862 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7682 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0137 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0099 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.7661 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.1438 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03933241 RMS(Int)= 0.01338734 Iteration 2 RMS(Cart)= 0.00177962 RMS(Int)= 0.01333501 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.01333501 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333501 Iteration 1 RMS(Cart)= 0.01601870 RMS(Int)= 0.00545305 Iteration 2 RMS(Cart)= 0.00654761 RMS(Int)= 0.00607545 Iteration 3 RMS(Cart)= 0.00267477 RMS(Int)= 0.00663201 Iteration 4 RMS(Cart)= 0.00109290 RMS(Int)= 0.00689678 Iteration 5 RMS(Cart)= 0.00044660 RMS(Int)= 0.00701035 Iteration 6 RMS(Cart)= 0.00018250 RMS(Int)= 0.00705760 Iteration 7 RMS(Cart)= 0.00007458 RMS(Int)= 0.00707705 Iteration 8 RMS(Cart)= 0.00003048 RMS(Int)= 0.00708502 Iteration 9 RMS(Cart)= 0.00001246 RMS(Int)= 0.00708828 Iteration 10 RMS(Cart)= 0.00000509 RMS(Int)= 0.00708961 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00709016 Iteration 12 RMS(Cart)= 0.00000085 RMS(Int)= 0.00709038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452634 0.205891 0.523914 2 8 0 0.794854 -0.471081 0.509545 3 6 0 1.648082 -0.266117 1.559428 4 6 0 1.299306 0.402990 2.738411 5 6 0 2.251841 0.554181 3.750850 6 6 0 3.541796 0.049109 3.600714 7 6 0 3.883248 -0.611621 2.415629 8 6 0 2.948249 -0.765224 1.397392 9 1 0 3.197413 -1.268920 0.468480 10 1 0 4.887748 -1.004513 2.280852 11 1 0 4.275522 0.172047 4.392080 12 1 0 1.973013 1.072890 4.664611 13 1 0 0.300595 0.803167 2.875617 14 1 0 -1.133657 -0.205749 1.282148 15 1 0 -0.323556 1.281673 0.704226 16 1 0 -0.890398 0.051276 -0.464648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419410 0.000000 3 C 2.389160 1.368306 0.000000 4 C 2.830572 2.446695 1.399768 0.000000 5 C 4.224761 3.698653 2.416557 1.398290 0.000000 6 C 5.044477 4.167927 2.802208 2.428489 1.393421 7 C 4.800706 3.631953 2.418351 2.794706 2.409024 8 C 3.643080 2.347744 1.402070 2.425298 2.786499 9 H 3.937129 2.531901 2.143877 3.398630 3.871919 10 H 5.750790 4.491532 3.400165 3.881667 3.396826 11 H 6.108954 5.253831 3.888361 3.412597 2.156963 12 H 4.876559 4.586555 3.397159 2.147765 1.087090 13 H 2.540591 2.732453 2.165974 1.084616 2.152995 14 H 1.099163 2.094391 2.796176 2.900099 4.258354 15 H 1.098399 2.088274 2.648467 2.746574 4.055099 16 H 1.092153 2.015437 3.262131 3.895907 5.281762 6 7 8 9 10 6 C 0.000000 7 C 1.399135 0.000000 8 C 2.422821 1.390907 0.000000 9 H 3.415654 2.166518 1.085666 0.000000 10 H 2.159570 1.086991 2.144625 2.492355 0.000000 11 H 1.086153 2.162030 3.407093 4.316636 2.493271 12 H 2.154318 3.397719 3.873560 4.958906 4.300418 13 H 3.405841 3.879255 3.413953 4.298769 4.966229 14 H 5.224994 5.159346 4.121681 4.533273 6.155709 15 H 4.984958 4.920433 3.921094 4.354117 5.905090 16 H 6.014276 5.614546 4.343856 4.395890 6.483782 11 12 13 14 15 11 H 0.000000 12 H 2.487436 0.000000 13 H 4.300932 2.463784 0.000000 14 H 6.250890 4.767323 2.369416 0.000000 15 H 5.998588 4.582845 2.309431 1.789603 0.000000 16 H 7.091483 5.962560 3.625076 1.782284 1.789260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0235804 1.5615710 1.2023399 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1976282144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770958644 A.U. after 12 cycles Convg = 0.5885D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310791 -0.000938886 0.000090369 2 8 0.000556131 0.001553104 -0.000169543 3 6 -0.000860112 0.001246066 -0.000672911 4 6 -0.000144835 0.000003589 0.000174738 5 6 0.000428046 -0.000221703 0.000082432 6 6 -0.000140099 0.000368103 0.000149536 7 6 -0.000265371 0.000048641 -0.000301735 8 6 -0.000037458 -0.001333923 0.000521607 9 1 -0.000003446 -0.000109491 0.000048275 10 1 -0.000038240 0.000005358 -0.000028052 11 1 -0.000045000 -0.000083130 0.000030646 12 1 0.000007182 0.000009060 -0.000023489 13 1 0.000270974 -0.000378258 0.000391465 14 1 0.000704255 0.000174908 0.000291539 15 1 -0.000271079 -0.000396718 -0.000703960 16 1 0.000149841 0.000053278 0.000119083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553104 RMS 0.000477426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001661620 RMS 0.000434807 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00701 0.01761 0.01853 0.01949 0.02243 Eigenvalues --- 0.02316 0.02478 0.02597 0.02742 0.03000 Eigenvalues --- 0.10048 0.10741 0.13070 0.14137 0.14169 Eigenvalues --- 0.15356 0.15908 0.16018 0.18795 0.19052 Eigenvalues --- 0.20834 0.20979 0.21958 0.23889 0.29858 Eigenvalues --- 0.32384 0.33391 0.34089 0.34575 0.35211 Eigenvalues --- 0.35287 0.35395 0.35574 0.35835 0.39118 Eigenvalues --- 0.41676 0.42565 0.46135 0.46754 0.48121 Eigenvalues --- 0.494941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.02052162D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.02592 0.97408 Iteration 1 RMS(Cart)= 0.07548647 RMS(Int)= 0.04179765 Iteration 2 RMS(Cart)= 0.00508618 RMS(Int)= 0.04164400 Iteration 3 RMS(Cart)= 0.00004349 RMS(Int)= 0.04164397 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.04164397 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.04164397 Iteration 1 RMS(Cart)= 0.04503211 RMS(Int)= 0.01630136 Iteration 2 RMS(Cart)= 0.02124916 RMS(Int)= 0.01791400 Iteration 3 RMS(Cart)= 0.00869805 RMS(Int)= 0.01966331 Iteration 4 RMS(Cart)= 0.00355560 RMS(Int)= 0.02051229 Iteration 5 RMS(Cart)= 0.00145365 RMS(Int)= 0.02087844 Iteration 6 RMS(Cart)= 0.00059439 RMS(Int)= 0.02103114 Iteration 7 RMS(Cart)= 0.00024306 RMS(Int)= 0.02109407 Iteration 8 RMS(Cart)= 0.00009939 RMS(Int)= 0.02111988 Iteration 9 RMS(Cart)= 0.00004065 RMS(Int)= 0.02113045 Iteration 10 RMS(Cart)= 0.00001662 RMS(Int)= 0.02113478 Iteration 11 RMS(Cart)= 0.00000680 RMS(Int)= 0.02113655 Iteration 12 RMS(Cart)= 0.00000278 RMS(Int)= 0.02113727 Iteration 13 RMS(Cart)= 0.00000114 RMS(Int)= 0.02113757 Iteration 14 RMS(Cart)= 0.00000046 RMS(Int)= 0.02113769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68230 -0.00077 -0.00101 0.00027 0.00490 2.68720 R2 2.07712 -0.00030 -0.00144 0.00028 0.00824 2.08536 R3 2.07567 -0.00054 -0.00138 0.00025 0.00815 2.08383 R4 2.06387 -0.00018 -0.00045 0.00008 0.00254 2.06641 R5 2.58572 -0.00030 -0.00063 0.00045 0.00118 2.58691 R6 2.64518 0.00040 0.00012 -0.00003 0.00094 2.64612 R7 2.64953 0.00024 0.00025 -0.00012 -0.00033 2.64920 R8 2.64239 0.00022 0.00005 -0.00005 0.00036 2.64275 R9 2.04963 -0.00034 -0.00020 0.00006 0.00083 2.05046 R10 2.63318 -0.00039 -0.00041 0.00014 0.00069 2.63388 R11 2.05430 -0.00002 -0.00004 0.00002 0.00018 2.05448 R12 2.64398 0.00004 -0.00017 0.00003 0.00049 2.64447 R13 2.05253 -0.00002 -0.00003 0.00000 0.00021 2.05274 R14 2.62843 -0.00031 -0.00015 0.00006 -0.00001 2.62842 R15 2.05412 -0.00003 -0.00007 0.00002 0.00038 2.05449 R16 2.05161 0.00001 -0.00002 0.00002 0.00001 2.05163 A1 1.95294 -0.00066 -0.00024 0.00021 0.00011 1.95305 A2 1.94497 0.00045 -0.00025 0.00004 0.00200 1.94697 A3 1.85001 -0.00005 0.00083 -0.00036 -0.00376 1.84625 A4 1.90325 0.00013 -0.00003 0.00005 -0.00011 1.90314 A5 1.89973 0.00049 -0.00033 0.00015 0.00191 1.90164 A6 1.91171 -0.00035 0.00003 -0.00010 -0.00022 1.91149 A7 2.05876 0.00166 0.00118 -0.00057 -0.00311 2.05564 A8 2.16820 0.00145 0.00059 -0.00052 -0.00285 2.16535 A9 2.02222 -0.00112 -0.00075 0.00029 -0.00121 2.02101 A10 2.09273 -0.00032 -0.00076 0.00021 0.00242 2.09515 A11 2.08495 -0.00001 0.00041 -0.00011 -0.00267 2.08228 A12 2.10871 0.00031 -0.00016 0.00010 0.00145 2.11016 A13 2.08952 -0.00030 -0.00025 0.00001 0.00122 2.09074 A14 2.10997 0.00013 0.00006 -0.00005 -0.00134 2.10863 A15 2.07771 -0.00007 0.00009 -0.00006 -0.00175 2.07596 A16 2.09551 -0.00006 -0.00015 0.00011 0.00290 2.09841 A17 2.08100 -0.00008 -0.00020 0.00011 0.00159 2.08260 A18 2.10115 0.00003 0.00005 -0.00001 0.00188 2.10303 A19 2.10102 0.00005 0.00017 -0.00010 -0.00710 2.09392 A20 2.10385 0.00016 0.00018 -0.00012 -0.00123 2.10262 A21 2.09582 -0.00004 -0.00005 0.00006 0.00010 2.09592 A22 2.08348 -0.00011 -0.00012 0.00006 0.00112 2.08461 A23 2.09376 0.00013 0.00033 -0.00005 -0.00210 2.09166 A24 2.06788 -0.00003 -0.00030 0.00014 0.00129 2.06917 A25 2.12155 -0.00010 -0.00003 -0.00010 0.00057 2.12211 D1 -1.24582 0.00077 -0.00147 0.00419 0.00239 -1.24344 D2 0.89029 0.00078 -0.00187 0.00443 0.00378 0.89407 D3 2.96888 0.00057 -0.00146 0.00411 0.00232 2.97119 D4 0.17453 -0.00032 0.17001 0.00000 0.00000 0.17453 D5 -2.95784 -0.00101 0.11442 0.00219 -0.07150 -3.02933 D6 3.13954 -0.00030 -0.03218 0.00188 0.01687 -3.12678 D7 -0.00048 -0.00018 -0.03525 0.00213 0.01961 0.01913 D8 -0.01163 0.00041 0.02552 -0.00040 0.09122 0.07959 D9 3.13154 0.00053 -6.09787 -0.00015 0.09395 -3.05769 D10 -3.13430 0.00020 0.02727 -0.00134 -0.00588 -3.14018 D11 0.00499 0.00030 0.03177 -0.00203 -0.02680 -0.02181 D12 0.01609 -0.00047 -0.02570 0.00075 -0.07427 -0.05818 D13 -3.12781 -0.00036 6.09911 0.00007 -0.09519 3.06019 D14 0.00097 -0.00010 -0.01032 0.00008 -0.03226 -0.03129 D15 -3.13908 -0.00006 6.11379 -0.00013 -0.01250 3.13160 D16 3.14100 -0.00021 -0.00728 -0.00016 -0.03496 3.10604 D17 0.00095 -0.00017 -0.00349 -0.00038 -0.01521 -0.01426 D18 0.00525 -0.00016 -0.00482 -0.00013 -0.04358 -0.03833 D19 3.14056 0.00004 -6.11901 0.00049 0.05434 -3.08829 D20 -3.13790 -0.00020 6.11167 0.00009 -0.06359 3.08169 D21 -0.00259 0.00000 -0.00252 0.00071 0.03432 0.03173 D22 -0.00078 0.00011 0.00475 0.00048 0.06109 0.06032 D23 3.13362 0.00017 -6.11241 0.00028 0.05931 -3.09026 D24 -3.13609 -0.00009 -0.00138 -0.00013 -0.03633 3.11076 D25 -0.00169 -0.00003 0.00178 -0.00034 -0.03812 -0.03981 D26 -0.00987 0.00020 0.01049 -0.00080 -0.00247 -0.01233 D27 3.13410 0.00010 0.00586 -0.00009 0.01911 -3.12998 D28 3.13887 0.00014 -6.11296 -0.00059 -0.00069 3.13818 D29 -0.00035 0.00003 0.00272 0.00011 0.02088 0.02054 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.094461 0.001800 NO RMS Displacement 0.030000 0.001200 NO Predicted change in Energy=-4.817090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452241 0.213119 0.525296 2 8 0 0.814401 -0.432055 0.487073 3 6 0 1.665384 -0.229990 1.540152 4 6 0 1.298394 0.400618 2.735305 5 6 0 2.254915 0.570818 3.741212 6 6 0 3.552743 0.088388 3.581380 7 6 0 3.884303 -0.614044 2.417351 8 6 0 2.951786 -0.768490 1.396975 9 1 0 3.186082 -1.318907 0.490976 10 1 0 4.879000 -1.037078 2.300723 11 1 0 4.277625 0.179569 4.385245 12 1 0 1.966008 1.069597 4.663014 13 1 0 0.284125 0.753438 2.890608 14 1 0 -1.120171 -0.235689 1.280414 15 1 0 -0.351334 1.291956 0.730005 16 1 0 -0.889597 0.068751 -0.466478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422003 0.000000 3 C 2.389689 1.368933 0.000000 4 C 2.825601 2.445841 1.400264 0.000000 5 C 4.218857 3.697330 2.415264 1.398480 0.000000 6 C 5.039355 4.164626 2.798231 2.428048 1.393787 7 C 4.803091 3.630893 2.416728 2.795990 2.410687 8 C 3.648394 2.347237 1.401896 2.427271 2.788336 9 H 3.947869 2.532072 2.144535 3.399580 3.873262 10 H 5.756497 4.491808 3.399586 3.882856 3.397964 11 H 6.105077 5.250118 3.884082 3.412767 2.158521 12 H 4.868489 4.584717 3.395816 2.146928 1.087183 13 H 2.535524 2.731953 2.167658 1.085054 2.154272 14 H 1.103523 2.100124 2.797644 2.893277 4.254078 15 H 1.102714 2.095274 2.653265 2.745418 4.047214 16 H 1.093499 2.015857 3.262475 3.892153 5.276806 6 7 8 9 10 6 C 0.000000 7 C 1.399395 0.000000 8 C 2.422192 1.390902 0.000000 9 H 3.415481 2.166856 1.085673 0.000000 10 H 2.160026 1.087190 2.145473 2.494109 0.000000 11 H 1.086263 2.158038 3.403883 4.313029 2.487391 12 H 2.156485 3.399632 3.875220 4.959780 4.301629 13 H 3.406365 3.880111 3.415204 4.298162 4.966567 14 H 5.218773 5.145924 4.108320 4.510031 6.137858 15 H 4.982041 4.941720 3.949796 4.403073 5.936999 16 H 6.009985 5.618968 4.350822 4.410609 6.492840 11 12 13 14 15 11 H 0.000000 12 H 2.492564 0.000000 13 H 4.302477 2.463759 0.000000 14 H 6.240883 4.761329 2.354388 0.000000 15 H 6.002120 4.570348 2.315603 1.796597 0.000000 16 H 7.088842 5.955490 3.621664 1.788150 1.793748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0125446 1.5636764 1.2026632 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1285810067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770475506 A.U. after 12 cycles Convg = 0.5570D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505599 -0.000327563 0.000587594 2 8 -0.000894806 0.003189259 0.000434262 3 6 -0.004131210 -0.005317506 0.001638158 4 6 0.001540861 0.002777048 -0.001114082 5 6 0.000192527 -0.000595327 -0.000079179 6 6 -0.001137047 -0.004705596 0.002753118 7 6 -0.000067950 0.001995712 -0.001277714 8 6 0.000660241 0.000173598 0.000291972 9 1 0.000360242 0.001199631 -0.000617143 10 1 -0.000160716 0.000171761 -0.000043868 11 1 0.000275914 0.002075164 -0.000502689 12 1 0.000427580 0.000173313 -0.000075417 13 1 0.001081462 0.000882557 -0.000341041 14 1 0.002425798 0.001249457 -0.001701757 15 1 -0.000276325 -0.003193888 -0.001080747 16 1 0.000209027 0.000252381 0.001128532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317506 RMS 0.001713307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003355466 RMS 0.001029772 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.83D-04 DEPred=-4.82D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.49D-01 DXMaxT set to 9.28D-02 ITU= -1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.82684. Iteration 1 RMS(Cart)= 0.02476710 RMS(Int)= 0.00046197 Iteration 2 RMS(Cart)= 0.00067030 RMS(Int)= 0.00005357 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005357 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68720 -0.00260 -0.00405 0.00000 -0.00405 2.68314 R2 2.08536 -0.00314 -0.00681 0.00000 -0.00681 2.07854 R3 2.08383 -0.00336 -0.00674 0.00000 -0.00674 2.07709 R4 2.06641 -0.00114 -0.00210 0.00000 -0.00210 2.06431 R5 2.58691 -0.00028 -0.00098 0.00000 -0.00098 2.58593 R6 2.64612 0.00014 -0.00078 0.00000 -0.00074 2.64537 R7 2.64920 0.00032 0.00027 0.00000 0.00030 2.64950 R8 2.64275 0.00028 -0.00030 0.00000 -0.00029 2.64245 R9 2.05046 -0.00077 -0.00069 0.00000 -0.00069 2.04977 R10 2.63388 -0.00084 -0.00057 0.00000 -0.00060 2.63328 R11 2.05448 -0.00010 -0.00015 0.00000 -0.00015 2.05433 R12 2.64447 -0.00006 -0.00041 0.00000 -0.00044 2.64404 R13 2.05274 -0.00001 -0.00017 0.00000 -0.00017 2.05257 R14 2.62842 -0.00015 0.00001 0.00000 0.00000 2.62843 R15 2.05449 -0.00021 -0.00031 0.00000 -0.00031 2.05418 R16 2.05163 -0.00002 -0.00001 0.00000 -0.00001 2.05161 A1 1.95305 -0.00082 -0.00009 0.00000 -0.00009 1.95296 A2 1.94697 0.00001 -0.00166 0.00000 -0.00166 1.94531 A3 1.84625 0.00059 0.00311 0.00000 0.00311 1.84935 A4 1.90314 0.00021 0.00009 0.00000 0.00009 1.90323 A5 1.90164 0.00029 -0.00158 0.00000 -0.00158 1.90006 A6 1.91149 -0.00026 0.00018 0.00000 0.00018 1.91167 A7 2.05564 0.00261 0.00258 0.00000 0.00258 2.05822 A8 2.16535 0.00226 0.00235 0.00000 0.00240 2.16775 A9 2.02101 -0.00115 0.00100 0.00000 0.00105 2.02206 A10 2.09515 -0.00102 -0.00200 0.00000 -0.00178 2.09337 A11 2.08228 0.00051 0.00221 0.00000 0.00230 2.08458 A12 2.11016 0.00001 -0.00120 0.00000 -0.00124 2.10892 A13 2.09074 -0.00052 -0.00101 0.00000 -0.00105 2.08969 A14 2.10863 0.00037 0.00111 0.00000 0.00115 2.10977 A15 2.07596 0.00017 0.00145 0.00000 0.00144 2.07740 A16 2.09841 -0.00053 -0.00240 0.00000 -0.00240 2.09601 A17 2.08260 -0.00055 -0.00132 0.00000 -0.00113 2.08147 A18 2.10303 -0.00020 -0.00155 0.00000 -0.00135 2.10168 A19 2.09392 0.00092 0.00587 0.00000 0.00607 2.09999 A20 2.10262 0.00045 0.00102 0.00000 0.00103 2.10365 A21 2.09592 -0.00021 -0.00008 0.00000 -0.00009 2.09583 A22 2.08461 -0.00024 -0.00093 0.00000 -0.00093 2.08367 A23 2.09166 0.00040 0.00174 0.00000 0.00182 2.09348 A24 2.06917 -0.00027 -0.00107 0.00000 -0.00110 2.06807 A25 2.12211 -0.00012 -0.00047 0.00000 -0.00050 2.12162 D1 -1.24344 0.00083 -0.00197 0.00000 -0.00197 -1.24541 D2 0.89407 0.00052 -0.00313 0.00000 -0.00313 0.89095 D3 2.97119 0.00056 -0.00192 0.00000 -0.00192 2.96928 D4 0.17453 -0.00118 0.00000 0.00000 0.00000 0.17453 D5 -3.02933 0.00039 0.05912 0.00000 0.05910 -2.97023 D6 -3.12678 -0.00020 -0.01395 0.00000 -0.01395 -3.14073 D7 0.01913 0.00002 -0.01621 0.00000 -0.01622 0.00291 D8 0.07959 -0.00184 -0.07542 0.00000 -0.07543 0.00416 D9 -3.05769 -0.00162 -0.07769 0.00000 -0.07770 -3.13538 D10 -3.14018 -0.00035 0.00486 0.00000 0.00485 -3.13533 D11 -0.02181 0.00018 0.02216 0.00000 0.02215 0.00034 D12 -0.05818 0.00128 0.06141 0.00000 0.06142 0.00324 D13 3.06019 0.00182 0.07870 0.00000 0.07871 3.13890 D14 -0.03129 0.00074 0.02667 0.00000 0.02666 -0.00463 D15 3.13160 0.00018 0.01034 0.00000 0.01032 -3.14126 D16 3.10604 0.00052 0.02891 0.00000 0.02890 3.13494 D17 -0.01426 -0.00003 0.01258 0.00000 0.01257 -0.00169 D18 -0.03833 0.00087 0.03603 0.00000 0.03603 -0.00230 D19 -3.08829 -0.00134 -0.04493 0.00000 -0.04496 -3.13325 D20 3.08169 0.00144 0.05258 0.00000 0.05258 3.13428 D21 0.03173 -0.00076 -0.02838 0.00000 -0.02841 0.00333 D22 0.06032 -0.00144 -0.05051 0.00000 -0.05051 0.00981 D23 -3.09026 -0.00125 -0.04904 0.00000 -0.04903 -3.13928 D24 3.11076 0.00069 0.03004 0.00000 0.03000 3.14077 D25 -0.03981 0.00088 0.03152 0.00000 0.03149 -0.00832 D26 -0.01233 0.00038 0.00204 0.00000 0.00203 -0.01030 D27 -3.12998 -0.00016 -0.01580 0.00000 -0.01580 3.13741 D28 3.13818 0.00020 0.00057 0.00000 0.00056 3.13874 D29 0.02054 -0.00035 -0.01727 0.00000 -0.01727 0.00326 Item Value Threshold Converged? Maximum Force 0.003355 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.078121 0.001800 NO RMS Displacement 0.024796 0.001200 NO Predicted change in Energy=-2.200952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452606 0.207148 0.524060 2 8 0 0.798246 -0.464438 0.505595 3 6 0 1.651052 -0.259918 1.556048 4 6 0 1.299085 0.402675 2.737881 5 6 0 2.252347 0.557177 3.749185 6 6 0 3.543678 0.055979 3.597452 7 6 0 3.883497 -0.612132 2.416008 8 6 0 2.948950 -0.765925 1.397390 9 1 0 3.195729 -1.277918 0.472383 10 1 0 4.886352 -1.010352 2.284378 11 1 0 4.275940 0.173461 4.391026 12 1 0 1.971717 1.072538 4.664307 13 1 0 0.297535 0.794778 2.878270 14 1 0 -1.131470 -0.210883 1.281829 15 1 0 -0.328374 1.283561 0.708513 16 1 0 -0.890257 0.054249 -0.465076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419859 0.000000 3 C 2.389252 1.368414 0.000000 4 C 2.829780 2.446594 1.399871 0.000000 5 C 4.223828 3.698510 2.416412 1.398325 0.000000 6 C 5.043696 4.167470 2.801634 2.428427 1.393470 7 C 4.801299 3.631840 2.418139 2.795106 2.409418 8 C 3.644195 2.347705 1.402054 2.425819 2.786897 9 H 3.939345 2.531951 2.143987 3.399137 3.872334 10 H 5.751999 4.491626 3.400115 3.882112 3.397174 11 H 6.108494 5.253364 3.887795 3.412783 2.157343 12 H 4.875232 4.586307 3.396990 2.147619 1.087106 13 H 2.539749 2.732384 2.166255 1.084692 2.153192 14 H 1.099918 2.095384 2.796431 2.898989 4.257696 15 H 1.099146 2.089486 2.649297 2.746437 4.053818 16 H 1.092386 2.015511 3.262192 3.895325 5.280994 6 7 8 9 10 6 C 0.000000 7 C 1.399163 0.000000 8 C 2.422705 1.390904 0.000000 9 H 3.415611 2.166558 1.085667 0.000000 10 H 2.159629 1.087026 2.144765 2.492614 0.000000 11 H 1.086172 2.161449 3.406641 4.316146 2.492384 12 H 2.154677 3.398215 3.873975 4.959342 4.300883 13 H 3.405949 3.879717 3.414499 4.299289 4.966734 14 H 5.224015 5.157253 4.119618 4.529726 6.152921 15 H 4.984547 4.924333 3.926296 4.363054 5.910902 16 H 6.013644 5.615464 4.345225 4.398725 6.485529 11 12 13 14 15 11 H 0.000000 12 H 2.488467 0.000000 13 H 4.301415 2.463730 0.000000 14 H 6.249392 4.766351 2.366861 0.000000 15 H 5.999411 4.580749 2.310523 1.790814 0.000000 16 H 7.091229 5.961408 3.624527 1.783299 1.790037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0214374 1.5618876 1.2023043 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1802593782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770980819 A.U. after 11 cycles Convg = 0.6571D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339603 -0.000829413 0.000180505 2 8 0.000308241 0.001845742 -0.000066676 3 6 -0.001388636 0.000119482 -0.000229069 4 6 0.000155063 0.000460965 -0.000088775 5 6 0.000398014 -0.000286069 0.000054234 6 6 -0.000312637 -0.000508665 0.000596373 7 6 -0.000242429 0.000394406 -0.000453534 8 6 0.000039746 -0.001064578 0.000466353 9 1 0.000055072 0.000122922 -0.000059116 10 1 -0.000060560 0.000033743 -0.000031694 11 1 -0.000000941 0.000288112 -0.000071377 12 1 0.000078504 0.000035971 -0.000033567 13 1 0.000421312 -0.000166769 0.000261921 14 1 0.001011179 0.000349428 -0.000058567 15 1 -0.000282968 -0.000886120 -0.000760824 16 1 0.000160645 0.000090843 0.000293813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845742 RMS 0.000508672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001815758 RMS 0.000466642 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00701 0.01752 0.01850 0.01948 0.02236 Eigenvalues --- 0.02313 0.02480 0.02599 0.02742 0.03030 Eigenvalues --- 0.10047 0.10743 0.13069 0.14136 0.14170 Eigenvalues --- 0.15353 0.15908 0.16015 0.18795 0.19055 Eigenvalues --- 0.20853 0.20982 0.21955 0.23889 0.29857 Eigenvalues --- 0.32387 0.33389 0.34093 0.34565 0.35211 Eigenvalues --- 0.35287 0.35392 0.35574 0.35833 0.39141 Eigenvalues --- 0.41672 0.42569 0.46166 0.46754 0.48122 Eigenvalues --- 0.494921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93159966D-04 EMin= 7.01347378D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.04008339 RMS(Int)= 0.00164811 Iteration 2 RMS(Cart)= 0.00174957 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00002091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68314 -0.00109 0.00000 -0.00406 -0.00406 2.67908 R2 2.07854 -0.00079 0.00000 -0.00291 -0.00291 2.07563 R3 2.07709 -0.00103 0.00000 -0.00207 -0.00207 2.07501 R4 2.06431 -0.00034 0.00000 -0.00128 -0.00128 2.06303 R5 2.58593 -0.00030 0.00000 -0.00190 -0.00190 2.58403 R6 2.64537 0.00032 0.00000 -0.00016 -0.00016 2.64521 R7 2.64950 0.00022 0.00000 0.00171 0.00172 2.65122 R8 2.64245 0.00023 0.00000 0.00095 0.00095 2.64340 R9 2.04977 -0.00042 0.00000 -0.00102 -0.00102 2.04875 R10 2.63328 -0.00048 0.00000 -0.00145 -0.00145 2.63183 R11 2.05433 -0.00003 0.00000 -0.00004 -0.00004 2.05430 R12 2.64404 0.00001 0.00000 0.00055 0.00054 2.64458 R13 2.05257 -0.00002 0.00000 -0.00014 -0.00014 2.05243 R14 2.62843 -0.00028 0.00000 -0.00143 -0.00143 2.62700 R15 2.05418 -0.00006 0.00000 -0.00010 -0.00010 2.05408 R16 2.05161 0.00000 0.00000 0.00002 0.00002 2.05163 A1 1.95296 -0.00069 0.00000 -0.00079 -0.00079 1.95217 A2 1.94531 0.00037 0.00000 0.00139 0.00139 1.94671 A3 1.84935 0.00006 0.00000 -0.00054 -0.00054 1.84882 A4 1.90323 0.00014 0.00000 0.00022 0.00022 1.90345 A5 1.90006 0.00046 0.00000 0.00237 0.00237 1.90243 A6 1.91167 -0.00034 0.00000 -0.00270 -0.00270 1.90896 A7 2.05822 0.00182 0.00000 0.00611 0.00611 2.06433 A8 2.16775 0.00159 0.00000 0.00718 0.00711 2.17487 A9 2.02206 -0.00113 0.00000 -0.00516 -0.00523 2.01683 A10 2.09337 -0.00046 0.00000 -0.00207 -0.00211 2.09126 A11 2.08458 0.00008 0.00000 0.00028 0.00029 2.08487 A12 2.10892 0.00026 0.00000 0.00296 0.00295 2.11187 A13 2.08969 -0.00034 0.00000 -0.00323 -0.00324 2.08645 A14 2.10977 0.00017 0.00000 0.00136 0.00137 2.11114 A15 2.07740 -0.00003 0.00000 -0.00089 -0.00090 2.07650 A16 2.09601 -0.00014 0.00000 -0.00046 -0.00047 2.09554 A17 2.08147 -0.00019 0.00000 -0.00136 -0.00138 2.08009 A18 2.10168 -0.00001 0.00000 0.00009 0.00007 2.10175 A19 2.09999 0.00020 0.00000 0.00137 0.00135 2.10134 A20 2.10365 0.00021 0.00000 0.00049 0.00048 2.10414 A21 2.09583 -0.00007 0.00000 0.00003 0.00003 2.09587 A22 2.08367 -0.00014 0.00000 -0.00049 -0.00049 2.08318 A23 2.09348 0.00018 0.00000 0.00138 0.00138 2.09486 A24 2.06807 -0.00008 0.00000 -0.00114 -0.00115 2.06693 A25 2.12162 -0.00010 0.00000 -0.00020 -0.00021 2.12140 D1 -1.24541 0.00078 0.00000 0.09909 0.09908 -1.14633 D2 0.89095 0.00074 0.00000 0.09981 0.09981 0.99076 D3 2.96928 0.00057 0.00000 0.09699 0.09699 3.06627 D4 0.17453 -0.00047 0.00000 0.00000 0.00000 0.17453 D5 -2.97023 -0.00076 0.00000 -0.01977 -0.01979 -2.99002 D6 -3.14073 -0.00028 0.00000 -0.01740 -0.01746 3.12500 D7 0.00291 -0.00015 0.00000 -0.01813 -0.01818 -0.01527 D8 0.00416 0.00002 -0.00001 0.00313 0.00312 0.00728 D9 -3.13538 0.00016 -0.00001 0.00240 0.00240 -3.13299 D10 -3.13533 0.00011 0.00000 0.01066 0.01059 -3.12474 D11 0.00034 0.00029 0.00000 0.01790 0.01784 0.01817 D12 0.00324 -0.00017 0.00001 -0.00818 -0.00816 -0.00493 D13 3.13890 0.00001 0.00001 -0.00095 -0.00091 3.13798 D14 -0.00463 0.00005 0.00000 -0.00025 -0.00026 -0.00489 D15 -3.14126 -0.00001 0.00000 -0.00219 -0.00218 3.13974 D16 3.13494 -0.00008 0.00000 0.00048 0.00046 3.13540 D17 -0.00169 -0.00015 0.00000 -0.00146 -0.00147 -0.00316 D18 -0.00230 0.00002 0.00000 0.00237 0.00238 0.00008 D19 -3.13325 -0.00019 0.00000 -0.00811 -0.00810 -3.14135 D20 3.13428 0.00008 0.00000 0.00433 0.00432 3.13860 D21 0.00333 -0.00013 0.00000 -0.00615 -0.00615 -0.00283 D22 0.00981 -0.00016 0.00000 -0.00746 -0.00746 0.00235 D23 -3.13928 -0.00008 0.00000 -0.00220 -0.00221 -3.14149 D24 3.14077 0.00005 0.00000 0.00299 0.00301 -3.13941 D25 -0.00832 0.00013 0.00000 0.00826 0.00826 -0.00006 D26 -0.01030 0.00023 0.00000 0.01038 0.01037 0.00007 D27 3.13741 0.00005 0.00000 0.00292 0.00290 3.14031 D28 3.13874 0.00015 0.00000 0.00515 0.00516 -3.13929 D29 0.00326 -0.00003 0.00000 -0.00231 -0.00232 0.00094 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.195603 0.001800 NO RMS Displacement 0.040171 0.001200 NO Predicted change in Energy=-1.512022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453558 0.206584 0.514719 2 8 0 0.805795 -0.444346 0.499984 3 6 0 1.653988 -0.238055 1.552511 4 6 0 1.301414 0.408694 2.742810 5 6 0 2.252139 0.543692 3.759970 6 6 0 3.541218 0.039115 3.607332 7 6 0 3.882835 -0.611075 2.416108 8 6 0 2.950311 -0.750826 1.394649 9 1 0 3.198342 -1.251171 0.463611 10 1 0 4.884708 -1.010579 2.281364 11 1 0 4.272445 0.148625 4.402896 12 1 0 1.970458 1.048850 4.680420 13 1 0 0.302874 0.805091 2.888328 14 1 0 -1.092760 -0.158165 1.330077 15 1 0 -0.343538 1.295371 0.605004 16 1 0 -0.925250 -0.031805 -0.440534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417709 0.000000 3 C 2.390914 1.367407 0.000000 4 C 2.843443 2.450222 1.399787 0.000000 5 C 4.238643 3.700762 2.416979 1.398827 0.000000 6 C 5.054754 4.167959 2.803702 2.429137 1.392702 7 C 4.805013 3.628705 2.419235 2.794708 2.408032 8 C 3.643795 2.343780 1.402964 2.425054 2.785312 9 H 3.932434 2.525188 2.144094 3.398270 3.870764 10 H 5.753226 4.486811 3.400819 3.881657 3.395946 11 H 6.120163 5.253761 3.889798 3.413290 2.156633 12 H 4.892682 4.589349 3.397071 2.147499 1.087087 13 H 2.562113 2.741936 2.167503 1.084154 2.151215 14 H 1.098376 2.091761 2.756898 2.837114 4.193487 15 H 1.098050 2.087729 2.690591 2.839415 4.154079 16 H 1.091710 2.012779 3.266074 3.909700 5.298229 6 7 8 9 10 6 C 0.000000 7 C 1.399451 0.000000 8 C 2.422631 1.390147 0.000000 9 H 3.415462 2.165755 1.085678 0.000000 10 H 2.159864 1.086973 2.143742 2.491173 0.000000 11 H 1.086098 2.162468 3.406846 4.316375 2.493896 12 H 2.153688 3.397005 3.872368 4.957749 4.299950 13 H 3.404491 3.878742 3.414803 4.300140 4.965709 14 H 5.167065 5.112840 4.086788 4.512093 6.112420 15 H 5.067887 4.977636 3.957260 4.364606 5.955011 16 H 6.028232 5.622600 4.347972 4.394126 6.490173 11 12 13 14 15 11 H 0.000000 12 H 2.487281 0.000000 13 H 4.299112 2.460051 0.000000 14 H 6.190457 4.697338 2.302998 0.000000 15 H 6.086568 4.693012 2.423178 1.788807 0.000000 16 H 7.106856 5.981397 3.645546 1.783000 1.786879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0346450 1.5578460 1.2002359 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1247389313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771097229 A.U. after 11 cycles Convg = 0.5340D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425422 -0.000627099 0.000491270 2 8 0.000762236 0.001457296 -0.000787997 3 6 -0.000448564 -0.001789890 0.000729888 4 6 0.000170945 0.000843977 -0.000467381 5 6 -0.000023404 -0.000026663 0.000028243 6 6 0.000032928 -0.000014433 -0.000029936 7 6 0.000043700 -0.000018315 0.000054023 8 6 -0.000087173 0.000046592 -0.000035648 9 1 0.000008663 -0.000012074 0.000012451 10 1 -0.000001327 -0.000002296 0.000002383 11 1 -0.000001953 0.000001248 0.000012026 12 1 0.000005294 0.000008160 -0.000005351 13 1 -0.000108428 0.000116578 -0.000168808 14 1 0.000026753 -0.000082921 0.000048160 15 1 0.000078680 0.000067680 0.000163968 16 1 -0.000032929 0.000032158 -0.000047291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789890 RMS 0.000436981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001491585 RMS 0.000283676 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.16D-04 DEPred=-1.51D-04 R= 7.70D-01 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.5601D-01 5.3124D-01 Trust test= 7.70D-01 RLast= 1.77D-01 DXMaxT set to 1.56D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00824 0.01745 0.01843 0.01951 0.02236 Eigenvalues --- 0.02311 0.02468 0.02590 0.02725 0.03020 Eigenvalues --- 0.10043 0.10749 0.13106 0.14134 0.14173 Eigenvalues --- 0.15350 0.15907 0.16016 0.18712 0.19051 Eigenvalues --- 0.20841 0.21005 0.21949 0.23888 0.30862 Eigenvalues --- 0.32553 0.33415 0.34031 0.34535 0.35211 Eigenvalues --- 0.35287 0.35359 0.35568 0.35980 0.39147 Eigenvalues --- 0.41647 0.42585 0.46209 0.46755 0.48098 Eigenvalues --- 0.501271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.75675381D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.14830 Iteration 1 RMS(Cart)= 0.00634444 RMS(Int)= 0.00003769 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67908 0.00003 0.00060 -0.00015 0.00045 2.67954 R2 2.07563 0.00005 0.00043 -0.00032 0.00011 2.07574 R3 2.07501 0.00008 0.00031 -0.00033 -0.00002 2.07499 R4 2.06303 0.00005 0.00019 -0.00009 0.00009 2.06313 R5 2.58403 -0.00028 0.00028 -0.00061 -0.00033 2.58370 R6 2.64521 -0.00016 0.00002 -0.00002 0.00000 2.64522 R7 2.65122 -0.00008 -0.00025 0.00006 -0.00020 2.65102 R8 2.64340 0.00000 -0.00014 0.00006 -0.00008 2.64332 R9 2.04875 0.00012 0.00015 0.00005 0.00020 2.04895 R10 2.63183 0.00007 0.00022 -0.00011 0.00011 2.63193 R11 2.05430 0.00000 0.00001 -0.00001 -0.00001 2.05429 R12 2.64458 0.00004 -0.00008 0.00014 0.00006 2.64464 R13 2.05243 0.00001 0.00002 -0.00001 0.00002 2.05244 R14 2.62700 0.00008 0.00021 -0.00007 0.00014 2.62714 R15 2.05408 0.00000 0.00001 -0.00003 -0.00001 2.05407 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05164 A1 1.95217 -0.00016 0.00012 -0.00142 -0.00130 1.95087 A2 1.94671 -0.00010 -0.00021 -0.00009 -0.00030 1.94641 A3 1.84882 0.00013 0.00008 0.00068 0.00076 1.84957 A4 1.90345 0.00001 -0.00003 -0.00004 -0.00008 1.90337 A5 1.90243 0.00004 -0.00035 0.00079 0.00044 1.90287 A6 1.90896 0.00010 0.00040 0.00015 0.00055 1.90951 A7 2.06433 -0.00093 -0.00091 -0.00132 -0.00222 2.06211 A8 2.17487 -0.00064 -0.00105 -0.00075 -0.00179 2.17307 A9 2.01683 0.00047 0.00077 0.00065 0.00144 2.01827 A10 2.09126 0.00017 0.00031 0.00002 0.00034 2.09160 A11 2.08487 -0.00004 -0.00004 0.00009 0.00004 2.08491 A12 2.11187 -0.00013 -0.00044 -0.00053 -0.00097 2.11090 A13 2.08645 0.00017 0.00048 0.00045 0.00093 2.08738 A14 2.11114 -0.00004 -0.00020 -0.00006 -0.00026 2.11088 A15 2.07650 0.00002 0.00013 0.00012 0.00025 2.07675 A16 2.09554 0.00002 0.00007 -0.00006 0.00001 2.09555 A17 2.08009 0.00002 0.00020 -0.00007 0.00014 2.08023 A18 2.10175 -0.00002 -0.00001 -0.00008 -0.00009 2.10166 A19 2.10134 0.00000 -0.00020 0.00014 -0.00006 2.10129 A20 2.10414 -0.00002 -0.00007 0.00018 0.00010 2.10424 A21 2.09587 0.00001 0.00000 -0.00014 -0.00014 2.09572 A22 2.08318 0.00001 0.00007 -0.00003 0.00004 2.08322 A23 2.09486 -0.00010 -0.00020 -0.00016 -0.00037 2.09449 A24 2.06693 0.00007 0.00017 0.00018 0.00035 2.06728 A25 2.12140 0.00003 0.00003 -0.00002 0.00001 2.12142 D1 -1.14633 -0.00007 -0.01469 0.00021 -0.01448 -1.16081 D2 0.99076 -0.00024 -0.01480 -0.00093 -0.01573 0.97503 D3 3.06627 -0.00010 -0.01438 -0.00039 -0.01477 3.05150 D4 0.17453 -0.00149 0.00000 0.00000 0.00000 0.17453 D5 -2.99002 -0.00106 0.00293 -0.00355 -0.00061 -2.99063 D6 3.12500 0.00024 0.00259 -0.00335 -0.00075 3.12425 D7 -0.01527 0.00020 0.00270 -0.00492 -0.00221 -0.01749 D8 0.00728 -0.00021 -0.00046 0.00033 -0.00013 0.00715 D9 -3.13299 -0.00025 -0.00036 -0.00124 -0.00160 -3.13458 D10 -3.12474 -0.00018 -0.00157 0.00220 0.00064 -3.12410 D11 0.01817 -0.00023 -0.00265 0.00324 0.00060 0.01877 D12 -0.00493 0.00021 0.00121 -0.00117 0.00003 -0.00489 D13 3.13798 0.00017 0.00014 -0.00014 0.00000 3.13798 D14 -0.00489 0.00009 0.00004 -0.00005 -0.00001 -0.00490 D15 3.13974 0.00004 0.00032 -0.00066 -0.00034 3.13940 D16 3.13540 0.00012 -0.00007 0.00150 0.00144 3.13683 D17 -0.00316 0.00007 0.00022 0.00088 0.00110 -0.00205 D18 0.00008 0.00004 -0.00035 0.00060 0.00024 0.00032 D19 -3.14135 -0.00002 0.00120 -0.00146 -0.00027 3.14157 D20 3.13860 0.00009 -0.00064 0.00122 0.00058 3.13918 D21 -0.00283 0.00003 0.00091 -0.00084 0.00007 -0.00276 D22 0.00235 -0.00005 0.00111 -0.00144 -0.00034 0.00201 D23 -3.14149 -0.00007 0.00033 -0.00069 -0.00036 3.14134 D24 -3.13941 0.00002 -0.00045 0.00062 0.00017 -3.13924 D25 -0.00006 -0.00001 -0.00122 0.00137 0.00015 0.00008 D26 0.00007 -0.00008 -0.00154 0.00174 0.00020 0.00028 D27 3.14031 -0.00004 -0.00043 0.00067 0.00024 3.14055 D28 -3.13929 -0.00006 -0.00076 0.00099 0.00022 -3.13907 D29 0.00094 -0.00001 0.00034 -0.00008 0.00026 0.00121 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.034671 0.001800 NO RMS Displacement 0.006344 0.001200 NO Predicted change in Energy=-5.759242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453263 0.206031 0.517769 2 8 0 0.805340 -0.446786 0.499654 3 6 0 1.654684 -0.239504 1.550834 4 6 0 1.301352 0.409193 2.739849 5 6 0 2.251248 0.545533 3.757546 6 6 0 3.540283 0.040230 3.606424 7 6 0 3.882645 -0.611654 2.416304 8 6 0 2.950824 -0.752858 1.394302 9 1 0 3.199457 -1.254728 0.464244 10 1 0 4.884622 -1.011326 2.282903 11 1 0 4.271093 0.150922 4.402220 12 1 0 1.969291 1.052446 4.676941 13 1 0 0.302836 0.806984 2.882488 14 1 0 -1.095125 -0.168778 1.326528 15 1 0 -0.341620 1.293264 0.623352 16 1 0 -0.922247 -0.018969 -0.442110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417949 0.000000 3 C 2.389386 1.367234 0.000000 4 C 2.838589 2.448918 1.399788 0.000000 5 C 4.233886 3.699893 2.416971 1.398785 0.000000 6 C 5.051305 4.167627 2.803424 2.428971 1.392760 7 C 4.803451 3.629123 2.418955 2.794616 2.408208 8 C 3.643568 2.344606 1.402859 2.425205 2.785705 9 H 3.934342 2.527018 2.144220 3.398502 3.871160 10 H 5.752449 4.487674 3.400608 3.881559 3.396033 11 H 6.116496 5.253448 3.889528 3.413142 2.156640 12 H 4.887115 4.588268 3.397154 2.147613 1.087082 13 H 2.554354 2.739041 2.167010 1.084259 2.151834 14 H 1.098435 2.091118 2.759849 2.841589 4.197416 15 H 1.098038 2.087724 2.682319 2.821436 4.135848 16 H 1.091760 2.013580 3.265124 3.905455 5.294039 6 7 8 9 10 6 C 0.000000 7 C 1.399482 0.000000 8 C 2.422795 1.390222 0.000000 9 H 3.415608 2.165832 1.085679 0.000000 10 H 2.159798 1.086965 2.143826 2.491294 0.000000 11 H 1.086106 2.162469 3.406978 4.316469 2.493740 12 H 2.153742 3.397150 3.872758 4.958143 4.299968 13 H 3.404858 3.878774 3.414622 4.299881 4.965734 14 H 5.169973 5.114875 4.088453 4.512899 6.114075 15 H 5.053512 4.968682 3.952363 4.365410 5.948013 16 H 6.025637 5.622170 4.348756 4.397388 6.490778 11 12 13 14 15 11 H 0.000000 12 H 2.487270 0.000000 13 H 4.299658 2.461176 0.000000 14 H 6.193415 4.701841 2.308121 0.000000 15 H 6.071401 4.672247 2.399060 1.788797 0.000000 16 H 7.104025 5.976086 3.638129 1.783370 1.787259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0321664 1.5593673 1.2009857 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1736509387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 205 IAlg= 4 N= 136 NDim= 136 NE2= 245306 trying DSYEV. SCF Done: E(RB3LYP) = -346.771103387 A.U. after 9 cycles Convg = 0.6923D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391451 -0.000746134 0.000439695 2 8 0.000720002 0.001653110 -0.000979776 3 6 -0.000569290 -0.001861341 0.000922871 4 6 0.000236216 0.000921539 -0.000411687 5 6 -0.000001595 -0.000005011 -0.000001183 6 6 0.000030953 0.000003412 -0.000047278 7 6 0.000017299 -0.000004911 0.000065304 8 6 -0.000061284 0.000028202 -0.000032949 9 1 0.000001940 -0.000011681 0.000010370 10 1 -0.000001206 -0.000011253 -0.000005121 11 1 -0.000005752 -0.000013376 0.000010749 12 1 -0.000000894 0.000001368 -0.000000621 13 1 0.000014051 0.000017531 -0.000006586 14 1 -0.000011033 -0.000006834 0.000027308 15 1 0.000015452 0.000034588 0.000017937 16 1 0.000006593 0.000000790 -0.000009032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861341 RMS 0.000475369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001369731 RMS 0.000213453 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -6.16D-06 DEPred=-5.76D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 2.65D-02 DXNew= 2.6238D-01 7.9639D-02 Trust test= 1.07D+00 RLast= 2.65D-02 DXMaxT set to 1.56D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00790 0.01754 0.01846 0.01946 0.02236 Eigenvalues --- 0.02314 0.02474 0.02594 0.02736 0.03016 Eigenvalues --- 0.10031 0.10742 0.13112 0.14142 0.14176 Eigenvalues --- 0.15342 0.15906 0.16016 0.18718 0.19051 Eigenvalues --- 0.20870 0.21006 0.21949 0.23889 0.30015 Eigenvalues --- 0.32467 0.33372 0.34058 0.34564 0.35211 Eigenvalues --- 0.35287 0.35394 0.35582 0.35876 0.39208 Eigenvalues --- 0.41618 0.42604 0.46249 0.46750 0.48114 Eigenvalues --- 0.502411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.37980318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00020 -0.01428 0.01408 Iteration 1 RMS(Cart)= 0.00051881 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67954 0.00001 0.00006 0.00000 0.00006 2.67959 R2 2.07574 0.00003 0.00004 0.00007 0.00011 2.07585 R3 2.07499 0.00003 0.00003 0.00005 0.00008 2.07507 R4 2.06313 0.00001 0.00002 0.00000 0.00002 2.06315 R5 2.58370 0.00004 0.00003 0.00010 0.00013 2.58382 R6 2.64522 0.00000 0.00000 0.00004 0.00004 2.64526 R7 2.65102 -0.00003 -0.00002 -0.00007 -0.00010 2.65092 R8 2.64332 0.00000 -0.00001 0.00001 0.00000 2.64332 R9 2.04895 -0.00001 0.00001 -0.00004 -0.00003 2.04892 R10 2.63193 0.00002 0.00002 0.00003 0.00005 2.63198 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64464 -0.00003 -0.00001 -0.00007 -0.00008 2.64456 R13 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R14 2.62714 0.00004 0.00002 0.00008 0.00010 2.62724 R15 2.05407 0.00000 0.00000 0.00001 0.00001 2.05407 R16 2.05164 0.00000 0.00000 -0.00001 -0.00001 2.05162 A1 1.95087 -0.00002 0.00001 -0.00012 -0.00011 1.95076 A2 1.94641 -0.00001 -0.00002 -0.00002 -0.00004 1.94637 A3 1.84957 -0.00001 0.00001 -0.00004 -0.00003 1.84954 A4 1.90337 0.00000 0.00000 -0.00001 -0.00001 1.90336 A5 1.90287 0.00001 -0.00003 0.00010 0.00007 1.90294 A6 1.90951 0.00002 0.00004 0.00009 0.00013 1.90964 A7 2.06211 -0.00007 -0.00009 -0.00010 -0.00018 2.06192 A8 2.17307 -0.00004 -0.00010 -0.00003 -0.00013 2.17294 A9 2.01827 0.00003 0.00007 0.00001 0.00009 2.01836 A10 2.09160 0.00002 0.00003 0.00002 0.00005 2.09165 A11 2.08491 -0.00002 0.00000 -0.00006 -0.00007 2.08484 A12 2.11090 0.00001 -0.00004 0.00010 0.00006 2.11095 A13 2.08738 0.00001 0.00005 -0.00003 0.00001 2.08739 A14 2.11088 0.00001 -0.00002 0.00005 0.00003 2.11091 A15 2.07675 -0.00001 0.00001 -0.00003 -0.00002 2.07673 A16 2.09555 0.00000 0.00001 -0.00002 -0.00001 2.09554 A17 2.08023 0.00000 0.00002 -0.00001 0.00001 2.08024 A18 2.10166 -0.00001 0.00000 -0.00005 -0.00005 2.10162 A19 2.10129 0.00000 -0.00002 0.00006 0.00004 2.10133 A20 2.10424 -0.00001 -0.00001 -0.00002 -0.00003 2.10421 A21 2.09572 0.00001 0.00000 0.00006 0.00006 2.09578 A22 2.08322 0.00000 0.00001 -0.00004 -0.00003 2.08319 A23 2.09449 0.00000 -0.00002 0.00003 0.00001 2.09450 A24 2.06728 0.00001 0.00002 0.00004 0.00006 2.06734 A25 2.12142 -0.00001 0.00000 -0.00007 -0.00007 2.12135 D1 -1.16081 0.00000 -0.00140 0.00034 -0.00105 -1.16186 D2 0.97503 -0.00002 -0.00141 0.00023 -0.00118 0.97385 D3 3.05150 -0.00001 -0.00137 0.00031 -0.00106 3.05044 D4 0.17453 -0.00137 0.00000 0.00000 0.00000 0.17453 D5 -2.99063 -0.00094 0.00028 0.00002 0.00029 -2.99033 D6 3.12425 0.00025 0.00025 0.00015 0.00039 3.12465 D7 -0.01749 0.00026 0.00026 -0.00020 0.00005 -0.01743 D8 0.00715 -0.00020 -0.00004 0.00013 0.00009 0.00724 D9 -3.13458 -0.00018 -0.00003 -0.00022 -0.00025 -3.13484 D10 -3.12410 -0.00021 -0.00015 -0.00011 -0.00025 -3.12435 D11 0.01877 -0.00024 -0.00025 -0.00019 -0.00044 0.01833 D12 -0.00489 0.00020 0.00011 -0.00009 0.00002 -0.00487 D13 3.13798 0.00016 0.00001 -0.00018 -0.00016 3.13781 D14 -0.00490 0.00008 0.00000 -0.00001 0.00000 -0.00490 D15 3.13940 0.00005 0.00003 -0.00009 -0.00006 3.13934 D16 3.13683 0.00007 -0.00001 0.00034 0.00033 3.13717 D17 -0.00205 0.00004 0.00002 0.00025 0.00027 -0.00178 D18 0.00032 0.00003 -0.00003 -0.00016 -0.00019 0.00013 D19 3.14157 -0.00001 0.00011 0.00011 0.00022 -3.14139 D20 3.13918 0.00007 -0.00006 -0.00007 -0.00013 3.13905 D21 -0.00276 0.00002 0.00009 0.00020 0.00028 -0.00247 D22 0.00201 -0.00003 0.00010 0.00020 0.00031 0.00232 D23 3.14134 -0.00006 0.00003 0.00009 0.00012 3.14146 D24 -3.13924 0.00001 -0.00004 -0.00007 -0.00011 -3.13935 D25 0.00008 -0.00002 -0.00012 -0.00018 -0.00030 -0.00021 D26 0.00028 -0.00008 -0.00015 -0.00008 -0.00022 0.00005 D27 3.14055 -0.00005 -0.00004 0.00001 -0.00003 3.14052 D28 -3.13907 -0.00005 -0.00007 0.00003 -0.00004 -3.13911 D29 0.00121 -0.00002 0.00003 0.00012 0.00016 0.00136 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-5.995599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453214 0.206106 0.517894 2 8 0 0.805243 -0.447052 0.499606 3 6 0 1.654636 -0.239873 1.550853 4 6 0 1.301211 0.408959 2.739791 5 6 0 2.251184 0.545627 3.757369 6 6 0 3.540331 0.040544 3.606229 7 6 0 3.882665 -0.611649 2.416321 8 6 0 2.950782 -0.753074 1.394335 9 1 0 3.199444 -1.255181 0.464419 10 1 0 4.884667 -1.011266 2.282906 11 1 0 4.271085 0.151350 4.402067 12 1 0 1.969221 1.052681 4.676687 13 1 0 0.302739 0.806852 2.882334 14 1 0 -1.095426 -0.169410 1.326127 15 1 0 -0.341269 1.293229 0.624707 16 1 0 -0.921879 -0.017845 -0.442397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417979 0.000000 3 C 2.389338 1.367301 0.000000 4 C 2.838306 2.448911 1.399809 0.000000 5 C 4.233585 3.699889 2.416939 1.398782 0.000000 6 C 5.051101 4.167681 2.803399 2.429013 1.392786 7 C 4.803394 3.629245 2.418959 2.794670 2.408201 8 C 3.643538 2.344681 1.402807 2.425213 2.785677 9 H 3.934480 2.527154 2.144206 3.398524 3.871127 10 H 5.752412 4.487783 3.400595 3.881616 3.396056 11 H 6.116273 5.253508 3.889509 3.413163 2.156639 12 H 4.886761 4.588251 3.397130 2.147599 1.087084 13 H 2.554003 2.739010 2.167049 1.084243 2.151828 14 H 1.098494 2.091115 2.760129 2.841975 4.197858 15 H 1.098078 2.087754 2.681750 2.820151 4.134403 16 H 1.091769 2.013589 3.265084 3.905203 5.293757 6 7 8 9 10 6 C 0.000000 7 C 1.399439 0.000000 8 C 2.422782 1.390275 0.000000 9 H 3.415563 2.165836 1.085673 0.000000 10 H 2.159798 1.086969 2.143860 2.491258 0.000000 11 H 1.086111 2.162458 3.406998 4.316458 2.493792 12 H 2.153761 3.397133 3.872731 4.958112 4.299987 13 H 3.404887 3.878812 3.414622 4.299906 4.965776 14 H 5.170415 5.115221 4.088657 4.513020 6.114382 15 H 5.052278 4.967903 3.951871 4.365401 5.947329 16 H 6.025454 5.622145 4.348753 4.397570 6.490774 11 12 13 14 15 11 H 0.000000 12 H 2.487246 0.000000 13 H 4.299657 2.461158 0.000000 14 H 6.193847 4.702321 2.308621 0.000000 15 H 6.070103 4.670628 2.397538 1.788870 0.000000 16 H 7.103826 5.975743 3.637808 1.783471 1.787382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0319526 1.5594348 1.2010214 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1739904662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771103447 A.U. after 7 cycles Convg = 0.4414D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389475 -0.000756951 0.000463012 2 8 0.000741636 0.001665304 -0.000940365 3 6 -0.000629510 -0.001828401 0.000889697 4 6 0.000281574 0.000922762 -0.000413596 5 6 0.000000359 -0.000000027 -0.000001739 6 6 0.000005034 -0.000010318 -0.000007321 7 6 0.000002205 -0.000001978 0.000013834 8 6 -0.000020123 -0.000001646 -0.000004786 9 1 0.000000155 -0.000006702 0.000002756 10 1 -0.000004410 -0.000010122 -0.000001899 11 1 -0.000003343 -0.000006455 0.000003047 12 1 0.000001576 0.000000974 -0.000000378 13 1 0.000004773 0.000007549 -0.000000967 14 1 0.000002394 0.000011585 -0.000002264 15 1 0.000004310 0.000006449 0.000000269 16 1 0.000002846 0.000007975 0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828401 RMS 0.000473919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001358199 RMS 0.000211097 Search for a local minimum. Step number 6 out of a maximum of 80 on scan point 18 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -6.01D-08 DEPred=-6.00D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.25D-03 DXMaxT set to 1.56D-01 ITU= 0 1 1 0 -1 0 Eigenvalues --- 0.00830 0.01753 0.01832 0.01932 0.02214 Eigenvalues --- 0.02313 0.02510 0.02590 0.02778 0.03036 Eigenvalues --- 0.10014 0.10746 0.13140 0.13850 0.14201 Eigenvalues --- 0.15362 0.15896 0.16018 0.18679 0.19041 Eigenvalues --- 0.20556 0.21013 0.21928 0.23889 0.28582 Eigenvalues --- 0.32595 0.33547 0.34045 0.34591 0.35211 Eigenvalues --- 0.35284 0.35408 0.35593 0.35905 0.39039 Eigenvalues --- 0.41422 0.42592 0.46247 0.46760 0.48162 Eigenvalues --- 0.504701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.98035866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15668 -0.14620 -0.00737 -0.00311 Iteration 1 RMS(Cart)= 0.00004433 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67959 0.00000 0.00000 0.00000 0.00000 2.67960 R2 2.07585 0.00000 0.00001 -0.00002 -0.00001 2.07584 R3 2.07507 0.00000 0.00001 0.00000 0.00000 2.07507 R4 2.06315 0.00000 0.00000 -0.00001 -0.00001 2.06314 R5 2.58382 0.00001 0.00001 0.00001 0.00002 2.58385 R6 2.64526 0.00000 0.00001 0.00001 0.00001 2.64527 R7 2.65092 -0.00001 -0.00001 -0.00002 -0.00003 2.65089 R8 2.64332 0.00000 0.00000 -0.00001 -0.00001 2.64331 R9 2.04892 0.00000 -0.00001 0.00000 -0.00001 2.04892 R10 2.63198 0.00000 0.00000 0.00001 0.00001 2.63200 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64456 0.00000 -0.00001 -0.00001 -0.00002 2.64454 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05245 R14 2.62724 0.00001 0.00001 0.00001 0.00002 2.62726 R15 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05163 A1 1.95076 0.00000 -0.00003 0.00003 0.00000 1.95076 A2 1.94637 0.00000 -0.00001 0.00001 0.00000 1.94637 A3 1.84954 0.00000 0.00000 0.00000 0.00000 1.84954 A4 1.90336 0.00000 0.00000 -0.00002 -0.00002 1.90334 A5 1.90294 0.00000 0.00002 -0.00001 0.00001 1.90295 A6 1.90964 0.00000 0.00002 -0.00001 0.00001 1.90965 A7 2.06192 -0.00001 -0.00003 -0.00001 -0.00004 2.06188 A8 2.17294 -0.00001 -0.00002 -0.00001 -0.00002 2.17292 A9 2.01836 0.00000 0.00001 0.00000 0.00001 2.01836 A10 2.09165 0.00001 0.00001 0.00001 0.00002 2.09167 A11 2.08484 -0.00001 -0.00001 -0.00001 -0.00002 2.08482 A12 2.11095 0.00001 0.00001 0.00002 0.00002 2.11098 A13 2.08739 0.00000 0.00000 -0.00001 0.00000 2.08739 A14 2.11091 0.00000 0.00001 0.00000 0.00001 2.11091 A15 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A16 2.09554 0.00000 0.00000 0.00000 0.00000 2.09554 A17 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A18 2.10162 0.00000 -0.00001 -0.00002 -0.00003 2.10159 A19 2.10133 0.00000 0.00001 0.00002 0.00003 2.10135 A20 2.10421 0.00000 0.00000 0.00000 0.00000 2.10420 A21 2.09578 0.00000 0.00001 0.00003 0.00003 2.09582 A22 2.08319 0.00000 -0.00001 -0.00002 -0.00003 2.08316 A23 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A24 2.06734 0.00001 0.00001 0.00002 0.00003 2.06737 A25 2.12135 0.00000 -0.00001 -0.00002 -0.00003 2.12132 D1 -1.16186 0.00000 -0.00001 0.00001 0.00000 -1.16186 D2 0.97385 0.00000 -0.00004 0.00001 -0.00002 0.97383 D3 3.05044 0.00000 -0.00002 0.00000 -0.00001 3.05042 D4 0.17453 -0.00136 0.00000 0.00000 0.00000 0.17453 D5 -2.99033 -0.00094 -0.00002 -0.00001 -0.00003 -2.99036 D6 3.12465 0.00024 0.00000 -0.00002 -0.00002 3.12463 D7 -0.01743 0.00026 -0.00007 -0.00003 -0.00010 -0.01753 D8 0.00724 -0.00020 0.00002 -0.00001 0.00001 0.00726 D9 -3.13484 -0.00018 -0.00005 -0.00002 -0.00007 -3.13490 D10 -3.12435 -0.00020 0.00000 0.00002 0.00002 -3.12433 D11 0.01833 -0.00023 -0.00001 0.00002 0.00001 0.01834 D12 -0.00487 0.00019 -0.00002 0.00001 -0.00001 -0.00488 D13 3.13781 0.00016 -0.00003 0.00001 -0.00002 3.13779 D14 -0.00490 0.00008 0.00000 -0.00002 -0.00002 -0.00493 D15 3.13934 0.00005 -0.00002 0.00001 -0.00001 3.13932 D16 3.13717 0.00006 0.00007 -0.00001 0.00006 3.13722 D17 -0.00178 0.00003 0.00005 0.00002 0.00007 -0.00171 D18 0.00013 0.00004 -0.00002 0.00005 0.00003 0.00016 D19 -3.14139 -0.00001 0.00001 0.00003 0.00004 -3.14135 D20 3.13905 0.00007 0.00000 0.00002 0.00002 3.13906 D21 -0.00247 0.00001 0.00003 0.00000 0.00003 -0.00244 D22 0.00232 -0.00004 0.00002 -0.00005 -0.00002 0.00229 D23 3.14146 -0.00006 0.00001 -0.00003 -0.00003 3.14143 D24 -3.13935 0.00001 -0.00001 -0.00003 -0.00004 -3.13939 D25 -0.00021 -0.00001 -0.00002 -0.00002 -0.00004 -0.00025 D26 0.00005 -0.00007 0.00000 0.00002 0.00002 0.00007 D27 3.14052 -0.00004 0.00001 0.00002 0.00003 3.14055 D28 -3.13911 -0.00005 0.00001 0.00001 0.00002 -3.13909 D29 0.00136 -0.00002 0.00002 0.00001 0.00003 0.00139 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.215958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3673 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3994 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3903 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.7702 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5188 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9708 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0545 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.0306 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4146 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1395 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5005 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6433 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8429 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4525 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.9487 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.5987 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9461 -DE/DX = 0.0 ! ! A15 A(4,5,12) 118.988 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0657 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1891 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4138 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3971 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5623 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0794 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3581 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0059 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4497 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5444 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -66.5696 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 55.7978 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 174.7771 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 10.0 -DE/DX = -0.0014 ! ! D5 D(1,2,3,8) -171.3334 -DE/DX = -0.0009 ! ! D6 D(2,3,4,5) 179.0291 -DE/DX = 0.0002 ! ! D7 D(2,3,4,13) -0.9988 -DE/DX = 0.0003 ! ! D8 D(8,3,4,5) 0.4148 -DE/DX = -0.0002 ! ! D9 D(8,3,4,13) -179.613 -DE/DX = -0.0002 ! ! D10 D(2,3,8,7) -179.0121 -DE/DX = -0.0002 ! ! D11 D(2,3,8,9) 1.0504 -DE/DX = -0.0002 ! ! D12 D(4,3,8,7) -0.2789 -DE/DX = 0.0002 ! ! D13 D(4,3,8,9) 179.7835 -DE/DX = 0.0002 ! ! D14 D(3,4,5,6) -0.281 -DE/DX = 0.0001 ! ! D15 D(3,4,5,12) 179.8707 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.7464 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) -0.1019 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0074 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9883 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.854 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1417 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1327 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9922 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8716 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0121 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.003 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9387 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.8575 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) 0.0781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03886304 RMS(Int)= 0.01338636 Iteration 2 RMS(Cart)= 0.00181236 RMS(Int)= 0.01333334 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.01333334 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333334 Iteration 1 RMS(Cart)= 0.01587941 RMS(Int)= 0.00545038 Iteration 2 RMS(Cart)= 0.00649853 RMS(Int)= 0.00607235 Iteration 3 RMS(Cart)= 0.00265539 RMS(Int)= 0.00662834 Iteration 4 RMS(Cart)= 0.00108474 RMS(Int)= 0.00689270 Iteration 5 RMS(Cart)= 0.00044310 RMS(Int)= 0.00700603 Iteration 6 RMS(Cart)= 0.00018100 RMS(Int)= 0.00705317 Iteration 7 RMS(Cart)= 0.00007393 RMS(Int)= 0.00707256 Iteration 8 RMS(Cart)= 0.00003020 RMS(Int)= 0.00708050 Iteration 9 RMS(Cart)= 0.00001234 RMS(Int)= 0.00708375 Iteration 10 RMS(Cart)= 0.00000504 RMS(Int)= 0.00708507 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00708562 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00708584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465005 0.182467 0.533322 2 8 0 0.837514 -0.374080 0.460022 3 6 0 1.666627 -0.217313 1.536030 4 6 0 1.319955 0.457470 2.712524 5 6 0 2.258708 0.569430 3.743465 6 6 0 3.534081 0.025059 3.613129 7 6 0 3.875754 -0.636628 2.428336 8 6 0 2.954796 -0.754229 1.393458 9 1 0 3.204960 -1.258749 0.465253 10 1 0 4.869590 -1.060138 2.307985 11 1 0 4.256720 0.118357 4.418584 12 1 0 1.979922 1.091410 4.655379 13 1 0 0.334313 0.892107 2.836247 14 1 0 -1.081128 -0.320320 1.292028 15 1 0 -0.431970 1.258355 0.753549 16 1 0 -0.913415 0.026802 -0.450060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418335 0.000000 3 C 2.389372 1.367406 0.000000 4 C 2.830305 2.449080 1.399876 0.000000 5 C 4.227691 3.700136 2.417084 1.398796 0.000000 6 C 5.050017 4.168078 2.803653 2.429079 1.392804 7 C 4.806681 3.629614 2.419149 2.794624 2.408106 8 C 3.648599 2.344931 1.402849 2.425048 2.785524 9 H 3.943398 2.527345 2.144207 3.398365 3.870957 10 H 5.757725 4.488127 3.400771 3.881585 3.395998 11 H 6.115068 5.253921 3.889779 3.413243 2.156688 12 H 4.878032 4.588440 3.397241 2.147585 1.087093 13 H 2.538889 2.739140 2.167126 1.084300 2.151851 14 H 1.099107 2.091963 2.760489 2.896198 4.237417 15 H 1.098693 2.088681 2.682159 2.747406 4.080927 16 H 1.091946 2.013630 3.265082 3.895556 5.286063 6 7 8 9 10 6 C 0.000000 7 C 1.399394 0.000000 8 C 2.422767 1.390312 0.000000 9 H 3.415495 2.165802 1.085674 0.000000 10 H 2.159778 1.086994 2.143916 2.491204 0.000000 11 H 1.086126 2.162458 3.407022 4.316416 2.493811 12 H 2.153787 3.397059 3.872582 4.957935 4.299953 13 H 3.404972 3.878818 3.414527 4.299815 4.965790 14 H 5.177543 5.095285 4.060449 4.464836 6.081985 15 H 5.042596 4.995234 3.991260 4.432402 5.991512 16 H 6.024096 5.626851 4.355643 4.410381 6.498569 11 12 13 14 15 11 H 0.000000 12 H 2.487310 0.000000 13 H 4.299740 2.461096 0.000000 14 H 6.201646 4.761842 2.420343 0.000000 15 H 6.059364 4.590138 2.249213 1.789855 0.000000 16 H 7.102280 5.964084 3.620137 1.784234 1.788068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0338102 1.5606302 1.2004711 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1922972680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771147396 A.U. after 12 cycles Convg = 0.4888D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019859 0.000028822 -0.000106600 2 8 -0.000353159 -0.000226727 0.000503736 3 6 0.000697111 0.002683946 -0.001113423 4 6 -0.000435397 -0.000904624 0.000491759 5 6 0.000100698 -0.000103292 0.000040774 6 6 0.000022042 0.000263685 0.000009463 7 6 -0.000060612 0.000080530 -0.000180348 8 6 -0.000343637 -0.001195773 0.000414414 9 1 -0.000025205 -0.000121285 0.000043723 10 1 -0.000028918 -0.000006108 -0.000017114 11 1 -0.000046030 -0.000097019 0.000034154 12 1 0.000004261 0.000008220 -0.000015678 13 1 0.000094481 -0.000392692 0.000342355 14 1 0.000704448 0.000293203 0.000325550 15 1 -0.000392853 -0.000439009 -0.000877581 16 1 0.000082631 0.000128123 0.000104816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683946 RMS 0.000552039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001273103 RMS 0.000401295 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 19 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00830 0.01753 0.01832 0.01932 0.02215 Eigenvalues --- 0.02312 0.02511 0.02590 0.02778 0.03040 Eigenvalues --- 0.10013 0.10747 0.13139 0.13851 0.14199 Eigenvalues --- 0.15362 0.15896 0.16018 0.18680 0.19038 Eigenvalues --- 0.20538 0.21015 0.21929 0.23895 0.28563 Eigenvalues --- 0.32582 0.33547 0.34045 0.34590 0.35211 Eigenvalues --- 0.35284 0.35407 0.35592 0.35904 0.39035 Eigenvalues --- 0.41423 0.42590 0.46246 0.46759 0.48160 Eigenvalues --- 0.504731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-4.45566021D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.01176 0.98824 Iteration 1 RMS(Cart)= 0.06547121 RMS(Int)= 0.01972594 Iteration 2 RMS(Cart)= 0.00620482 RMS(Int)= 0.01933530 Iteration 3 RMS(Cart)= 0.00003367 RMS(Int)= 0.01933529 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.01933529 Iteration 1 RMS(Cart)= 0.04452500 RMS(Int)= 0.01579529 Iteration 2 RMS(Cart)= 0.01969465 RMS(Int)= 0.01748198 Iteration 3 RMS(Cart)= 0.00807589 RMS(Int)= 0.01913719 Iteration 4 RMS(Cart)= 0.00330432 RMS(Int)= 0.01993313 Iteration 5 RMS(Cart)= 0.00135152 RMS(Int)= 0.02027567 Iteration 6 RMS(Cart)= 0.00055277 RMS(Int)= 0.02041842 Iteration 7 RMS(Cart)= 0.00022608 RMS(Int)= 0.02047724 Iteration 8 RMS(Cart)= 0.00009246 RMS(Int)= 0.02050137 Iteration 9 RMS(Cart)= 0.00003782 RMS(Int)= 0.02051125 Iteration 10 RMS(Cart)= 0.00001547 RMS(Int)= 0.02051529 Iteration 11 RMS(Cart)= 0.00000633 RMS(Int)= 0.02051694 Iteration 12 RMS(Cart)= 0.00000259 RMS(Int)= 0.02051762 Iteration 13 RMS(Cart)= 0.00000106 RMS(Int)= 0.02051790 Iteration 14 RMS(Cart)= 0.00000043 RMS(Int)= 0.02051801 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68026 -0.00037 -0.00072 0.00004 0.00471 2.68497 R2 2.07701 -0.00030 -0.00126 0.00009 0.00815 2.08516 R3 2.07623 -0.00062 -0.00122 0.00007 0.00809 2.08432 R4 2.06348 -0.00015 -0.00035 0.00001 0.00238 2.06586 R5 2.58402 0.00006 -0.00032 0.00015 0.00120 2.58522 R6 2.64538 0.00021 -0.00016 0.00003 -0.00066 2.64472 R7 2.65100 0.00005 0.00002 -0.00012 -0.00052 2.65048 R8 2.64334 0.00006 -0.00002 0.00000 0.00033 2.64367 R9 2.04903 -0.00020 -0.00008 -0.00004 0.00080 2.04983 R10 2.63202 -0.00012 -0.00008 0.00006 0.00156 2.63357 R11 2.05431 -0.00001 -0.00002 0.00000 0.00013 2.05444 R12 2.64447 0.00003 0.00016 -0.00008 0.00090 2.64537 R13 2.05248 -0.00001 -0.00004 0.00001 0.00020 2.05268 R14 2.62731 -0.00015 -0.00017 0.00010 0.00036 2.62767 R15 2.05412 -0.00002 -0.00005 0.00001 0.00035 2.05447 R16 2.05163 0.00001 0.00001 -0.00001 0.00000 2.05163 A1 1.95085 -0.00065 0.00002 -0.00012 0.00051 1.95136 A2 1.94657 0.00063 -0.00016 -0.00001 0.00152 1.94810 A3 1.84901 0.00001 0.00055 -0.00004 -0.00371 1.84530 A4 1.90334 0.00007 0.00003 -0.00002 -0.00002 1.90332 A5 1.90313 0.00048 -0.00026 0.00011 0.00138 1.90451 A6 1.90971 -0.00054 -0.00019 0.00009 0.00026 1.90997 A7 2.06142 0.00127 0.00068 -0.00018 -0.00317 2.05824 A8 2.17297 0.00089 0.00010 -0.00015 -0.00234 2.17063 A9 2.01853 -0.00077 -0.00025 0.00002 -0.00203 2.01650 A10 2.09128 -0.00009 0.00032 0.00012 0.00449 2.09577 A11 2.08495 -0.00004 -0.00004 -0.00012 -0.00290 2.08204 A12 2.11090 0.00023 -0.00001 0.00011 0.00116 2.11206 A13 2.08733 -0.00019 0.00004 0.00001 0.00112 2.08845 A14 2.11096 0.00006 -0.00009 0.00004 0.00016 2.11112 A15 2.07668 -0.00004 0.00008 -0.00003 -0.00145 2.07523 A16 2.09555 -0.00002 0.00001 -0.00001 0.00100 2.09654 A17 2.08014 -0.00003 0.00009 0.00003 0.00088 2.08103 A18 2.10165 0.00001 0.00001 -0.00007 0.00037 2.10202 A19 2.10137 0.00002 -0.00008 0.00005 -0.00142 2.09995 A20 2.10420 0.00005 0.00004 -0.00004 -0.00053 2.10367 A21 2.09578 0.00000 -0.00006 0.00008 -0.00037 2.09541 A22 2.08320 -0.00005 0.00002 -0.00004 0.00069 2.08389 A23 2.09467 0.00006 -0.00018 -0.00003 -0.00215 2.09252 A24 2.06728 -0.00001 0.00000 0.00009 0.00156 2.06884 A25 2.12123 -0.00005 0.00018 -0.00006 0.00018 2.12141 D1 -1.16194 0.00088 0.00112 0.00011 0.00065 -1.16130 D2 0.97395 0.00095 0.00107 -0.00002 0.00210 0.97605 D3 3.05040 0.00065 0.00108 0.00007 0.00097 3.05137 D4 0.00000 0.00107 0.17248 0.00000 0.00000 0.00000 D5 -3.11090 0.00002 0.11886 -0.00010 -0.05636 3.11593 D6 -3.12773 -0.00048 6.17844 0.00022 -0.03407 3.12138 D7 0.01616 -0.00038 -0.03325 -0.00019 0.00190 0.01806 D8 -0.01803 0.00059 0.02489 0.00031 0.02458 0.00655 D9 3.12586 0.00070 -6.18680 -0.00009 0.06055 -3.09677 D10 3.13261 0.00037 -6.18310 -0.00014 0.04458 -3.10600 D11 -0.01173 0.00049 0.03014 -0.00029 0.01689 0.00516 D12 0.02017 -0.00065 -0.02476 -0.00022 -0.00906 0.01111 D13 -3.12417 -0.00052 6.18848 -0.00038 -0.03675 3.12227 D14 0.00544 -0.00017 -0.01022 -0.00008 -0.02078 -0.01534 D15 -3.13714 -0.00010 6.20270 -0.00013 0.00599 -3.13115 D16 -3.13843 -0.00027 6.20144 0.00031 -0.05626 3.08850 D17 0.00218 -0.00020 -0.00418 0.00027 -0.02949 -0.02731 D18 0.00511 -0.00019 -0.00474 -0.00023 0.00123 0.00635 D19 3.14001 0.00006 -6.20773 0.00027 0.02895 -3.11422 D20 -3.13548 -0.00027 6.20085 -0.00019 -0.02586 3.12184 D21 -0.00058 -0.00001 -0.00215 0.00031 0.00186 0.00127 D22 -0.00303 0.00014 0.00498 0.00032 0.01466 0.01162 D23 3.13324 0.00024 0.00801 0.00020 -0.00244 3.13080 D24 -3.13793 -0.00012 -0.00129 -0.00018 -0.01303 3.13222 D25 -0.00166 -0.00002 0.00173 -0.00030 -0.03013 -0.03179 D26 -0.00959 0.00028 0.00975 -0.00010 -0.01072 -0.02032 D27 3.13483 0.00014 0.00565 0.00006 0.01782 -3.13053 D28 3.13729 0.00018 -6.20252 0.00003 0.00627 -3.13963 D29 -0.00148 0.00005 0.00265 0.00019 0.03481 0.03334 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.083539 0.001800 NO RMS Displacement 0.024928 0.001200 NO Predicted change in Energy=-1.659620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467986 0.172899 0.540538 2 8 0 0.849867 -0.349995 0.447850 3 6 0 1.686003 -0.173106 1.516084 4 6 0 1.330424 0.489414 2.696465 5 6 0 2.263928 0.588267 3.733731 6 6 0 3.531609 0.021889 3.613738 7 6 0 3.872186 -0.647800 2.432568 8 6 0 2.963528 -0.736706 1.383791 9 1 0 3.206565 -1.260702 0.464523 10 1 0 4.860872 -1.085905 2.320665 11 1 0 4.240961 0.081758 4.434188 12 1 0 1.977712 1.095690 4.651623 13 1 0 0.333356 0.894783 2.831215 14 1 0 -1.063219 -0.349765 1.308687 15 1 0 -0.461807 1.253156 0.763163 16 1 0 -0.922578 0.006124 -0.439580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420825 0.000000 3 C 2.389786 1.368041 0.000000 4 C 2.825329 2.447818 1.399524 0.000000 5 C 4.222839 3.698232 2.414880 1.398972 0.000000 6 C 5.046198 4.165679 2.800792 2.430058 1.393627 7 C 4.805249 3.627975 2.417576 2.797043 2.409851 8 C 3.648800 2.343734 1.402575 2.427655 2.786972 9 H 3.945036 2.526596 2.144937 3.400643 3.872334 10 H 5.757618 4.487445 3.400052 3.884189 3.397607 11 H 6.110892 5.251363 3.886913 3.414248 2.157742 12 H 4.871756 4.586256 3.395076 2.146903 1.087163 13 H 2.531890 2.738007 2.167858 1.084724 2.153043 14 H 1.103419 2.097841 2.762687 2.891311 4.222636 15 H 1.102976 2.095234 2.685926 2.744641 4.086072 16 H 1.093206 2.013930 3.265186 3.891577 5.282920 6 7 8 9 10 6 C 0.000000 7 C 1.399870 0.000000 8 C 2.422983 1.390503 0.000000 9 H 3.415881 2.166080 1.085676 0.000000 10 H 2.160136 1.087179 2.144665 2.492499 0.000000 11 H 1.086234 2.162113 3.406852 4.316296 2.492931 12 H 2.155191 3.398970 3.874046 4.959281 4.301783 13 H 3.406333 3.880953 3.416810 4.301473 4.968117 14 H 5.154011 5.070518 4.045992 4.446737 6.054821 15 H 5.058573 5.018371 4.009694 4.457086 6.018965 16 H 6.022409 5.627310 4.356408 4.412717 6.500752 11 12 13 14 15 11 H 0.000000 12 H 2.489504 0.000000 13 H 4.301152 2.461332 0.000000 14 H 6.171652 4.744663 2.411931 0.000000 15 H 6.079854 4.593056 2.244449 1.796844 0.000000 16 H 7.100808 5.959797 3.614579 1.789658 1.792760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0226069 1.5627836 1.2012702 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1353093269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770976389 A.U. after 11 cycles Convg = 0.6078D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215019 0.000776870 0.000392522 2 8 -0.001588666 0.002087933 0.000617606 3 6 -0.001962287 -0.002274011 -0.000195702 4 6 0.000390225 -0.000942005 0.000830171 5 6 -0.000047644 -0.001364376 0.000568192 6 6 -0.000574442 -0.000325044 0.000198708 7 6 0.000667344 0.002444990 -0.000947892 8 6 0.000040937 -0.000877578 0.001121248 9 1 0.000090764 0.000562037 -0.000237405 10 1 -0.000424538 -0.000653579 0.000296915 11 1 0.000125108 0.000702323 -0.000276534 12 1 0.000310183 0.000203619 -0.000071104 13 1 0.001046544 0.000938488 -0.000332488 14 1 0.002334315 0.001536734 -0.001578114 15 1 -0.000329691 -0.003192918 -0.001426680 16 1 0.000136866 0.000376515 0.001040556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192918 RMS 0.001105327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003423246 RMS 0.000880874 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 19 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.71D-04 DEPred=-1.66D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.47D-01 DXMaxT set to 7.80D-02 ITU= -1 0 Eigenvalues --- 0.00830 0.01749 0.01817 0.01927 0.02216 Eigenvalues --- 0.02314 0.02523 0.02649 0.02788 0.03033 Eigenvalues --- 0.10009 0.10754 0.13135 0.13845 0.14197 Eigenvalues --- 0.15344 0.15888 0.16013 0.18724 0.19028 Eigenvalues --- 0.20589 0.20982 0.21934 0.23890 0.28635 Eigenvalues --- 0.32595 0.33504 0.34015 0.34589 0.35211 Eigenvalues --- 0.35280 0.35400 0.35584 0.35903 0.39022 Eigenvalues --- 0.41410 0.42602 0.46266 0.46761 0.48155 Eigenvalues --- 0.505701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47716554D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.23251 0.76749 Iteration 1 RMS(Cart)= 0.03930761 RMS(Int)= 0.00139387 Iteration 2 RMS(Cart)= 0.00150214 RMS(Int)= 0.00005763 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00005762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005762 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68497 -0.00208 -0.00361 -0.00274 -0.00636 2.67861 R2 2.08516 -0.00308 -0.00625 -0.00284 -0.00910 2.07606 R3 2.08432 -0.00342 -0.00621 -0.00249 -0.00870 2.07562 R4 2.06586 -0.00105 -0.00183 -0.00092 -0.00275 2.06311 R5 2.58522 0.00034 -0.00092 -0.00143 -0.00235 2.58287 R6 2.64472 0.00050 0.00051 -0.00035 0.00014 2.64486 R7 2.65048 0.00016 0.00040 0.00176 0.00213 2.65261 R8 2.64367 0.00010 -0.00025 0.00061 0.00036 2.64403 R9 2.04983 -0.00065 -0.00061 -0.00047 -0.00108 2.04875 R10 2.63357 -0.00100 -0.00119 -0.00111 -0.00228 2.63129 R11 2.05444 -0.00005 -0.00010 -0.00007 -0.00017 2.05427 R12 2.64537 -0.00041 -0.00069 0.00082 0.00015 2.64552 R13 2.05268 -0.00009 -0.00016 -0.00007 -0.00023 2.05246 R14 2.62767 -0.00018 -0.00028 -0.00124 -0.00152 2.62615 R15 2.05447 -0.00015 -0.00027 -0.00003 -0.00030 2.05417 R16 2.05163 -0.00005 0.00000 0.00003 0.00002 2.05165 A1 1.95136 -0.00101 -0.00039 -0.00197 -0.00236 1.94900 A2 1.94810 0.00047 -0.00117 0.00187 0.00070 1.94880 A3 1.84530 0.00065 0.00285 0.00003 0.00288 1.84818 A4 1.90332 0.00014 0.00001 0.00088 0.00090 1.90422 A5 1.90451 0.00038 -0.00106 0.00262 0.00156 1.90608 A6 1.90997 -0.00062 -0.00020 -0.00351 -0.00370 1.90626 A7 2.05824 0.00246 0.00244 0.00394 0.00637 2.06462 A8 2.17063 0.00176 0.00180 0.00404 0.00612 2.17675 A9 2.01650 -0.00053 0.00156 -0.00262 -0.00078 2.01572 A10 2.09577 -0.00121 -0.00345 -0.00180 -0.00506 2.09071 A11 2.08204 0.00056 0.00223 0.00091 0.00308 2.08512 A12 2.11206 -0.00002 -0.00089 0.00089 -0.00002 2.11204 A13 2.08845 -0.00052 -0.00086 -0.00156 -0.00243 2.08602 A14 2.11112 0.00010 -0.00012 0.00036 0.00023 2.11135 A15 2.07523 0.00017 0.00111 -0.00017 0.00091 2.07615 A16 2.09654 -0.00025 -0.00077 -0.00006 -0.00086 2.09569 A17 2.08103 -0.00017 -0.00068 -0.00061 -0.00123 2.07979 A18 2.10202 -0.00005 -0.00028 0.00092 0.00065 2.10267 A19 2.09995 0.00023 0.00109 -0.00033 0.00078 2.10072 A20 2.10367 0.00024 0.00040 0.00026 0.00063 2.10430 A21 2.09541 -0.00008 0.00028 -0.00089 -0.00063 2.09478 A22 2.08389 -0.00014 -0.00053 0.00078 0.00022 2.08411 A23 2.09252 0.00050 0.00165 0.00102 0.00257 2.09509 A24 2.06884 -0.00037 -0.00120 -0.00151 -0.00274 2.06610 A25 2.12141 -0.00011 -0.00013 0.00074 0.00059 2.12199 D1 -1.16130 0.00103 -0.00050 0.09781 0.09732 -1.06398 D2 0.97605 0.00082 -0.00161 0.09889 0.09728 1.07333 D3 3.05137 0.00072 -0.00075 0.09570 0.09495 -3.13686 D4 0.00000 0.00056 0.00000 0.00000 0.00000 0.00000 D5 3.11593 0.00138 0.04325 -0.01709 0.02614 -3.14112 D6 3.12138 0.00068 0.02615 -0.00551 0.02070 -3.14111 D7 0.01806 0.00004 -0.00146 -0.01270 -0.01414 0.00391 D8 0.00655 -0.00018 -0.01886 0.01232 -0.00655 -0.00001 D9 -3.09677 -0.00082 -0.04647 0.00513 -0.04139 -3.13817 D10 -3.10600 -0.00115 -0.03421 -0.00179 -0.03596 3.14122 D11 0.00516 -0.00037 -0.01296 0.00742 -0.00553 -0.00037 D12 0.01111 -0.00032 0.00695 -0.01800 -0.01104 0.00007 D13 3.12227 0.00046 0.02820 -0.00879 0.01940 -3.14152 D14 -0.01534 0.00047 0.01595 0.00015 0.01609 0.00075 D15 -3.13115 -0.00029 -0.00459 -0.00583 -0.01043 -3.14158 D16 3.08850 0.00111 0.04318 0.00730 0.05046 3.13896 D17 -0.02731 0.00036 0.02263 0.00132 0.02394 -0.00337 D18 0.00635 -0.00025 -0.00095 -0.00692 -0.00788 -0.00153 D19 -3.11422 -0.00067 -0.02222 -0.00586 -0.02809 3.14087 D20 3.12184 0.00052 0.01985 -0.00088 0.01896 3.14080 D21 0.00127 0.00010 -0.00143 0.00018 -0.00125 0.00002 D22 0.01162 -0.00026 -0.01125 0.00121 -0.01003 0.00159 D23 3.13080 0.00020 0.00187 0.00968 0.01157 -3.14082 D24 3.13222 0.00015 0.01000 0.00016 0.01016 -3.14081 D25 -0.03179 0.00061 0.02313 0.00864 0.03176 -0.00004 D26 -0.02032 0.00054 0.00823 0.01118 0.01944 -0.00087 D27 -3.13053 -0.00026 -0.01368 0.00173 -0.01194 3.14072 D28 -3.13963 0.00008 -0.00481 0.00278 -0.00202 3.14154 D29 0.03334 -0.00072 -0.02672 -0.00667 -0.03340 -0.00006 Item Value Threshold Converged? Maximum Force 0.003423 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.194368 0.001800 NO RMS Displacement 0.039275 0.001200 NO Predicted change in Energy=-3.412337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464434 0.185074 0.527721 2 8 0 0.846761 -0.347967 0.451349 3 6 0 1.673368 -0.191756 1.528594 4 6 0 1.321424 0.461438 2.715332 5 6 0 2.257064 0.558632 3.751085 6 6 0 3.532481 0.016055 3.617836 7 6 0 3.875375 -0.636342 2.427598 8 6 0 2.957521 -0.741268 1.389431 9 1 0 3.206151 -1.242830 0.459195 10 1 0 4.866949 -1.065648 2.308873 11 1 0 4.252684 0.096766 4.426809 12 1 0 1.974834 1.067735 4.669177 13 1 0 0.334200 0.890255 2.845276 14 1 0 -1.040290 -0.269846 1.345261 15 1 0 -0.451710 1.275341 0.660308 16 1 0 -0.940956 -0.055639 -0.424596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417462 0.000000 3 C 2.390386 1.366798 0.000000 4 C 2.837483 2.450726 1.399598 0.000000 5 C 4.235112 3.701234 2.417281 1.399161 0.000000 6 C 5.054969 4.168002 2.804357 2.429331 1.392420 7 C 4.808140 3.627840 2.419649 2.794741 2.408010 8 C 3.648346 2.343073 1.403702 2.425145 2.785281 9 H 3.939138 2.523404 2.144247 3.398070 3.870733 10 H 5.758512 4.486355 3.401688 3.881745 3.395550 11 H 6.120612 5.253796 3.890471 3.413857 2.156947 12 H 4.886796 4.589861 3.397125 2.147568 1.087075 13 H 2.550717 2.743501 2.167434 1.084150 2.151248 14 H 1.098605 2.089531 2.720965 2.826582 4.164962 15 H 1.098373 2.089215 2.724381 2.833649 4.171814 16 H 1.091753 2.012130 3.266216 3.904470 5.295373 6 7 8 9 10 6 C 0.000000 7 C 1.399951 0.000000 8 C 2.422789 1.389697 0.000000 9 H 3.415888 2.165710 1.085689 0.000000 10 H 2.159692 1.087023 2.143948 2.492178 0.000000 11 H 1.086114 2.162557 3.406672 4.316446 2.492825 12 H 2.153512 3.397147 3.872325 4.957701 4.299615 13 H 3.404420 3.878772 3.415138 4.300179 4.965793 14 H 5.114350 5.046736 4.025752 4.445681 6.037990 15 H 5.119233 5.049903 4.027554 4.445401 6.040375 16 H 6.029762 5.627546 4.354182 4.403295 6.497979 11 12 13 14 15 11 H 0.000000 12 H 2.487996 0.000000 13 H 4.299464 2.459632 0.000000 14 H 6.135627 4.682789 2.342030 0.000000 15 H 6.140594 4.690655 2.353727 1.789746 0.000000 16 H 7.108674 5.975811 3.634942 1.785538 1.785466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0379704 1.5587115 1.1995294 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1479619814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771301323 A.U. after 11 cycles Convg = 0.5569D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088803 -0.000087284 0.000062533 2 8 -0.000042138 -0.000021130 0.000024832 3 6 0.000725812 -0.000178358 0.000008427 4 6 -0.000302495 -0.000079084 0.000063122 5 6 0.000004403 0.000095707 -0.000059210 6 6 0.000066991 -0.000236197 -0.000223018 7 6 0.000130697 0.000189281 0.000342617 8 6 -0.000476505 0.000080838 -0.000157925 9 1 0.000064410 -0.000028192 0.000031940 10 1 -0.000054582 -0.000016137 -0.000101550 11 1 -0.000069952 0.000023173 0.000038070 12 1 -0.000007152 -0.000007996 0.000007672 13 1 -0.000027573 0.000122710 -0.000109530 14 1 0.000101029 0.000117153 -0.000095199 15 1 0.000033089 -0.000030718 0.000123566 16 1 -0.000057232 0.000056234 0.000043654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725812 RMS 0.000167533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000665675 RMS 0.000144204 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 19 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-04 DEPred=-3.41D-04 R= 9.52D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.3119D-01 6.0687D-01 Trust test= 9.52D-01 RLast= 2.02D-01 DXMaxT set to 1.31D-01 ITU= 1 -1 0 Eigenvalues --- 0.00845 0.01763 0.01826 0.01935 0.02197 Eigenvalues --- 0.02321 0.02516 0.02649 0.02778 0.03021 Eigenvalues --- 0.10015 0.10755 0.13154 0.13861 0.14215 Eigenvalues --- 0.15352 0.15895 0.16021 0.18740 0.19050 Eigenvalues --- 0.20604 0.20997 0.21931 0.23882 0.29640 Eigenvalues --- 0.32656 0.33459 0.33990 0.34570 0.35212 Eigenvalues --- 0.35282 0.35388 0.35573 0.36001 0.38993 Eigenvalues --- 0.41406 0.42593 0.46249 0.46760 0.48146 Eigenvalues --- 0.511171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.76942649D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93127 0.01167 0.05706 Iteration 1 RMS(Cart)= 0.00296360 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67861 0.00003 0.00017 0.00010 0.00026 2.67888 R2 2.07606 -0.00017 0.00016 -0.00072 -0.00056 2.07550 R3 2.07562 -0.00002 0.00014 -0.00038 -0.00025 2.07538 R4 2.06311 -0.00002 0.00005 -0.00018 -0.00013 2.06299 R5 2.58287 -0.00009 0.00009 0.00015 0.00024 2.58311 R6 2.64486 -0.00004 0.00003 0.00028 0.00031 2.64517 R7 2.65261 -0.00037 -0.00012 -0.00107 -0.00119 2.65142 R8 2.64403 -0.00008 -0.00004 -0.00030 -0.00035 2.64368 R9 2.04875 0.00006 0.00003 -0.00003 0.00000 2.04875 R10 2.63129 0.00006 0.00007 0.00024 0.00031 2.63161 R11 2.05427 0.00001 0.00000 -0.00001 0.00000 2.05427 R12 2.64552 -0.00015 -0.00006 -0.00052 -0.00058 2.64495 R13 2.05246 -0.00002 0.00000 -0.00006 -0.00005 2.05241 R14 2.62615 0.00013 0.00008 0.00045 0.00053 2.62668 R15 2.05417 -0.00003 0.00000 -0.00013 -0.00013 2.05405 R16 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 A1 1.94900 -0.00004 0.00013 -0.00038 -0.00025 1.94875 A2 1.94880 -0.00009 -0.00014 -0.00009 -0.00023 1.94857 A3 1.84818 0.00019 0.00001 0.00092 0.00094 1.84912 A4 1.90422 -0.00008 -0.00006 -0.00066 -0.00072 1.90349 A5 1.90608 0.00000 -0.00019 0.00030 0.00011 1.90619 A6 1.90626 0.00003 0.00024 -0.00003 0.00021 1.90647 A7 2.06462 -0.00067 -0.00026 -0.00141 -0.00166 2.06295 A8 2.17675 -0.00061 -0.00029 -0.00169 -0.00197 2.17478 A9 2.01572 0.00037 0.00017 0.00098 0.00116 2.01688 A10 2.09071 0.00024 0.00009 0.00071 0.00081 2.09152 A11 2.08512 -0.00012 -0.00005 -0.00037 -0.00042 2.08470 A12 2.11204 -0.00001 -0.00006 -0.00005 -0.00012 2.11193 A13 2.08602 0.00013 0.00010 0.00044 0.00054 2.08656 A14 2.11135 -0.00004 -0.00002 -0.00016 -0.00018 2.11117 A15 2.07615 0.00001 0.00002 0.00024 0.00026 2.07640 A16 2.09569 0.00002 0.00000 -0.00008 -0.00007 2.09561 A17 2.07979 0.00005 0.00003 0.00022 0.00026 2.08005 A18 2.10267 -0.00011 -0.00007 -0.00076 -0.00083 2.10184 A19 2.10072 0.00006 0.00003 0.00054 0.00057 2.10129 A20 2.10430 -0.00002 -0.00001 0.00001 0.00000 2.10430 A21 2.09478 0.00012 0.00006 0.00075 0.00081 2.09559 A22 2.08411 -0.00010 -0.00005 -0.00076 -0.00082 2.08329 A23 2.09509 -0.00011 -0.00005 -0.00041 -0.00046 2.09463 A24 2.06610 0.00014 0.00010 0.00084 0.00094 2.06704 A25 2.12199 -0.00002 -0.00005 -0.00043 -0.00048 2.12152 D1 -1.06398 0.00004 -0.00673 0.00315 -0.00358 -1.06756 D2 1.07333 -0.00016 -0.00681 0.00195 -0.00486 1.06847 D3 -3.13686 -0.00005 -0.00658 0.00243 -0.00416 -3.14102 D4 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 D5 -3.14112 -0.00006 0.00142 -0.00184 -0.00042 -3.14154 D6 -3.14111 0.00000 0.00052 -0.00080 -0.00028 -3.14139 D7 0.00391 -0.00006 0.00086 -0.00412 -0.00325 0.00067 D8 -0.00001 -0.00001 -0.00095 0.00111 0.00016 0.00015 D9 -3.13817 -0.00007 -0.00061 -0.00220 -0.00281 -3.14098 D10 3.14122 0.00000 -0.00007 0.00025 0.00019 3.14141 D11 -0.00037 0.00000 -0.00058 0.00103 0.00045 0.00008 D12 0.00007 0.00000 0.00128 -0.00149 -0.00021 -0.00014 D13 -3.14152 0.00001 0.00076 -0.00071 0.00005 -3.14146 D14 0.00075 -0.00002 0.00008 -0.00098 -0.00090 -0.00015 D15 -3.14158 0.00000 0.00038 -0.00050 -0.00013 3.14148 D16 3.13896 0.00004 -0.00026 0.00228 0.00203 3.14099 D17 -0.00337 0.00006 0.00004 0.00276 0.00280 -0.00057 D18 -0.00153 0.00004 0.00047 0.00120 0.00167 0.00014 D19 3.14087 0.00001 0.00028 0.00048 0.00076 -3.14155 D20 3.14080 0.00003 0.00017 0.00072 0.00089 -3.14149 D21 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D22 0.00159 -0.00004 -0.00015 -0.00157 -0.00172 -0.00012 D23 -3.14082 -0.00003 -0.00066 -0.00034 -0.00099 3.14137 D24 -3.14081 -0.00001 0.00005 -0.00086 -0.00081 3.14157 D25 -0.00004 0.00000 -0.00046 0.00038 -0.00008 -0.00012 D26 -0.00087 0.00002 -0.00072 0.00173 0.00100 0.00013 D27 3.14072 0.00002 -0.00020 0.00092 0.00073 3.14144 D28 3.14154 0.00000 -0.00022 0.00050 0.00028 -3.14137 D29 -0.00006 0.00000 0.00031 -0.00031 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.014428 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-3.138741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463808 0.184844 0.530015 2 8 0 0.846985 -0.349095 0.450474 3 6 0 1.674536 -0.192777 1.527139 4 6 0 1.321020 0.461155 2.713197 5 6 0 2.255811 0.559202 3.749387 6 6 0 3.531224 0.015869 3.617451 7 6 0 3.875448 -0.636142 2.427745 8 6 0 2.958186 -0.742060 1.388780 9 1 0 3.208163 -1.244134 0.459182 10 1 0 4.867013 -1.065332 2.309149 11 1 0 4.250139 0.096989 4.427491 12 1 0 1.973103 1.068786 4.667063 13 1 0 0.334333 0.891951 2.840658 14 1 0 -1.038964 -0.272664 1.346202 15 1 0 -0.449757 1.274299 0.667943 16 1 0 -0.942010 -0.050891 -0.422629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417602 0.000000 3 C 2.389428 1.366925 0.000000 4 C 2.833415 2.449721 1.399762 0.000000 5 C 4.230936 3.700354 2.416969 1.398977 0.000000 6 C 5.051840 4.167503 2.803610 2.429189 1.392586 7 C 4.806718 3.628166 2.419024 2.794754 2.408071 8 C 3.647830 2.343503 1.403073 2.425309 2.785512 9 H 3.940858 2.525140 2.144270 3.398515 3.870974 10 H 5.757247 4.486456 3.400706 3.881686 3.395846 11 H 6.117134 5.253295 3.889696 3.413379 2.156573 12 H 4.882115 4.588916 3.397029 2.147561 1.087074 13 H 2.544818 2.741530 2.167513 1.084150 2.151416 14 H 1.098307 2.089253 2.720699 2.824304 4.162072 15 H 1.098241 2.089077 2.720873 2.824875 4.162543 16 H 1.091686 2.012893 3.266196 3.900884 5.291879 6 7 8 9 10 6 C 0.000000 7 C 1.399646 0.000000 8 C 2.422768 1.389978 0.000000 9 H 3.415646 2.165679 1.085688 0.000000 10 H 2.159857 1.086954 2.143642 2.491210 0.000000 11 H 1.086087 2.162604 3.406892 4.316457 2.493772 12 H 2.153616 3.397093 3.872556 4.957947 4.299876 13 H 3.404561 3.878797 3.415047 4.300371 4.965747 14 H 5.111599 5.045127 4.024842 4.446195 6.036237 15 H 5.111893 5.045205 4.024846 4.445949 6.036180 16 H 6.027978 5.628059 4.355507 4.407420 6.498957 11 12 13 14 15 11 H 0.000000 12 H 2.487303 0.000000 13 H 4.299249 2.460202 0.000000 14 H 6.132340 4.679760 2.340016 0.000000 15 H 6.132641 4.680326 2.341298 1.788937 0.000000 16 H 7.106612 5.971308 3.628642 1.785314 1.785438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0358246 1.5601302 1.2002391 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1985359947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771304654 A.U. after 8 cycles Convg = 0.7662D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010167 -0.000063308 -0.000058213 2 8 -0.000073407 0.000026899 -0.000023844 3 6 0.000057071 -0.000031871 0.000027409 4 6 -0.000038270 0.000033620 0.000027864 5 6 0.000014275 -0.000007994 -0.000014092 6 6 0.000028576 -0.000034144 -0.000051874 7 6 0.000014873 0.000012741 0.000106617 8 6 -0.000059842 0.000011113 -0.000053407 9 1 0.000010428 -0.000006361 0.000015188 10 1 0.000004913 -0.000014655 -0.000021064 11 1 0.000001465 0.000002278 0.000011094 12 1 -0.000000976 -0.000002390 0.000006821 13 1 0.000013988 0.000014436 -0.000013152 14 1 -0.000004180 -0.000001864 0.000029466 15 1 0.000018158 0.000052096 0.000024860 16 1 0.000002763 0.000009404 -0.000013673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106617 RMS 0.000033129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063119 RMS 0.000018019 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 19 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.33D-06 DEPred=-3.14D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 2.2064D-01 3.1927D-02 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 1.31D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00828 0.01746 0.01792 0.01924 0.02206 Eigenvalues --- 0.02317 0.02521 0.02651 0.02787 0.03025 Eigenvalues --- 0.09950 0.10752 0.13101 0.13532 0.14181 Eigenvalues --- 0.15403 0.15891 0.16024 0.18736 0.18979 Eigenvalues --- 0.20522 0.21076 0.21894 0.23799 0.29694 Eigenvalues --- 0.32589 0.33672 0.34005 0.34678 0.35210 Eigenvalues --- 0.35280 0.35468 0.35687 0.35889 0.38979 Eigenvalues --- 0.41393 0.42614 0.46228 0.46815 0.48248 Eigenvalues --- 0.527571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.60584301D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00870 -0.02072 0.00230 0.00972 Iteration 1 RMS(Cart)= 0.00051929 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67888 -0.00004 0.00003 -0.00011 -0.00008 2.67880 R2 2.07550 0.00003 0.00003 0.00008 0.00011 2.07561 R3 2.07538 0.00005 0.00002 0.00011 0.00013 2.07551 R4 2.06299 0.00001 0.00001 0.00001 0.00002 2.06301 R5 2.58311 0.00006 0.00002 0.00011 0.00013 2.58324 R6 2.64517 0.00003 0.00001 0.00008 0.00009 2.64526 R7 2.65142 -0.00001 -0.00003 -0.00003 -0.00006 2.65136 R8 2.64368 0.00002 -0.00001 0.00002 0.00001 2.64370 R9 2.04875 -0.00001 0.00001 -0.00003 -0.00003 2.04872 R10 2.63161 0.00002 0.00002 0.00004 0.00006 2.63166 R11 2.05427 0.00001 0.00000 0.00002 0.00002 2.05429 R12 2.64495 -0.00005 -0.00002 -0.00013 -0.00014 2.64480 R13 2.05241 0.00001 0.00000 0.00003 0.00003 2.05243 R14 2.62668 0.00005 0.00002 0.00013 0.00015 2.62683 R15 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R16 2.05165 -0.00001 0.00000 -0.00003 -0.00003 2.05162 A1 1.94875 -0.00001 0.00002 -0.00015 -0.00013 1.94863 A2 1.94857 -0.00002 -0.00003 -0.00007 -0.00010 1.94847 A3 1.84912 0.00000 0.00001 0.00004 0.00005 1.84916 A4 1.90349 0.00000 -0.00002 -0.00007 -0.00008 1.90341 A5 1.90619 0.00002 -0.00003 0.00021 0.00017 1.90637 A6 1.90647 0.00002 0.00004 0.00006 0.00011 1.90658 A7 2.06295 0.00003 -0.00006 0.00017 0.00011 2.06306 A8 2.17478 0.00000 -0.00007 0.00003 -0.00004 2.17474 A9 2.01688 0.00000 0.00004 0.00000 0.00004 2.01693 A10 2.09152 -0.00001 0.00002 -0.00003 0.00000 2.09152 A11 2.08470 -0.00002 -0.00001 -0.00007 -0.00008 2.08462 A12 2.11193 0.00000 -0.00001 0.00002 0.00001 2.11193 A13 2.08656 0.00001 0.00002 0.00005 0.00008 2.08664 A14 2.11117 0.00002 -0.00001 0.00010 0.00009 2.11126 A15 2.07640 -0.00001 0.00001 -0.00005 -0.00004 2.07636 A16 2.09561 -0.00001 0.00000 -0.00005 -0.00005 2.09557 A17 2.08005 0.00000 0.00001 -0.00003 -0.00003 2.08003 A18 2.10184 -0.00001 -0.00002 -0.00007 -0.00009 2.10175 A19 2.10129 0.00001 0.00001 0.00010 0.00011 2.10141 A20 2.10430 0.00000 0.00000 -0.00001 -0.00001 2.10429 A21 2.09559 0.00002 0.00002 0.00015 0.00017 2.09576 A22 2.08329 -0.00002 -0.00002 -0.00014 -0.00016 2.08314 A23 2.09463 0.00001 -0.00001 0.00005 0.00004 2.09467 A24 2.06704 0.00001 0.00003 0.00011 0.00014 2.06718 A25 2.12152 -0.00002 -0.00001 -0.00016 -0.00017 2.12134 D1 -1.06756 0.00000 -0.00121 0.00000 -0.00121 -1.06877 D2 1.06847 -0.00002 -0.00123 -0.00025 -0.00148 1.06699 D3 -3.14102 -0.00001 -0.00119 -0.00019 -0.00138 3.14079 D4 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 D5 -3.14154 -0.00002 0.00023 -0.00017 0.00006 -3.14148 D6 -3.14139 0.00000 0.00008 -0.00017 -0.00009 -3.14148 D7 0.00067 0.00000 0.00012 -0.00043 -0.00030 0.00036 D8 0.00015 -0.00001 -0.00016 0.00001 -0.00015 0.00000 D9 -3.14098 -0.00001 -0.00012 -0.00025 -0.00036 -3.14134 D10 3.14141 0.00000 0.00000 0.00009 0.00010 3.14150 D11 0.00008 0.00000 -0.00009 0.00008 -0.00001 0.00007 D12 -0.00014 0.00001 0.00022 -0.00007 0.00015 0.00001 D13 -3.14146 0.00000 0.00012 -0.00008 0.00005 -3.14142 D14 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00004 D15 3.14148 0.00000 0.00007 0.00008 0.00015 -3.14156 D16 3.14099 0.00001 -0.00004 0.00036 0.00032 3.14130 D17 -0.00057 0.00001 0.00002 0.00034 0.00036 -0.00021 D18 0.00014 0.00000 0.00010 -0.00016 -0.00006 0.00008 D19 -3.14155 0.00000 0.00006 -0.00014 -0.00008 3.14155 D20 -3.14149 0.00000 0.00003 -0.00014 -0.00011 3.14159 D21 0.00000 0.00000 0.00000 -0.00012 -0.00013 -0.00012 D22 -0.00012 0.00000 -0.00004 0.00010 0.00006 -0.00006 D23 3.14137 0.00000 -0.00012 -0.00004 -0.00017 3.14121 D24 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14154 D25 -0.00012 0.00000 -0.00009 -0.00006 -0.00015 -0.00027 D26 0.00013 0.00000 -0.00012 0.00001 -0.00011 0.00002 D27 3.14144 0.00000 -0.00002 0.00003 0.00000 3.14145 D28 -3.14137 0.00000 -0.00003 0.00015 0.00012 -3.14125 D29 -0.00006 0.00000 0.00006 0.00017 0.00023 0.00017 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002370 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-7.343002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463932 0.184679 0.529960 2 8 0 0.846812 -0.349285 0.450548 3 6 0 1.674486 -0.192851 1.527187 4 6 0 1.321027 0.461309 2.713193 5 6 0 2.255906 0.559327 3.749316 6 6 0 3.531325 0.015922 3.617422 7 6 0 3.875452 -0.636206 2.427842 8 6 0 2.958102 -0.742136 1.388851 9 1 0 3.208172 -1.244356 0.459375 10 1 0 4.867016 -1.065382 2.309023 11 1 0 4.250210 0.097182 4.427493 12 1 0 1.973243 1.068944 4.667001 13 1 0 0.334471 0.892411 2.840518 14 1 0 -1.039441 -0.273644 1.345517 15 1 0 -0.449739 1.274035 0.669197 16 1 0 -0.941687 -0.049948 -0.423196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417559 0.000000 3 C 2.389524 1.366992 0.000000 4 C 2.833569 2.449797 1.399810 0.000000 5 C 4.231092 3.700404 2.416956 1.398984 0.000000 6 C 5.052027 4.167622 2.803661 2.429282 1.392615 7 C 4.806878 3.628316 2.419090 2.794826 2.408012 8 C 3.647876 2.343563 1.403040 2.425320 2.785441 9 H 3.940999 2.525322 2.144313 3.398574 3.870891 10 H 5.757320 4.486509 3.400709 3.881775 3.395882 11 H 6.117317 5.253432 3.889762 3.413433 2.156560 12 H 4.882301 4.588975 3.397030 2.147550 1.087085 13 H 2.544998 2.741579 2.167549 1.084137 2.151457 14 H 1.098364 2.089172 2.721201 2.825333 4.163101 15 H 1.098310 2.089024 2.720337 2.823838 4.161545 16 H 1.091699 2.012898 3.266310 3.901051 5.292039 6 7 8 9 10 6 C 0.000000 7 C 1.399569 0.000000 8 C 2.422760 1.390056 0.000000 9 H 3.415551 2.165635 1.085673 0.000000 10 H 2.159906 1.086972 2.143632 2.490982 0.000000 11 H 1.086101 2.162615 3.406956 4.316426 2.493977 12 H 2.153623 3.397024 3.872496 4.957875 4.299922 13 H 3.404656 3.878855 3.415043 4.300438 4.965823 14 H 5.112465 5.045697 4.025135 4.446318 6.036674 15 H 5.111139 5.044714 4.024454 4.445968 6.035709 16 H 6.028164 5.628228 4.355570 4.407592 6.499012 11 12 13 14 15 11 H 0.000000 12 H 2.487220 0.000000 13 H 4.299289 2.460239 0.000000 14 H 6.133229 4.680926 2.341442 0.000000 15 H 6.131826 4.679246 2.339927 1.788985 0.000000 16 H 7.106802 5.971503 3.628836 1.785481 1.785572 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0359831 1.5600276 1.2001879 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1938882834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771304724 A.U. after 7 cycles Convg = 0.3305D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009040 -0.000016572 0.000008357 2 8 -0.000000760 0.000016396 -0.000015667 3 6 -0.000000633 -0.000014555 0.000013490 4 6 0.000007734 0.000010596 0.000005175 5 6 -0.000001437 0.000002984 -0.000005449 6 6 0.000003048 -0.000011868 -0.000006476 7 6 0.000001573 -0.000000068 0.000011569 8 6 -0.000016132 -0.000003680 -0.000007048 9 1 -0.000000555 -0.000006652 0.000001582 10 1 -0.000005107 -0.000011133 -0.000004297 11 1 -0.000001418 -0.000004844 0.000000962 12 1 0.000003619 0.000000605 -0.000000668 13 1 0.000002027 0.000003445 -0.000002415 14 1 -0.000002214 0.000014206 -0.000000790 15 1 -0.000000200 0.000011898 -0.000000238 16 1 0.000001416 0.000009241 0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016572 RMS 0.000007832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010250 RMS 0.000003299 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 19 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.07D-08 DEPred=-7.34D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.58D-03 DXMaxT set to 1.31D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00846 0.01761 0.01802 0.01931 0.02201 Eigenvalues --- 0.02322 0.02522 0.02660 0.02790 0.03025 Eigenvalues --- 0.09959 0.10754 0.12813 0.13210 0.14174 Eigenvalues --- 0.15509 0.15879 0.16034 0.18705 0.19031 Eigenvalues --- 0.20380 0.21105 0.21924 0.24123 0.29627 Eigenvalues --- 0.32614 0.33724 0.33971 0.34545 0.35202 Eigenvalues --- 0.35277 0.35434 0.35640 0.35879 0.38631 Eigenvalues --- 0.40888 0.42587 0.46221 0.47008 0.48358 Eigenvalues --- 0.528281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00770 0.00279 -0.00960 -0.00004 -0.00085 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67880 -0.00001 0.00000 -0.00002 -0.00002 2.67878 R2 2.07561 0.00000 -0.00001 0.00000 -0.00001 2.07560 R3 2.07551 0.00001 0.00000 0.00002 0.00002 2.07552 R4 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R5 2.58324 0.00000 0.00000 0.00001 0.00001 2.58326 R6 2.64526 0.00000 0.00000 0.00000 0.00001 2.64526 R7 2.65136 -0.00001 -0.00001 -0.00002 -0.00003 2.65133 R8 2.64370 -0.00001 0.00000 -0.00001 -0.00002 2.64368 R9 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R10 2.63166 0.00000 0.00000 0.00001 0.00001 2.63167 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.64480 0.00000 -0.00001 -0.00001 -0.00002 2.64478 R13 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R14 2.62683 0.00000 0.00001 0.00001 0.00002 2.62684 R15 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R16 2.05162 0.00000 0.00000 0.00000 0.00000 2.05163 A1 1.94863 0.00001 -0.00001 0.00005 0.00004 1.94867 A2 1.94847 0.00000 0.00000 0.00002 0.00002 1.94849 A3 1.84916 0.00000 0.00001 -0.00001 0.00000 1.84916 A4 1.90341 -0.00001 -0.00001 -0.00003 -0.00004 1.90338 A5 1.90637 0.00000 0.00001 0.00000 0.00000 1.90637 A6 1.90658 0.00000 0.00000 -0.00003 -0.00003 1.90655 A7 2.06306 -0.00001 -0.00001 -0.00001 -0.00003 2.06303 A8 2.17474 0.00000 -0.00002 0.00001 0.00000 2.17474 A9 2.01693 0.00000 0.00001 -0.00002 -0.00001 2.01692 A10 2.09152 0.00000 0.00001 0.00000 0.00001 2.09153 A11 2.08462 0.00000 0.00000 0.00000 -0.00001 2.08461 A12 2.11193 0.00000 0.00000 -0.00001 -0.00001 2.11192 A13 2.08664 0.00000 0.00001 0.00001 0.00002 2.08665 A14 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A15 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A16 2.09557 0.00000 0.00000 0.00000 0.00000 2.09556 A17 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A18 2.10175 0.00000 -0.00001 -0.00002 -0.00003 2.10173 A19 2.10141 0.00000 0.00001 0.00002 0.00003 2.10143 A20 2.10429 0.00000 0.00000 0.00000 0.00000 2.10429 A21 2.09576 0.00001 0.00001 0.00003 0.00004 2.09580 A22 2.08314 -0.00001 -0.00001 -0.00003 -0.00004 2.08310 A23 2.09467 0.00000 0.00000 0.00000 -0.00001 2.09466 A24 2.06718 0.00000 0.00001 0.00002 0.00003 2.06721 A25 2.12134 0.00000 -0.00001 -0.00002 -0.00003 2.12132 D1 -1.06877 0.00000 0.00004 0.00002 0.00007 -1.06870 D2 1.06699 0.00000 0.00003 0.00004 0.00007 1.06706 D3 3.14079 0.00000 0.00003 0.00001 0.00004 3.14083 D4 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D5 -3.14148 -0.00001 -0.00003 0.00003 0.00001 -3.14148 D6 -3.14148 0.00000 -0.00001 0.00003 0.00002 -3.14146 D7 0.00036 0.00000 -0.00005 0.00005 0.00001 0.00037 D8 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 D9 -3.14134 0.00000 -0.00002 0.00002 0.00000 -3.14134 D10 3.14150 0.00000 0.00001 -0.00002 -0.00001 3.14149 D11 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00006 D12 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D13 -3.14142 0.00000 -0.00001 0.00001 0.00000 -3.14142 D14 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 D15 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D16 3.14130 0.00000 0.00002 -0.00004 -0.00002 3.14128 D17 -0.00021 0.00000 0.00003 -0.00001 0.00002 -0.00019 D18 0.00008 0.00000 0.00001 0.00003 0.00004 0.00011 D19 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D22 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00009 D23 3.14121 0.00000 0.00000 -0.00001 -0.00002 3.14119 D24 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D25 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D26 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 D27 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D28 -3.14125 0.00000 0.00001 -0.00001 0.00000 -3.14125 D29 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.519157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.367 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.403 -DE/DX = 0.0 ! ! R8 R(4,5) 1.399 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3996 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.648 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6392 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9491 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0574 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2267 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.239 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2046 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6036 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.5614 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.835 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4398 -DE/DX = 0.0 ! ! A12 A(3,4,13) 121.0048 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.5554 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9663 -DE/DX = 0.0 ! ! A15 A(4,5,12) 118.9666 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0671 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1767 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4216 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4017 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5667 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0783 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3549 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0155 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4404 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.544 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.236 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.134 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.954 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.9937 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9935 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 0.0208 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.9857 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9948 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.004 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0007 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.99 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0025 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.9981 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.9834 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.0121 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0043 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9976 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.007 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0036 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9779 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9968 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0154 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0011 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9916 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.9805 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03868278 RMS(Int)= 0.01338556 Iteration 2 RMS(Cart)= 0.00182425 RMS(Int)= 0.01333238 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.01333238 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333238 Iteration 1 RMS(Cart)= 0.01586559 RMS(Int)= 0.00544852 Iteration 2 RMS(Cart)= 0.00650164 RMS(Int)= 0.00607018 Iteration 3 RMS(Cart)= 0.00265754 RMS(Int)= 0.00662573 Iteration 4 RMS(Cart)= 0.00108552 RMS(Int)= 0.00688979 Iteration 5 RMS(Cart)= 0.00044331 RMS(Int)= 0.00700295 Iteration 6 RMS(Cart)= 0.00018102 RMS(Int)= 0.00704999 Iteration 7 RMS(Cart)= 0.00007392 RMS(Int)= 0.00706933 Iteration 8 RMS(Cart)= 0.00003018 RMS(Int)= 0.00707725 Iteration 9 RMS(Cart)= 0.00001232 RMS(Int)= 0.00708049 Iteration 10 RMS(Cart)= 0.00000503 RMS(Int)= 0.00708181 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00708235 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00708258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473416 0.156899 0.537858 2 8 0 0.873629 -0.269920 0.420660 3 6 0 1.681647 -0.165702 1.518468 4 6 0 1.341373 0.513016 2.694719 5 6 0 2.267337 0.583979 3.741018 6 6 0 3.526165 0.000114 3.624712 7 6 0 3.864458 -0.660295 2.438234 8 6 0 2.955464 -0.739961 1.389553 9 1 0 3.203515 -1.243785 0.460403 10 1 0 4.845906 -1.114430 2.328306 11 1 0 4.238895 0.062009 4.441921 12 1 0 1.992020 1.107614 4.653037 13 1 0 0.370268 0.981717 2.807659 14 1 0 -1.018481 -0.423787 1.295128 15 1 0 -0.539967 1.224866 0.788211 16 1 0 -0.927391 -0.012335 -0.440637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417899 0.000000 3 C 2.389553 1.367091 0.000000 4 C 2.841185 2.450127 1.400005 0.000000 5 C 4.237258 3.700857 2.417598 1.398994 0.000000 6 C 5.054690 4.168311 2.804640 2.429253 1.392506 7 C 4.805870 3.628782 2.419764 2.794352 2.407542 8 C 3.645129 2.343872 1.403212 2.424603 2.784909 9 H 3.935446 2.525542 2.144259 3.397954 3.870346 10 H 5.754752 4.486792 3.401243 3.881313 3.395491 11 H 6.120179 5.254117 3.890752 3.413467 2.156562 12 H 4.890494 4.589272 3.397527 2.147532 1.087094 13 H 2.558148 2.741848 2.167556 1.084196 2.151331 14 H 1.098977 2.090083 2.721614 2.899201 4.218361 15 H 1.098936 2.089912 2.720758 2.771452 4.124411 16 H 1.091872 2.012921 3.266296 3.905604 5.296047 6 7 8 9 10 6 C 0.000000 7 C 1.399397 0.000000 8 C 2.422673 1.390089 0.000000 9 H 3.415294 2.165438 1.085674 0.000000 10 H 2.159766 1.086997 2.143654 2.490631 0.000000 11 H 1.086116 2.162565 3.406949 4.316202 2.493960 12 H 2.153511 3.396598 3.871961 4.957315 4.299595 13 H 3.404527 3.878407 3.414446 4.299972 4.965374 14 H 5.124496 5.020530 3.987622 4.381143 5.994621 15 H 5.106778 5.067087 4.054652 4.496149 6.070571 16 H 6.030039 5.627572 4.353803 4.403717 6.497123 11 12 13 14 15 11 H 0.000000 12 H 2.487229 0.000000 13 H 4.299181 2.459949 0.000000 14 H 6.146407 4.762757 2.488336 0.000000 15 H 6.126938 4.621860 2.228412 1.789972 0.000000 16 H 7.108826 5.976852 3.636410 1.786189 1.786290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366005 1.5580792 1.2000996 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1342372513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770960591 A.U. after 12 cycles Convg = 0.4607D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089638 0.001039574 -0.000024302 2 8 -0.001053906 -0.002154752 0.000805948 3 6 0.002456656 0.004261293 -0.001454434 4 6 -0.000828944 -0.001809686 0.000769658 5 6 -0.000268310 0.000019032 -0.000006935 6 6 0.000190501 0.000139592 -0.000131886 7 6 0.000142638 0.000073799 -0.000027841 8 6 -0.000680182 -0.001101780 0.000317190 9 1 -0.000041673 -0.000120606 0.000034881 10 1 -0.000016713 -0.000006073 -0.000008227 11 1 -0.000043733 -0.000096280 0.000032838 12 1 0.000000829 0.000014411 -0.000011085 13 1 -0.000107562 -0.000345414 0.000203574 14 1 0.000630543 0.000378038 0.000256397 15 1 -0.000471308 -0.000461897 -0.000857402 16 1 0.000001525 0.000170749 0.000101625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004261293 RMS 0.000939023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002284231 RMS 0.000468124 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 20 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00846 0.01761 0.01802 0.01931 0.02202 Eigenvalues --- 0.02322 0.02523 0.02660 0.02791 0.03031 Eigenvalues --- 0.09959 0.10755 0.12812 0.13211 0.14173 Eigenvalues --- 0.15508 0.15879 0.16034 0.18705 0.19025 Eigenvalues --- 0.20357 0.21104 0.21924 0.24120 0.29611 Eigenvalues --- 0.32597 0.33724 0.33971 0.34543 0.35202 Eigenvalues --- 0.35277 0.35433 0.35639 0.35876 0.38624 Eigenvalues --- 0.40890 0.42582 0.46218 0.47008 0.48353 Eigenvalues --- 0.528241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-3.79986821D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.01183 0.98817 Iteration 1 RMS(Cart)= 0.08730667 RMS(Int)= 0.01513369 Iteration 2 RMS(Cart)= 0.00834319 RMS(Int)= 0.01410014 Iteration 3 RMS(Cart)= 0.00004997 RMS(Int)= 0.01410012 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01410012 Iteration 1 RMS(Cart)= 0.04428408 RMS(Int)= 0.01650538 Iteration 2 RMS(Cart)= 0.02160404 RMS(Int)= 0.01808238 Iteration 3 RMS(Cart)= 0.00887483 RMS(Int)= 0.01986713 Iteration 4 RMS(Cart)= 0.00363048 RMS(Int)= 0.02073583 Iteration 5 RMS(Cart)= 0.00148358 RMS(Int)= 0.02111042 Iteration 6 RMS(Cart)= 0.00060607 RMS(Int)= 0.02126650 Iteration 7 RMS(Cart)= 0.00024756 RMS(Int)= 0.02133075 Iteration 8 RMS(Cart)= 0.00010112 RMS(Int)= 0.02135707 Iteration 9 RMS(Cart)= 0.00004130 RMS(Int)= 0.02136784 Iteration 10 RMS(Cart)= 0.00001687 RMS(Int)= 0.02137224 Iteration 11 RMS(Cart)= 0.00000689 RMS(Int)= 0.02137403 Iteration 12 RMS(Cart)= 0.00000281 RMS(Int)= 0.02137477 Iteration 13 RMS(Cart)= 0.00000115 RMS(Int)= 0.02137507 Iteration 14 RMS(Cart)= 0.00000047 RMS(Int)= 0.02137519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67944 0.00005 -0.00056 -0.00010 0.00489 2.68433 R2 2.07676 -0.00033 -0.00125 0.00008 0.00855 2.08532 R3 2.07669 -0.00062 -0.00130 0.00013 0.00855 2.08524 R4 2.06334 -0.00012 -0.00035 0.00002 0.00245 2.06579 R5 2.58343 0.00033 -0.00031 0.00014 0.00128 2.58470 R6 2.64563 -0.00007 -0.00045 0.00009 0.00022 2.64585 R7 2.65169 -0.00017 -0.00026 -0.00009 0.00016 2.65185 R8 2.64372 -0.00014 -0.00003 0.00000 0.00039 2.64410 R9 2.04883 -0.00003 -0.00009 -0.00003 0.00083 2.04967 R10 2.63145 0.00019 0.00015 0.00007 0.00089 2.63234 R11 2.05431 0.00000 -0.00004 0.00002 0.00013 2.05444 R12 2.64448 0.00004 0.00046 -0.00015 0.00011 2.64459 R13 2.05246 -0.00001 -0.00005 0.00003 0.00021 2.05267 R14 2.62689 0.00003 -0.00021 0.00016 0.00024 2.62712 R15 2.05413 -0.00001 -0.00008 0.00003 0.00036 2.05449 R16 2.05163 0.00002 0.00003 -0.00003 0.00000 2.05163 A1 1.94883 -0.00059 -0.00007 -0.00012 0.00100 1.94982 A2 1.94862 0.00075 -0.00005 -0.00005 0.00111 1.94973 A3 1.84863 0.00007 0.00048 0.00005 -0.00391 1.84472 A4 1.90338 -0.00001 0.00012 -0.00011 0.00001 1.90339 A5 1.90647 0.00040 -0.00028 0.00021 0.00093 1.90740 A6 1.90668 -0.00063 -0.00021 0.00004 0.00080 1.90748 A7 2.06257 0.00055 0.00038 0.00009 -0.00337 2.05920 A8 2.17485 0.00009 -0.00007 -0.00004 -0.00111 2.17374 A9 2.01703 -0.00024 -0.00015 0.00004 -0.00003 2.01701 A10 2.09005 0.00021 0.00145 0.00002 0.00098 2.09103 A11 2.08528 -0.00007 -0.00057 -0.00009 -0.00086 2.08442 A12 2.11157 0.00009 0.00035 0.00000 -0.00073 2.11084 A13 2.08634 -0.00002 0.00022 0.00009 0.00079 2.08713 A14 2.11134 -0.00004 -0.00017 0.00009 0.00014 2.11149 A15 2.07630 0.00001 0.00010 -0.00004 -0.00082 2.07548 A16 2.09553 0.00003 0.00008 -0.00005 0.00042 2.09596 A17 2.07970 0.00004 0.00034 -0.00002 0.00033 2.08003 A18 2.10190 -0.00002 -0.00006 -0.00011 0.00013 2.10203 A19 2.10156 -0.00002 -0.00026 0.00013 -0.00044 2.10112 A20 2.10434 -0.00006 -0.00004 -0.00002 -0.00034 2.10400 A21 2.09575 0.00004 -0.00016 0.00020 -0.00063 2.09512 A22 2.08309 0.00002 0.00020 -0.00018 0.00072 2.08381 A23 2.09538 -0.00006 -0.00074 0.00003 -0.00013 2.09525 A24 2.06684 0.00004 0.00020 0.00016 0.00012 2.06696 A25 2.12096 0.00003 0.00055 -0.00019 0.00000 2.12097 D1 -1.06882 0.00081 0.00124 -0.00006 0.00032 -1.06850 D2 1.06715 0.00091 0.00130 -0.00033 0.00186 1.06901 D3 3.14083 0.00061 0.00132 -0.00028 0.00104 -3.14131 D4 -0.17453 0.00228 0.17247 0.00000 0.00000 -0.17453 D5 3.02122 0.00083 -6.08986 -0.00032 0.00326 3.02448 D6 -3.11059 -0.00072 -0.03044 -0.00025 0.00947 -3.10112 D7 0.03410 -0.00065 -0.03304 -0.00049 0.04961 0.08371 D8 -0.02527 0.00078 0.02512 0.00008 0.00604 -0.01923 D9 3.11942 0.00084 -6.18635 -0.00016 0.04618 -3.11758 D10 3.11530 0.00055 0.02579 0.00020 -0.00923 3.10607 D11 -0.02996 0.00070 0.02969 0.00013 0.00009 -0.02988 D12 0.02505 -0.00082 -0.02489 -0.00010 -0.00606 0.01898 D13 -3.12022 -0.00067 -0.02099 -0.00017 0.00325 -3.11697 D14 0.01030 -0.00026 -0.01033 0.00002 -0.00069 0.00961 D15 -3.13482 -0.00016 -0.00680 0.00010 0.02729 -3.10753 D16 -3.13434 -0.00032 6.20110 0.00026 -0.04029 3.10856 D17 0.00372 -0.00022 -0.00424 0.00034 -0.01230 -0.00858 D18 0.00508 -0.00023 -0.00488 -0.00010 -0.00463 0.00044 D19 3.13974 0.00008 0.00187 -0.00005 0.00175 3.14149 D20 -3.13294 -0.00033 6.20042 -0.00018 -0.03294 3.11730 D21 0.00172 -0.00002 -0.00170 -0.00013 -0.02656 -0.02484 D22 -0.00543 0.00019 0.00524 0.00008 0.00462 -0.00081 D23 3.13299 0.00030 0.00828 -0.00007 -0.01671 3.11628 D24 -3.14010 -0.00012 -0.00151 0.00003 -0.00176 3.14133 D25 -0.00168 -0.00001 0.00154 -0.00013 -0.02309 -0.02477 D26 -0.00963 0.00034 0.00964 0.00002 0.00071 -0.00891 D27 3.13576 0.00019 0.00562 0.00009 -0.00890 3.12686 D28 3.13511 0.00023 -6.20225 0.00017 0.02191 -3.12616 D29 -0.00269 0.00007 0.00260 0.00025 0.01230 0.00961 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.061023 0.001800 NO RMS Displacement 0.012289 0.001200 NO Predicted change in Energy=-1.264302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471440 0.164441 0.536977 2 8 0 0.874723 -0.273498 0.419339 3 6 0 1.681330 -0.171214 1.519206 4 6 0 1.341446 0.513677 2.692126 5 6 0 2.269676 0.591702 3.736186 6 6 0 3.529300 0.008250 3.620803 7 6 0 3.864320 -0.663787 2.439871 8 6 0 2.953218 -0.750628 1.393427 9 1 0 3.201284 -1.256360 0.465318 10 1 0 4.851820 -1.103949 2.325512 11 1 0 4.243161 0.074264 4.436851 12 1 0 1.985566 1.097833 4.655442 13 1 0 0.356183 0.949425 2.817899 14 1 0 -1.023272 -0.412130 1.299057 15 1 0 -0.531264 1.238159 0.784321 16 1 0 -0.924631 -0.006184 -0.443086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420487 0.000000 3 C 2.389948 1.367766 0.000000 4 C 2.837814 2.450110 1.400121 0.000000 5 C 4.234525 3.700803 2.417270 1.399200 0.000000 6 C 5.053741 4.168397 2.804267 2.429939 1.392977 7 C 4.806847 3.629403 2.419855 2.795523 2.408231 8 C 3.646798 2.344492 1.403296 2.425468 2.785247 9 H 3.938618 2.526068 2.144408 3.398633 3.870634 10 H 5.757149 4.487811 3.401784 3.882505 3.395984 11 H 6.119200 5.254304 3.890487 3.414249 2.157155 12 H 4.885678 4.589018 3.396913 2.147263 1.087160 13 H 2.550247 2.741808 2.167590 1.084638 2.152365 14 H 1.103503 2.096547 2.724221 2.896491 4.217913 15 H 1.103462 2.096454 2.724328 2.769772 4.120277 16 H 1.093170 2.013184 3.266322 3.903194 5.294090 6 7 8 9 10 6 C 0.000000 7 C 1.399454 0.000000 8 C 2.422596 1.390214 0.000000 9 H 3.415249 2.165553 1.085675 0.000000 10 H 2.159589 1.087188 2.144367 2.491550 0.000000 11 H 1.086226 2.162445 3.406879 4.316149 2.493272 12 H 2.154248 3.397319 3.872195 4.957554 4.300213 13 H 3.405751 3.879740 3.415244 4.300549 4.966845 14 H 5.127684 5.025271 3.991987 4.388020 6.004077 15 H 5.103577 5.067485 4.058066 4.500700 6.069459 16 H 6.029338 5.628316 4.354847 4.405827 6.499047 11 12 13 14 15 11 H 0.000000 12 H 2.488415 0.000000 13 H 4.300641 2.460383 0.000000 14 H 6.149606 4.753780 2.462440 0.000000 15 H 6.122970 4.619492 2.237491 1.797353 0.000000 16 H 7.108188 5.973533 3.631487 1.791532 1.791551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0308154 1.5584963 1.1999631 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0296654776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770837707 A.U. after 11 cycles Convg = 0.5346D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337106 0.001353652 0.000784659 2 8 -0.002796550 -0.001788597 0.002028740 3 6 0.002539836 0.004640603 -0.002046096 4 6 -0.001399708 -0.003616803 0.001646318 5 6 -0.000881198 -0.001720771 0.000637000 6 6 -0.000082635 0.000241371 -0.000058756 7 6 0.000689332 0.001556339 -0.000602315 8 6 -0.000443457 -0.000359245 0.000107599 9 1 -0.000096571 -0.000219047 0.000077903 10 1 -0.000476316 -0.000781463 0.000292257 11 1 -0.000092067 0.000008315 -0.000033315 12 1 0.000462581 0.000854849 -0.000381558 13 1 0.000793085 0.000900312 -0.000317038 14 1 0.002126292 0.001830348 -0.001813677 15 1 -0.000072103 -0.003307433 -0.001394800 16 1 0.000066585 0.000407570 0.001073079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640603 RMS 0.001474991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003531861 RMS 0.000822588 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 20 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.23D-04 DEPred=-1.26D-04 R=-9.72D-01 Trust test=-9.72D-01 RLast= 1.05D-01 DXMaxT set to 6.56D-02 ITU= -1 0 Eigenvalues --- 0.00848 0.01745 0.01800 0.01927 0.02208 Eigenvalues --- 0.02267 0.02519 0.02657 0.02789 0.03033 Eigenvalues --- 0.09950 0.10763 0.12810 0.13196 0.14170 Eigenvalues --- 0.15515 0.15873 0.16031 0.18705 0.19057 Eigenvalues --- 0.20369 0.21132 0.21928 0.24124 0.29746 Eigenvalues --- 0.32582 0.33701 0.33988 0.34563 0.35203 Eigenvalues --- 0.35273 0.35444 0.35658 0.35882 0.38697 Eigenvalues --- 0.41021 0.42588 0.46164 0.47003 0.48403 Eigenvalues --- 0.528141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.09845419D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.07707 0.92293 Iteration 1 RMS(Cart)= 0.03771159 RMS(Int)= 0.00129579 Iteration 2 RMS(Cart)= 0.00146011 RMS(Int)= 0.00004057 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00004054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004054 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68433 -0.00172 -0.00451 -0.00024 -0.00475 2.67958 R2 2.08532 -0.00327 -0.00789 -0.00177 -0.00966 2.07566 R3 2.08524 -0.00353 -0.00789 -0.00164 -0.00953 2.07571 R4 2.06579 -0.00105 -0.00226 -0.00038 -0.00265 2.06315 R5 2.58470 0.00017 -0.00118 0.00017 -0.00100 2.58370 R6 2.64585 -0.00003 -0.00020 -0.00044 -0.00062 2.64522 R7 2.65185 -0.00035 -0.00015 0.00022 0.00009 2.65194 R8 2.64410 -0.00029 -0.00036 0.00028 -0.00008 2.64403 R9 2.04967 -0.00039 -0.00077 -0.00011 -0.00088 2.04879 R10 2.63234 -0.00028 -0.00082 0.00017 -0.00067 2.63168 R11 2.05444 -0.00004 -0.00012 0.00003 -0.00009 2.05435 R12 2.64459 -0.00004 -0.00010 0.00059 0.00047 2.64506 R13 2.05267 -0.00008 -0.00019 0.00000 -0.00019 2.05248 R14 2.62712 -0.00006 -0.00022 -0.00022 -0.00044 2.62669 R15 2.05449 -0.00015 -0.00033 0.00005 -0.00028 2.05421 R16 2.05163 0.00001 0.00000 -0.00003 -0.00003 2.05160 A1 1.94982 -0.00074 -0.00092 -0.00321 -0.00413 1.94569 A2 1.94973 0.00031 -0.00102 0.00219 0.00117 1.95090 A3 1.84472 0.00074 0.00361 0.00049 0.00410 1.84882 A4 1.90339 0.00007 -0.00001 0.00077 0.00075 1.90414 A5 1.90740 0.00023 -0.00086 0.00294 0.00209 1.90949 A6 1.90748 -0.00060 -0.00074 -0.00320 -0.00393 1.90355 A7 2.05920 0.00148 0.00311 0.00127 0.00438 2.06359 A8 2.17374 0.00058 0.00103 0.00025 0.00107 2.17481 A9 2.01701 -0.00046 0.00002 0.00029 0.00010 2.01711 A10 2.09103 -0.00005 -0.00091 0.00105 0.00003 2.09106 A11 2.08442 0.00012 0.00079 -0.00038 0.00044 2.08485 A12 2.11084 0.00016 0.00067 0.00071 0.00133 2.11217 A13 2.08713 -0.00026 -0.00073 -0.00018 -0.00096 2.08616 A14 2.11149 -0.00005 -0.00013 -0.00014 -0.00026 2.11123 A15 2.07548 0.00012 0.00076 0.00011 0.00085 2.07634 A16 2.09596 -0.00006 -0.00039 0.00006 -0.00034 2.09562 A17 2.08003 -0.00001 -0.00030 0.00031 0.00000 2.08004 A18 2.10203 -0.00005 -0.00012 0.00040 0.00029 2.10232 A19 2.10112 0.00006 0.00040 -0.00071 -0.00030 2.10083 A20 2.10400 0.00002 0.00031 -0.00013 0.00016 2.10416 A21 2.09512 0.00009 0.00059 -0.00081 -0.00026 2.09486 A22 2.08381 -0.00010 -0.00067 0.00106 0.00036 2.08417 A23 2.09525 -0.00003 0.00012 -0.00039 -0.00022 2.09502 A24 2.06696 0.00000 -0.00011 -0.00054 -0.00066 2.06629 A25 2.12097 0.00002 0.00000 0.00092 0.00090 2.12187 D1 -1.06850 0.00087 -0.00029 0.08990 0.08961 -0.97889 D2 1.06901 0.00065 -0.00172 0.09016 0.08844 1.15745 D3 -3.14131 0.00054 -0.00096 0.08779 0.08683 -3.05448 D4 -0.17453 0.00220 0.00000 0.00000 0.00000 -0.17453 D5 3.02448 0.00073 -0.00301 -0.03216 -0.03518 2.98930 D6 -3.10112 -0.00086 -0.00874 -0.01500 -0.02374 -3.12486 D7 0.08371 -0.00156 -0.04579 -0.01922 -0.06502 0.01869 D8 -0.01923 0.00065 -0.00558 0.01841 0.01284 -0.00639 D9 -3.11758 -0.00005 -0.04262 0.01420 -0.02844 3.13717 D10 3.10607 0.00068 0.00852 0.00967 0.01818 3.12425 D11 -0.02988 0.00061 -0.00008 0.01228 0.01219 -0.01769 D12 0.01898 -0.00073 0.00560 -0.02083 -0.01523 0.00376 D13 -3.11697 -0.00080 -0.00300 -0.01822 -0.02122 -3.13819 D14 0.00961 -0.00019 0.00064 -0.00487 -0.00423 0.00538 D15 -3.10753 -0.00079 -0.02519 -0.00650 -0.03169 -3.13922 D16 3.10856 0.00051 0.03718 -0.00069 0.03648 -3.13815 D17 -0.00858 -0.00008 0.01136 -0.00232 0.00902 0.00044 D18 0.00044 -0.00019 0.00427 -0.00636 -0.00209 -0.00165 D19 3.14149 -0.00004 -0.00161 0.00086 -0.00075 3.14074 D20 3.11730 0.00042 0.03040 -0.00471 0.02568 -3.14020 D21 -0.02484 0.00057 0.02451 0.00251 0.02702 0.00219 D22 -0.00081 0.00011 -0.00426 0.00400 -0.00025 -0.00106 D23 3.11628 0.00070 0.01543 0.01004 0.02546 -3.14145 D24 3.14133 -0.00004 0.00163 -0.00322 -0.00159 3.13974 D25 -0.02477 0.00055 0.02131 0.00282 0.02412 -0.00065 D26 -0.00891 0.00035 -0.00066 0.00957 0.00892 0.00000 D27 3.12686 0.00042 0.00821 0.00688 0.01510 -3.14123 D28 -3.12616 -0.00024 -0.02022 0.00360 -0.01663 3.14039 D29 0.00961 -0.00017 -0.01135 0.00091 -0.01045 -0.00084 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.156297 0.001800 NO RMS Displacement 0.037683 0.001200 NO Predicted change in Energy=-2.734991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472049 0.159846 0.536353 2 8 0 0.881526 -0.243934 0.412092 3 6 0 1.690552 -0.141044 1.509463 4 6 0 1.342537 0.517116 2.694844 5 6 0 2.264008 0.574094 3.746171 6 6 0 3.523306 -0.008574 3.627565 7 6 0 3.864071 -0.660645 2.436830 8 6 0 2.958747 -0.728749 1.384309 9 1 0 3.205584 -1.230533 0.453751 10 1 0 4.843240 -1.120359 2.329379 11 1 0 4.232500 0.041300 4.448677 12 1 0 1.984616 1.085314 4.664001 13 1 0 0.369776 0.981483 2.811160 14 1 0 -0.978983 -0.377286 1.349354 15 1 0 -0.560572 1.240866 0.709788 16 1 0 -0.947438 -0.088893 -0.414486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417973 0.000000 3 C 2.390465 1.367235 0.000000 4 C 2.842436 2.450038 1.399792 0.000000 5 C 4.237988 3.700880 2.417258 1.399159 0.000000 6 C 5.054386 4.168173 2.804085 2.429418 1.392623 7 C 4.804889 3.628882 2.419541 2.794965 2.408143 8 C 3.644035 2.344162 1.403345 2.425245 2.785400 9 H 3.932552 2.525145 2.144023 3.398194 3.870823 10 H 5.753795 4.487681 3.401582 3.881985 3.395718 11 H 6.119895 5.253990 3.890210 3.413828 2.156930 12 H 4.891745 4.589383 3.397284 2.147718 1.087115 13 H 2.560957 2.742091 2.167702 1.084173 2.151355 14 H 1.098391 2.087520 2.684746 2.828384 4.143290 15 H 1.098417 2.091149 2.759840 2.843604 4.200293 16 H 1.091770 2.013052 3.265469 3.908857 5.297547 6 7 8 9 10 6 C 0.000000 7 C 1.399703 0.000000 8 C 2.422722 1.389983 0.000000 9 H 3.415733 2.165867 1.085658 0.000000 10 H 2.159532 1.087039 2.144255 2.492395 0.000000 11 H 1.086126 2.162405 3.406726 4.316428 2.492765 12 H 2.153684 3.397207 3.872484 4.957834 4.299672 13 H 3.404627 3.879021 3.415197 4.300256 4.966058 14 H 5.059329 4.971727 3.953538 4.363570 5.950704 15 H 5.172290 5.116238 4.089005 4.511907 6.115524 16 H 6.027618 5.622057 4.347799 4.393719 6.490351 11 12 13 14 15 11 H 0.000000 12 H 2.487833 0.000000 13 H 4.299541 2.459981 0.000000 14 H 6.077877 4.680706 2.408793 0.000000 15 H 6.196112 4.705101 2.312702 1.789561 0.000000 16 H 7.106270 5.980529 3.644934 1.787539 1.783792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0337762 1.5579924 1.2002789 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1172062341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771109710 A.U. after 11 cycles Convg = 0.5671D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359766 0.000646386 0.000000548 2 8 -0.000511063 -0.001699442 0.000553308 3 6 0.001063378 0.001551304 -0.000591509 4 6 -0.000312431 -0.000928328 0.000481711 5 6 -0.000108945 0.000108084 -0.000108316 6 6 0.000016954 -0.000199132 -0.000155552 7 6 0.000113754 0.000159792 0.000244613 8 6 -0.000341088 0.000134452 -0.000166940 9 1 0.000054427 -0.000032412 0.000015010 10 1 -0.000073151 -0.000030137 -0.000091570 11 1 -0.000054248 0.000023340 0.000021763 12 1 0.000010389 -0.000003751 -0.000019543 13 1 -0.000119986 0.000018339 -0.000134302 14 1 -0.000003562 0.000176231 -0.000095966 15 1 -0.000033650 0.000025523 0.000015479 16 1 -0.000060543 0.000049749 0.000031266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699442 RMS 0.000445975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001340822 RMS 0.000243860 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 20 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-04 DEPred=-2.73D-04 R= 9.95D-01 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.1032D-01 5.8178D-01 Trust test= 9.95D-01 RLast= 1.94D-01 DXMaxT set to 1.10D-01 ITU= 1 -1 0 Eigenvalues --- 0.00813 0.01750 0.01799 0.01927 0.02208 Eigenvalues --- 0.02271 0.02516 0.02656 0.02786 0.03094 Eigenvalues --- 0.09959 0.10724 0.12843 0.13203 0.14175 Eigenvalues --- 0.15509 0.15887 0.16037 0.18782 0.19072 Eigenvalues --- 0.20359 0.21111 0.21925 0.24130 0.29953 Eigenvalues --- 0.32631 0.33682 0.33988 0.34555 0.35204 Eigenvalues --- 0.35273 0.35441 0.35649 0.35907 0.38716 Eigenvalues --- 0.41019 0.42589 0.46165 0.46994 0.48407 Eigenvalues --- 0.532361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.11584038D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00179 -0.00546 0.00367 Iteration 1 RMS(Cart)= 0.00237064 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67958 -0.00001 -0.00003 0.00002 -0.00001 2.67957 R2 2.07566 -0.00016 -0.00005 -0.00048 -0.00052 2.07513 R3 2.07571 0.00003 -0.00005 0.00012 0.00007 2.07577 R4 2.06315 -0.00001 -0.00001 0.00001 -0.00001 2.06314 R5 2.58370 -0.00019 -0.00001 0.00013 0.00013 2.58383 R6 2.64522 -0.00016 0.00000 0.00000 0.00000 2.64522 R7 2.65194 -0.00032 0.00000 -0.00111 -0.00111 2.65083 R8 2.64403 -0.00021 0.00000 -0.00060 -0.00060 2.64342 R9 2.04879 0.00010 0.00000 0.00014 0.00014 2.04892 R10 2.63168 0.00005 0.00000 0.00033 0.00032 2.63200 R11 2.05435 -0.00002 0.00000 -0.00008 -0.00008 2.05427 R12 2.64506 -0.00008 0.00000 -0.00051 -0.00051 2.64454 R13 2.05248 -0.00002 0.00000 -0.00003 -0.00003 2.05245 R14 2.62669 0.00007 0.00000 0.00053 0.00053 2.62722 R15 2.05421 -0.00004 0.00000 -0.00014 -0.00015 2.05406 R16 2.05160 0.00001 0.00000 0.00002 0.00002 2.05162 A1 1.94569 0.00014 -0.00001 0.00096 0.00095 1.94664 A2 1.95090 -0.00002 0.00000 -0.00010 -0.00010 1.95080 A3 1.84882 0.00010 0.00002 0.00051 0.00054 1.84936 A4 1.90414 -0.00011 0.00000 -0.00070 -0.00070 1.90345 A5 1.90949 -0.00005 0.00000 -0.00015 -0.00015 1.90934 A6 1.90355 -0.00007 -0.00001 -0.00052 -0.00053 1.90301 A7 2.06359 -0.00058 0.00002 -0.00137 -0.00135 2.06224 A8 2.17481 -0.00047 0.00001 -0.00156 -0.00155 2.17325 A9 2.01711 0.00027 0.00000 0.00091 0.00091 2.01802 A10 2.09106 0.00021 0.00000 0.00063 0.00063 2.09169 A11 2.08485 -0.00002 0.00000 -0.00007 -0.00006 2.08479 A12 2.11217 -0.00014 0.00001 -0.00093 -0.00093 2.11124 A13 2.08616 0.00017 0.00000 0.00100 0.00099 2.08716 A14 2.11123 -0.00007 0.00000 -0.00031 -0.00031 2.11092 A15 2.07634 0.00003 0.00000 0.00034 0.00035 2.07668 A16 2.09562 0.00004 0.00000 -0.00003 -0.00003 2.09558 A17 2.08004 0.00004 0.00000 0.00019 0.00019 2.08023 A18 2.10232 -0.00008 0.00000 -0.00068 -0.00068 2.10164 A19 2.10083 0.00005 0.00000 0.00049 0.00049 2.10132 A20 2.10416 -0.00002 0.00000 0.00004 0.00005 2.10420 A21 2.09486 0.00012 0.00000 0.00086 0.00086 2.09572 A22 2.08417 -0.00010 0.00000 -0.00090 -0.00091 2.08326 A23 2.09502 -0.00013 0.00000 -0.00049 -0.00049 2.09454 A24 2.06629 0.00013 0.00000 0.00095 0.00095 2.06724 A25 2.12187 0.00000 0.00000 -0.00046 -0.00046 2.12141 D1 -0.97889 0.00007 0.00016 0.00377 0.00393 -0.97496 D2 1.15745 0.00001 0.00015 0.00349 0.00364 1.16109 D3 -3.05448 -0.00002 0.00015 0.00312 0.00327 -3.05121 D4 -0.17453 0.00134 0.00000 0.00000 0.00000 -0.17453 D5 2.98930 0.00096 -0.00007 0.00090 0.00082 2.99012 D6 -3.12486 -0.00022 -0.00008 0.00052 0.00044 -3.12442 D7 0.01869 -0.00025 -0.00030 -0.00026 -0.00056 0.01813 D8 -0.00639 0.00018 0.00000 -0.00041 -0.00041 -0.00680 D9 3.13717 0.00014 -0.00022 -0.00120 -0.00142 3.13575 D10 3.12425 0.00018 0.00007 -0.00008 -0.00001 3.12424 D11 -0.01769 0.00020 0.00002 -0.00061 -0.00059 -0.01828 D12 0.00376 -0.00017 0.00000 0.00080 0.00080 0.00456 D13 -3.13819 -0.00015 -0.00005 0.00027 0.00022 -3.13797 D14 0.00538 -0.00010 -0.00001 -0.00080 -0.00081 0.00458 D15 -3.13922 -0.00005 -0.00016 0.00001 -0.00015 -3.13937 D16 -3.13815 -0.00006 0.00021 -0.00003 0.00018 -3.13796 D17 0.00044 -0.00002 0.00006 0.00078 0.00084 0.00128 D18 -0.00165 0.00001 0.00001 0.00159 0.00161 -0.00004 D19 3.14074 0.00003 -0.00001 0.00071 0.00070 3.14143 D20 -3.14020 -0.00004 0.00017 0.00077 0.00094 -3.13926 D21 0.00219 -0.00002 0.00015 -0.00011 0.00003 0.00222 D22 -0.00106 0.00001 -0.00002 -0.00119 -0.00120 -0.00227 D23 -3.14145 0.00005 0.00011 -0.00065 -0.00055 3.14119 D24 3.13974 -0.00002 0.00000 -0.00030 -0.00030 3.13944 D25 -0.00065 0.00002 0.00013 0.00023 0.00036 -0.00029 D26 0.00000 0.00007 0.00001 0.00000 0.00001 0.00001 D27 -3.14123 0.00006 0.00006 0.00055 0.00061 -3.14062 D28 3.14039 0.00003 -0.00011 -0.00053 -0.00064 3.13975 D29 -0.00084 0.00001 -0.00006 0.00002 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008251 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-2.125872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471157 0.160334 0.538202 2 8 0 0.881959 -0.244172 0.411349 3 6 0 1.691484 -0.142096 1.508511 4 6 0 1.342167 0.515996 2.693545 5 6 0 2.262693 0.573694 3.745236 6 6 0 3.522161 -0.009184 3.627470 7 6 0 3.864281 -0.660166 2.436845 8 6 0 2.959616 -0.728547 1.383404 9 1 0 3.207848 -1.230208 0.453135 10 1 0 4.843421 -1.119711 2.329196 11 1 0 4.230269 0.040904 4.449484 12 1 0 1.982752 1.084860 4.662880 13 1 0 0.369033 0.980253 2.807831 14 1 0 -0.976735 -0.373683 1.353720 15 1 0 -0.558789 1.241868 0.709092 16 1 0 -0.949583 -0.090142 -0.410651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417970 0.000000 3 C 2.389555 1.367302 0.000000 4 C 2.839038 2.449095 1.399790 0.000000 5 C 4.234367 3.700018 2.416935 1.398839 0.000000 6 C 5.051624 4.167652 2.803397 2.429075 1.392794 7 C 4.803550 3.629041 2.418936 2.794693 2.408191 8 C 3.643443 2.344391 1.402760 2.425179 2.785639 9 H 3.933945 2.526613 2.144100 3.398445 3.871086 10 H 5.752470 4.487526 3.400583 3.881632 3.396019 11 H 6.116845 5.253474 3.889505 3.413234 2.156661 12 H 4.887677 4.588420 3.397103 2.147612 1.087074 13 H 2.555269 2.739606 2.167205 1.084244 2.151735 14 H 1.098113 2.087960 2.682719 2.822050 4.136516 15 H 1.098452 2.091105 2.760100 2.842284 4.198260 16 H 1.091766 2.013443 3.265136 3.905836 5.294411 6 7 8 9 10 6 C 0.000000 7 C 1.399433 0.000000 8 C 2.422762 1.390264 0.000000 9 H 3.415566 2.165862 1.085671 0.000000 10 H 2.159749 1.086961 2.143888 2.491367 0.000000 11 H 1.086109 2.162444 3.406973 4.316466 2.493713 12 H 2.153784 3.397131 3.872683 4.958059 4.299958 13 H 3.404851 3.878835 3.414690 4.299953 4.965792 14 H 5.053995 4.968971 3.952425 4.365252 5.948304 15 H 5.170707 5.115311 4.088569 4.512674 6.114382 16 H 6.025734 5.621961 4.348336 4.396602 6.490429 11 12 13 14 15 11 H 0.000000 12 H 2.487310 0.000000 13 H 4.299598 2.460943 0.000000 14 H 6.071946 4.672950 2.399724 0.000000 15 H 6.194184 4.702821 2.309546 1.788919 0.000000 16 H 7.104150 5.976616 3.639110 1.787215 1.783479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0323438 1.5592363 1.2009261 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1681208602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771111870 A.U. after 8 cycles Convg = 0.6243D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283784 0.000837096 -0.000278680 2 8 -0.000606262 -0.001792929 0.000617555 3 6 0.000684665 0.001791651 -0.000717517 4 6 -0.000356697 -0.000847129 0.000428623 5 6 -0.000016683 -0.000007453 -0.000014694 6 6 -0.000002493 -0.000011228 -0.000011310 7 6 -0.000004384 0.000007696 -0.000001102 8 6 0.000034666 -0.000016734 -0.000015302 9 1 0.000006848 0.000002576 0.000003226 10 1 0.000000598 -0.000015247 -0.000008672 11 1 0.000000537 0.000000710 -0.000001950 12 1 0.000003687 0.000003854 0.000004342 13 1 -0.000009957 0.000004302 -0.000020428 14 1 -0.000005314 0.000002381 0.000008256 15 1 -0.000001479 0.000028932 0.000007084 16 1 -0.000011515 0.000011524 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792929 RMS 0.000457563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001313771 RMS 0.000204428 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 20 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.16D-06 DEPred=-2.13D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 8.22D-03 DXNew= 1.8553D-01 2.4667D-02 Trust test= 1.02D+00 RLast= 8.22D-03 DXMaxT set to 1.10D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00828 0.01747 0.01799 0.01928 0.02209 Eigenvalues --- 0.02266 0.02518 0.02666 0.02788 0.03067 Eigenvalues --- 0.09942 0.10688 0.12559 0.13209 0.14060 Eigenvalues --- 0.15453 0.15812 0.16017 0.18797 0.19052 Eigenvalues --- 0.20369 0.21030 0.21923 0.24130 0.30631 Eigenvalues --- 0.32583 0.33727 0.33990 0.34568 0.35202 Eigenvalues --- 0.35273 0.35456 0.35680 0.35855 0.38708 Eigenvalues --- 0.41088 0.42628 0.46178 0.46899 0.48414 Eigenvalues --- 0.535041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.07171401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01402 -0.01931 -0.00180 0.00709 Iteration 1 RMS(Cart)= 0.00014522 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67957 -0.00003 -0.00001 -0.00008 -0.00009 2.67948 R2 2.07513 0.00001 -0.00002 0.00004 0.00002 2.07515 R3 2.07577 0.00003 -0.00001 0.00008 0.00007 2.07584 R4 2.06314 0.00000 0.00000 0.00001 0.00001 2.06315 R5 2.58383 -0.00001 0.00000 -0.00003 -0.00003 2.58380 R6 2.64522 0.00002 0.00000 0.00006 0.00006 2.64528 R7 2.65083 0.00003 -0.00002 0.00009 0.00007 2.65091 R8 2.64342 -0.00002 -0.00001 -0.00005 -0.00006 2.64336 R9 2.04892 0.00001 0.00000 0.00002 0.00002 2.04895 R10 2.63200 0.00001 0.00000 0.00001 0.00002 2.63202 R11 2.05427 0.00001 0.00000 0.00002 0.00001 2.05429 R12 2.64454 0.00000 -0.00001 0.00000 -0.00001 2.64454 R13 2.05245 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.62722 -0.00001 0.00001 -0.00003 -0.00002 2.62720 R15 2.05406 0.00001 0.00000 0.00002 0.00002 2.05408 R16 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 A1 1.94664 0.00000 0.00003 -0.00002 0.00001 1.94665 A2 1.95080 0.00000 -0.00002 0.00001 -0.00001 1.95079 A3 1.84936 0.00002 0.00001 0.00009 0.00010 1.84946 A4 1.90345 0.00000 -0.00001 -0.00003 -0.00005 1.90340 A5 1.90934 0.00000 -0.00002 0.00002 0.00001 1.90935 A6 1.90301 -0.00001 0.00001 -0.00006 -0.00006 1.90296 A7 2.06224 0.00001 -0.00002 0.00007 0.00005 2.06229 A8 2.17325 0.00000 -0.00002 0.00001 -0.00001 2.17324 A9 2.01802 0.00000 0.00001 -0.00001 0.00001 2.01802 A10 2.09169 0.00001 0.00000 0.00000 0.00000 2.09169 A11 2.08479 0.00000 0.00000 0.00001 0.00001 2.08480 A12 2.11124 -0.00002 -0.00001 -0.00015 -0.00017 2.11107 A13 2.08716 0.00002 0.00001 0.00014 0.00015 2.08731 A14 2.11092 0.00000 0.00000 -0.00002 -0.00003 2.11089 A15 2.07668 0.00000 0.00001 0.00002 0.00002 2.07671 A16 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A17 2.08023 0.00001 0.00000 0.00004 0.00004 2.08027 A18 2.10164 -0.00001 -0.00001 -0.00003 -0.00004 2.10160 A19 2.10132 0.00000 0.00001 -0.00001 0.00000 2.10132 A20 2.10420 0.00000 0.00000 0.00000 0.00001 2.10421 A21 2.09572 0.00001 0.00002 0.00005 0.00006 2.09578 A22 2.08326 -0.00001 -0.00002 -0.00005 -0.00007 2.08319 A23 2.09454 -0.00001 0.00000 -0.00003 -0.00004 2.09450 A24 2.06724 0.00002 0.00002 0.00008 0.00010 2.06734 A25 2.12141 0.00000 -0.00001 -0.00005 -0.00006 2.12135 D1 -0.97496 0.00000 -0.00042 0.00014 -0.00028 -0.97525 D2 1.16109 -0.00001 -0.00043 0.00008 -0.00035 1.16074 D3 -3.05121 -0.00001 -0.00042 0.00006 -0.00036 -3.05157 D4 -0.17453 0.00131 0.00000 0.00000 0.00000 -0.17453 D5 2.99012 0.00091 0.00017 0.00006 0.00024 2.99036 D6 -3.12442 -0.00023 0.00006 -0.00004 0.00003 -3.12439 D7 0.01813 -0.00025 -0.00002 0.00001 0.00000 0.01813 D8 -0.00680 0.00019 -0.00012 -0.00010 -0.00022 -0.00702 D9 3.13575 0.00016 -0.00020 -0.00005 -0.00025 3.13551 D10 3.12424 0.00020 -0.00003 0.00000 -0.00003 3.12421 D11 -0.01828 0.00023 -0.00007 0.00011 0.00004 -0.01825 D12 0.00456 -0.00018 0.00013 0.00006 0.00019 0.00475 D13 -3.13797 -0.00015 0.00009 0.00017 0.00026 -3.13771 D14 0.00458 -0.00008 0.00002 0.00009 0.00011 0.00468 D15 -3.13937 -0.00005 -0.00003 0.00002 0.00000 -3.13937 D16 -3.13796 -0.00005 0.00010 0.00004 0.00013 -3.13783 D17 0.00128 -0.00003 0.00005 -0.00003 0.00002 0.00130 D18 -0.00004 -0.00004 0.00007 -0.00003 0.00004 -0.00001 D19 3.14143 0.00001 0.00000 -0.00009 -0.00009 3.14134 D20 -3.13926 -0.00006 0.00011 0.00004 0.00015 -3.13911 D21 0.00222 -0.00001 0.00005 -0.00003 0.00002 0.00224 D22 -0.00227 0.00004 -0.00005 -0.00002 -0.00007 -0.00234 D23 3.14119 0.00006 -0.00002 0.00002 0.00000 3.14119 D24 3.13944 -0.00001 0.00002 0.00005 0.00006 3.13950 D25 -0.00029 0.00001 0.00004 0.00009 0.00013 -0.00016 D26 0.00001 0.00007 -0.00005 0.00000 -0.00005 -0.00003 D27 -3.14062 0.00004 -0.00001 -0.00011 -0.00012 -3.14074 D28 3.13975 0.00005 -0.00008 -0.00003 -0.00011 3.13964 D29 -0.00088 0.00002 -0.00003 -0.00015 -0.00018 -0.00106 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.885487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3673 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3994 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3903 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.5343 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.7726 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9603 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0594 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3971 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.0346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1575 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5183 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.6239 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8448 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4496 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.9651 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.5852 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9466 -DE/DX = 0.0 ! ! A15 A(4,5,12) 118.9853 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.068 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1882 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4153 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3965 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5618 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0759 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3622 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.008 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.444 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5479 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -55.8612 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 66.5254 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -174.8216 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -10.0 -DE/DX = 0.0013 ! ! D5 D(1,2,3,8) 171.3214 -DE/DX = 0.0009 ! ! D6 D(2,3,4,5) -179.0161 -DE/DX = -0.0002 ! ! D7 D(2,3,4,13) 1.0389 -DE/DX = -0.0003 ! ! D8 D(8,3,4,5) -0.3896 -DE/DX = 0.0002 ! ! D9 D(8,3,4,13) 179.6653 -DE/DX = 0.0002 ! ! D10 D(2,3,8,7) 179.0058 -DE/DX = 0.0002 ! ! D11 D(2,3,8,9) -1.0474 -DE/DX = 0.0002 ! ! D12 D(4,3,8,7) 0.261 -DE/DX = -0.0002 ! ! D13 D(4,3,8,9) -179.7923 -DE/DX = -0.0002 ! ! D14 D(3,4,5,6) 0.2622 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) -179.8725 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.792 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) 0.0732 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0025 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9909 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.8663 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.1271 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.13 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.977 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.8766 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0164 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0008 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9442 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.8946 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03881417 RMS(Int)= 0.01338502 Iteration 2 RMS(Cart)= 0.00181509 RMS(Int)= 0.01333223 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.01333223 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333223 Iteration 1 RMS(Cart)= 0.01597877 RMS(Int)= 0.00544765 Iteration 2 RMS(Cart)= 0.00655644 RMS(Int)= 0.00606914 Iteration 3 RMS(Cart)= 0.00268092 RMS(Int)= 0.00662446 Iteration 4 RMS(Cart)= 0.00109508 RMS(Int)= 0.00688834 Iteration 5 RMS(Cart)= 0.00044715 RMS(Int)= 0.00700140 Iteration 6 RMS(Cart)= 0.00018255 RMS(Int)= 0.00704839 Iteration 7 RMS(Cart)= 0.00007453 RMS(Int)= 0.00706771 Iteration 8 RMS(Cart)= 0.00003042 RMS(Int)= 0.00707561 Iteration 9 RMS(Cart)= 0.00001242 RMS(Int)= 0.00707885 Iteration 10 RMS(Cart)= 0.00000507 RMS(Int)= 0.00708017 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00708071 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00708093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478163 0.128916 0.538478 2 8 0 0.902496 -0.160621 0.391975 3 6 0 1.693352 -0.111680 1.506366 4 6 0 1.363781 0.570076 2.684076 5 6 0 2.278013 0.599300 3.742395 6 6 0 3.518270 -0.024745 3.634877 7 6 0 3.849284 -0.683248 2.445591 8 6 0 2.950123 -0.723858 1.386006 9 1 0 3.192800 -1.226585 0.454853 10 1 0 4.816508 -1.168462 2.342590 11 1 0 4.222456 0.004889 4.461258 12 1 0 2.009735 1.124021 4.655886 13 1 0 0.408579 1.072540 2.788306 14 1 0 -0.949513 -0.521389 1.288234 15 1 0 -0.647341 1.178661 0.816744 16 1 0 -0.928960 -0.057816 -0.438386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418278 0.000000 3 C 2.389597 1.367376 0.000000 4 C 2.861987 2.449577 1.400146 0.000000 5 C 4.252394 3.700654 2.418087 1.398825 0.000000 6 C 5.057942 4.168591 2.805074 2.428921 1.392563 7 C 4.798280 3.629606 2.420098 2.793819 2.407389 8 C 3.632997 2.344804 1.403110 2.423991 2.784789 9 H 3.914121 2.526999 2.144070 3.397460 3.870223 10 H 5.742086 4.487776 3.401494 3.880780 3.395349 11 H 6.123675 5.254387 3.891187 3.413185 2.156605 12 H 4.912527 4.588814 3.398018 2.147590 1.087092 13 H 2.595855 2.739898 2.167115 1.084318 2.151517 14 H 1.098727 2.088868 2.683315 2.913933 4.206635 15 H 1.099098 2.091913 2.760327 2.811035 4.177654 16 H 1.091948 2.013529 3.265193 3.924370 5.309935 6 7 8 9 10 6 C 0.000000 7 C 1.399141 0.000000 8 C 2.422596 1.390274 0.000000 9 H 3.415099 2.165462 1.085666 0.000000 10 H 2.159517 1.086998 2.143857 2.490654 0.000000 11 H 1.086122 2.162337 3.406916 4.316016 2.493673 12 H 2.153555 3.396404 3.871834 4.957183 4.299394 13 H 3.404541 3.877976 3.413640 4.299170 4.964937 14 H 5.070945 4.939042 3.906112 4.283758 5.897234 15 H 5.171303 5.132201 4.109182 4.545641 6.139287 16 H 6.030789 5.616058 4.338121 4.376391 6.479025 11 12 13 14 15 11 H 0.000000 12 H 2.487261 0.000000 13 H 4.299338 2.460530 0.000000 14 H 6.090510 4.775522 2.575896 0.000000 15 H 6.194767 4.669267 2.239037 1.789910 0.000000 16 H 7.109678 5.998689 3.671274 1.787886 1.784246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0318295 1.5542461 1.2012588 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0329387933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770413242 A.U. after 12 cycles Convg = 0.6789D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025054 0.001980394 0.000228512 2 8 -0.001522657 -0.003896210 0.000716249 3 6 0.004195842 0.005693259 -0.001608064 4 6 -0.001327920 -0.002571781 0.000960057 5 6 -0.000611159 0.000129671 -0.000041284 6 6 0.000332759 0.000016336 -0.000256111 7 6 0.000324931 0.000023171 0.000123192 8 6 -0.001006587 -0.001054802 0.000247879 9 1 -0.000049394 -0.000105120 0.000020589 10 1 -0.000000532 0.000006584 -0.000003532 11 1 -0.000036623 -0.000082209 0.000029044 12 1 -0.000001107 0.000021612 -0.000008857 13 1 -0.000279500 -0.000247314 0.000030439 14 1 0.000493700 0.000403583 0.000127617 15 1 -0.000402818 -0.000488619 -0.000674035 16 1 -0.000083883 0.000171444 0.000108306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693259 RMS 0.001355984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003317757 RMS 0.000609152 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 21 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00827 0.01748 0.01799 0.01928 0.02210 Eigenvalues --- 0.02266 0.02519 0.02666 0.02789 0.03075 Eigenvalues --- 0.09941 0.10689 0.12559 0.13210 0.14059 Eigenvalues --- 0.15450 0.15812 0.16017 0.18797 0.19043 Eigenvalues --- 0.20338 0.21028 0.21924 0.24118 0.30617 Eigenvalues --- 0.32563 0.33727 0.33989 0.34565 0.35201 Eigenvalues --- 0.35273 0.35455 0.35678 0.35853 0.38701 Eigenvalues --- 0.41088 0.42620 0.46174 0.46899 0.48409 Eigenvalues --- 0.534951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-3.37960316D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.00607 1.00607 Iteration 1 RMS(Cart)= 0.06656390 RMS(Int)= 0.00492993 Iteration 2 RMS(Cart)= 0.00497904 RMS(Int)= 0.00362942 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00362942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00362942 Iteration 1 RMS(Cart)= 0.03888322 RMS(Int)= 0.01340897 Iteration 2 RMS(Cart)= 0.01618176 RMS(Int)= 0.01492797 Iteration 3 RMS(Cart)= 0.00664163 RMS(Int)= 0.01629585 Iteration 4 RMS(Cart)= 0.00271639 RMS(Int)= 0.01694677 Iteration 5 RMS(Cart)= 0.00110980 RMS(Int)= 0.01722581 Iteration 6 RMS(Cart)= 0.00045325 RMS(Int)= 0.01734181 Iteration 7 RMS(Cart)= 0.00018509 RMS(Int)= 0.01738952 Iteration 8 RMS(Cart)= 0.00007558 RMS(Int)= 0.01740905 Iteration 9 RMS(Cart)= 0.00003086 RMS(Int)= 0.01741703 Iteration 10 RMS(Cart)= 0.00001260 RMS(Int)= 0.01742030 Iteration 11 RMS(Cart)= 0.00000514 RMS(Int)= 0.01742163 Iteration 12 RMS(Cart)= 0.00000210 RMS(Int)= 0.01742217 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.01742239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68016 0.00041 -0.00058 -0.00010 0.00333 2.68349 R2 2.07629 -0.00036 -0.00064 -0.00050 0.00575 2.08205 R3 2.07699 -0.00058 -0.00130 0.00014 0.00579 2.08278 R4 2.06348 -0.00009 -0.00034 0.00000 0.00169 2.06518 R5 2.58397 0.00055 -0.00027 0.00007 0.00083 2.58479 R6 2.64589 -0.00035 -0.00067 0.00007 0.00008 2.64598 R7 2.65149 -0.00037 0.00045 -0.00102 0.00007 2.65156 R8 2.64340 -0.00032 0.00063 -0.00067 0.00021 2.64361 R9 2.04906 0.00014 -0.00028 0.00016 0.00057 2.04963 R10 2.63156 0.00048 0.00011 0.00033 0.00064 2.63220 R11 2.05431 0.00001 0.00004 -0.00006 0.00009 2.05440 R12 2.64399 0.00008 0.00107 -0.00053 0.00017 2.64416 R13 2.05247 0.00000 0.00001 -0.00004 0.00014 2.05261 R14 2.62724 0.00021 -0.00055 0.00051 0.00021 2.62745 R15 2.05413 0.00000 0.00008 -0.00013 0.00025 2.05437 R16 2.05161 0.00002 -0.00002 0.00001 0.00001 2.05162 A1 1.94688 -0.00049 -0.00119 0.00098 0.00107 1.94794 A2 1.95085 0.00068 0.00005 -0.00013 0.00036 1.95122 A3 1.84894 0.00017 -0.00012 0.00064 -0.00263 1.84630 A4 1.90339 -0.00007 0.00076 -0.00075 -0.00002 1.90337 A5 1.90937 0.00027 0.00012 -0.00016 0.00021 1.90958 A6 1.90316 -0.00056 0.00039 -0.00057 0.00097 1.90413 A7 2.06184 -0.00037 0.00176 -0.00130 -0.00228 2.05955 A8 2.17341 -0.00082 0.00141 -0.00154 -0.00093 2.17248 A9 2.01809 0.00040 -0.00099 0.00092 0.00012 2.01821 A10 2.08913 0.00054 0.00194 0.00054 0.00071 2.08984 A11 2.08600 -0.00011 -0.00116 -0.00001 -0.00054 2.08546 A12 2.11045 -0.00007 0.00172 -0.00111 0.00030 2.11076 A13 2.08672 0.00017 -0.00056 0.00112 0.00024 2.08696 A14 2.11100 -0.00014 0.00023 -0.00033 0.00010 2.11110 A15 2.07664 0.00005 -0.00031 0.00036 -0.00020 2.07645 A16 2.09552 0.00009 0.00009 -0.00003 0.00010 2.09562 A17 2.07973 0.00011 0.00031 0.00020 0.00015 2.07988 A18 2.10188 -0.00006 0.00044 -0.00071 0.00004 2.10192 A19 2.10155 -0.00005 -0.00073 0.00051 -0.00017 2.10138 A20 2.10431 -0.00018 -0.00016 0.00005 -0.00016 2.10416 A21 2.09572 0.00008 -0.00087 0.00093 -0.00003 2.09569 A22 2.08315 0.00009 0.00103 -0.00098 0.00016 2.08331 A23 2.09575 -0.00021 -0.00073 -0.00048 -0.00021 2.09554 A24 2.06669 0.00010 -0.00040 0.00103 0.00010 2.06679 A25 2.12073 0.00011 0.00114 -0.00054 0.00012 2.12085 D1 -0.97539 0.00061 -0.00353 0.00325 -0.00107 -0.97645 D2 1.16080 0.00066 -0.00338 0.00290 -0.00006 1.16075 D3 -3.05155 0.00046 -0.00295 0.00253 -0.00029 -3.05184 D4 -0.34906 0.00332 0.17559 0.00000 0.00000 -0.34906 D5 2.86989 0.00147 0.12014 0.00124 0.00141 2.87129 D6 -3.09358 -0.00097 -0.03148 0.00053 0.00417 -3.08940 D7 0.05182 -0.00095 -0.03333 -0.00050 0.00146 0.05328 D8 -0.03228 0.00094 0.02605 -0.00075 0.00268 -0.02960 D9 3.11311 0.00096 0.02420 -0.00177 -0.00003 3.11308 D10 3.09800 0.00071 0.02641 -0.00015 -0.00099 3.09701 D11 -0.04829 0.00089 0.03078 -0.00068 0.00811 -0.04017 D12 0.02977 -0.00098 -0.02617 0.00113 0.00042 0.03019 D13 -3.11652 -0.00079 -0.02180 0.00060 0.00953 -3.10699 D14 0.01506 -0.00033 -0.00974 -0.00068 -0.00168 0.01339 D15 -3.13264 -0.00022 -0.00662 -0.00013 -0.00218 -3.13482 D16 -3.13028 -0.00035 -0.00791 0.00032 0.00100 -3.12928 D17 0.00520 -0.00024 -0.00480 0.00088 0.00049 0.00570 D18 0.00496 -0.00026 -0.00665 0.00169 -0.00244 0.00252 D19 3.13952 0.00008 0.00123 0.00061 -0.00029 3.13922 D20 -3.13046 -0.00038 -0.00980 0.00113 -0.00192 -3.13238 D21 0.00410 -0.00003 -0.00193 0.00004 0.00022 0.00432 D22 -0.00767 0.00023 0.00665 -0.00130 0.00558 -0.00209 D23 3.13299 0.00035 0.00881 -0.00061 -0.00133 3.13165 D24 3.14096 -0.00012 -0.00123 -0.00021 0.00344 -3.13879 D25 -0.00157 0.00000 0.00093 0.00048 -0.00348 -0.00505 D26 -0.00970 0.00040 0.00976 -0.00010 -0.00459 -0.01429 D27 3.13673 0.00021 -6.31605 0.00044 -0.01398 3.12275 D28 3.13282 0.00028 0.00762 -0.00078 0.00228 3.13510 D29 -0.00393 0.00009 0.00311 -0.00024 -0.00711 -0.01104 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.008965 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-3.076010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478357 0.130023 0.539519 2 8 0 0.903353 -0.162062 0.390913 3 6 0 1.693392 -0.114703 1.506488 4 6 0 1.362365 0.567271 2.683717 5 6 0 2.277340 0.599347 3.741458 6 6 0 3.518532 -0.023658 3.634313 7 6 0 3.848622 -0.686540 2.447103 8 6 0 2.950262 -0.726869 1.386682 9 1 0 3.196940 -1.221841 0.452427 10 1 0 4.816951 -1.169841 2.344113 11 1 0 4.223347 0.008461 4.460161 12 1 0 2.009090 1.125867 4.653979 13 1 0 0.406737 1.069740 2.787133 14 1 0 -0.952483 -0.522188 1.290336 15 1 0 -0.646293 1.182635 0.819813 16 1 0 -0.928376 -0.055643 -0.438908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420042 0.000000 3 C 2.389857 1.367813 0.000000 4 C 2.859551 2.449402 1.400191 0.000000 5 C 4.250476 3.700505 2.417840 1.398936 0.000000 6 C 5.057321 4.168688 2.804829 2.429379 1.392901 7 C 4.798792 3.630097 2.420076 2.794548 2.407860 8 C 3.634196 2.345293 1.403148 2.424564 2.785075 9 H 3.917005 2.527342 2.144168 3.397828 3.870415 10 H 5.743387 4.488525 3.401698 3.881630 3.395913 11 H 6.123091 5.254543 3.891019 3.413684 2.156995 12 H 4.909978 4.588589 3.397849 2.147607 1.087141 13 H 2.591955 2.739678 2.167589 1.084619 2.152013 14 H 1.101772 2.093510 2.685782 2.913238 4.206851 15 H 1.102162 2.096084 2.762017 2.808473 4.174190 16 H 1.092844 2.013742 3.265229 3.922538 5.308586 6 7 8 9 10 6 C 0.000000 7 C 1.399229 0.000000 8 C 2.422660 1.390384 0.000000 9 H 3.415181 2.165633 1.085670 0.000000 10 H 2.159687 1.087128 2.144161 2.491107 0.000000 11 H 1.086196 2.162371 3.407012 4.316143 2.493677 12 H 2.153959 3.396910 3.872165 4.957394 4.299982 13 H 3.405364 3.879010 3.414468 4.299701 4.966083 14 H 5.072745 4.941228 3.909296 4.290608 5.900532 15 H 5.169364 5.132850 4.111296 4.548287 6.140413 16 H 6.030517 5.616653 4.339027 4.378667 6.480387 11 12 13 14 15 11 H 0.000000 12 H 2.487789 0.000000 13 H 4.300216 2.460854 0.000000 14 H 6.092504 4.775050 2.573348 0.000000 15 H 6.192271 4.664238 2.234271 1.794872 0.000000 16 H 7.109517 5.996847 3.668291 1.791237 1.788095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0276711 1.5545244 1.2011897 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9610610465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770382637 A.U. after 9 cycles Convg = 0.5001D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309229 0.002206498 0.000782918 2 8 -0.002657713 -0.003607804 0.001435167 3 6 0.004059867 0.005726738 -0.001847328 4 6 -0.001160770 -0.002530365 0.001074505 5 6 -0.000487233 0.000064453 -0.000094699 6 6 -0.000011958 -0.000297051 -0.000107716 7 6 0.000509768 0.000529764 -0.000056214 8 6 -0.000898874 -0.000680152 0.000218229 9 1 -0.000223917 -0.000482938 0.000180513 10 1 -0.000105883 -0.000000499 0.000019596 11 1 -0.000095920 -0.000093650 0.000009982 12 1 0.000043525 0.000011305 -0.000030311 13 1 -0.000053723 -0.000387148 0.000035184 14 1 0.001477288 0.001542023 -0.001172272 15 1 -0.000060128 -0.002387248 -0.001208748 16 1 -0.000025100 0.000386075 0.000761194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726738 RMS 0.001485023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003319906 RMS 0.000746504 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 21 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.06D-05 DEPred=-3.08D-05 R=-9.95D-01 Trust test=-9.95D-01 RLast= 2.52D-02 DXMaxT set to 5.52D-02 ITU= -1 0 Eigenvalues --- 0.00828 0.01743 0.01797 0.01936 0.02211 Eigenvalues --- 0.02278 0.02518 0.02670 0.02787 0.03076 Eigenvalues --- 0.09938 0.10690 0.12557 0.13206 0.14064 Eigenvalues --- 0.15465 0.15812 0.16016 0.18830 0.19020 Eigenvalues --- 0.20315 0.21078 0.21923 0.24155 0.30584 Eigenvalues --- 0.32400 0.33517 0.34130 0.34526 0.35201 Eigenvalues --- 0.35281 0.35436 0.35614 0.35859 0.38549 Eigenvalues --- 0.41237 0.42613 0.46051 0.46895 0.48333 Eigenvalues --- 0.534191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.88493772D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.17953 1.17953 Iteration 1 RMS(Cart)= 0.02844961 RMS(Int)= 0.00081475 Iteration 2 RMS(Cart)= 0.00089510 RMS(Int)= 0.00003471 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003470 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68349 -0.00079 -0.00393 0.00161 -0.00233 2.68117 R2 2.08205 -0.00235 -0.00679 -0.00024 -0.00703 2.07502 R3 2.08278 -0.00258 -0.00683 0.00035 -0.00648 2.07630 R4 2.06518 -0.00073 -0.00200 0.00021 -0.00179 2.06338 R5 2.58479 0.00049 -0.00097 0.00186 0.00088 2.58568 R6 2.64598 -0.00036 -0.00010 -0.00031 -0.00039 2.64558 R7 2.65156 -0.00048 -0.00008 -0.00123 -0.00131 2.65025 R8 2.64361 -0.00042 -0.00025 -0.00076 -0.00100 2.64261 R9 2.04963 -0.00013 -0.00067 0.00040 -0.00027 2.04936 R10 2.63220 0.00015 -0.00075 0.00142 0.00066 2.63287 R11 2.05440 -0.00003 -0.00011 0.00006 -0.00005 2.05435 R12 2.64416 -0.00004 -0.00019 0.00004 -0.00017 2.64399 R13 2.05261 -0.00006 -0.00017 0.00005 -0.00012 2.05249 R14 2.62745 0.00014 -0.00025 0.00089 0.00064 2.62809 R15 2.05437 -0.00010 -0.00029 0.00009 -0.00020 2.05417 R16 2.05162 0.00001 -0.00001 -0.00003 -0.00004 2.05158 A1 1.94794 -0.00075 -0.00126 -0.00201 -0.00327 1.94467 A2 1.95122 0.00058 -0.00043 0.00256 0.00213 1.95335 A3 1.84630 0.00061 0.00311 0.00055 0.00366 1.84996 A4 1.90337 -0.00002 0.00002 -0.00018 -0.00015 1.90322 A5 1.90958 0.00026 -0.00024 0.00239 0.00215 1.91173 A6 1.90413 -0.00067 -0.00115 -0.00333 -0.00448 1.89965 A7 2.05955 0.00031 0.00269 -0.00226 0.00044 2.05999 A8 2.17248 -0.00044 0.00110 -0.00342 -0.00249 2.16999 A9 2.01821 0.00022 -0.00014 0.00271 0.00240 2.02061 A10 2.08984 0.00034 -0.00084 0.00282 0.00184 2.09168 A11 2.08546 0.00002 0.00064 -0.00078 -0.00012 2.08534 A12 2.11076 -0.00011 -0.00036 -0.00114 -0.00150 2.10926 A13 2.08696 0.00009 -0.00029 0.00192 0.00163 2.08859 A14 2.11110 -0.00014 -0.00012 -0.00083 -0.00095 2.11015 A15 2.07645 0.00009 0.00023 0.00074 0.00097 2.07742 A16 2.09562 0.00005 -0.00011 0.00010 -0.00002 2.09560 A17 2.07988 0.00009 -0.00017 0.00112 0.00092 2.08080 A18 2.10192 -0.00007 -0.00005 -0.00067 -0.00071 2.10120 A19 2.10138 -0.00002 0.00021 -0.00041 -0.00020 2.10118 A20 2.10416 -0.00013 0.00018 -0.00040 -0.00024 2.10392 A21 2.09569 0.00007 0.00003 0.00015 0.00018 2.09588 A22 2.08331 0.00006 -0.00019 0.00027 0.00008 2.08339 A23 2.09554 -0.00016 0.00025 -0.00139 -0.00113 2.09441 A24 2.06679 0.00007 -0.00012 0.00096 0.00086 2.06765 A25 2.12085 0.00009 -0.00014 0.00040 0.00028 2.12112 D1 -0.97645 0.00074 0.00126 0.06986 0.07112 -0.90533 D2 1.16075 0.00058 0.00007 0.07003 0.07009 1.23084 D3 -3.05184 0.00046 0.00035 0.06773 0.06808 -2.98376 D4 -0.34906 0.00332 0.00000 0.00000 0.00000 -0.34907 D5 2.87129 0.00145 -0.00166 -0.03131 -0.03296 2.83834 D6 -3.08940 -0.00108 -0.00492 -0.01326 -0.01815 -3.10755 D7 0.05328 -0.00097 -0.00172 -0.01593 -0.01762 0.03566 D8 -0.02960 0.00086 -0.00316 0.01923 0.01608 -0.01352 D9 3.11308 0.00097 0.00004 0.01657 0.01661 3.12969 D10 3.09701 0.00075 0.00117 0.00835 0.00957 3.10658 D11 -0.04017 0.00075 -0.00957 0.01426 0.00473 -0.03544 D12 0.03019 -0.00100 -0.00050 -0.02108 -0.02159 0.00860 D13 -3.10699 -0.00099 -0.01124 -0.01516 -0.02643 -3.13342 D14 0.01339 -0.00028 0.00198 -0.00552 -0.00353 0.00985 D15 -3.13482 -0.00015 0.00258 -0.00534 -0.00276 -3.13759 D16 -3.12928 -0.00039 -0.00118 -0.00290 -0.00406 -3.13333 D17 0.00570 -0.00026 -0.00058 -0.00272 -0.00329 0.00241 D18 0.00252 -0.00018 0.00288 -0.00654 -0.00366 -0.00114 D19 3.13922 0.00011 0.00035 0.00083 0.00117 3.14040 D20 -3.13238 -0.00031 0.00227 -0.00672 -0.00444 -3.13682 D21 0.00432 -0.00003 -0.00026 0.00065 0.00039 0.00471 D22 -0.00209 0.00005 -0.00659 0.00477 -0.00183 -0.00391 D23 3.13165 0.00039 0.00157 0.00802 0.00960 3.14125 D24 -3.13879 -0.00023 -0.00406 -0.00260 -0.00666 3.13773 D25 -0.00505 0.00010 0.00410 0.00066 0.00476 -0.00029 D26 -0.01429 0.00054 0.00541 0.00906 0.01447 0.00018 D27 3.12275 0.00054 0.01649 0.00296 0.01946 -3.14098 D28 3.13510 0.00021 -0.00269 0.00582 0.00313 3.13823 D29 -0.01104 0.00020 0.00839 -0.00028 0.00812 -0.00293 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.116646 0.001800 NO RMS Displacement 0.028440 0.001200 NO Predicted change in Energy=-1.427478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475468 0.131045 0.541615 2 8 0 0.908794 -0.137228 0.383896 3 6 0 1.703760 -0.089907 1.496543 4 6 0 1.364906 0.574427 2.681359 5 6 0 2.273319 0.592210 3.744379 6 6 0 3.514266 -0.031797 3.635666 7 6 0 3.848611 -0.684341 2.444031 8 6 0 2.953414 -0.715771 1.380195 9 1 0 3.195988 -1.217866 0.448693 10 1 0 4.813144 -1.175513 2.343832 11 1 0 4.213931 -0.011888 4.466183 12 1 0 2.001070 1.107036 4.662343 13 1 0 0.407543 1.073223 2.785006 14 1 0 -0.915695 -0.486406 1.335763 15 1 0 -0.665243 1.190146 0.764102 16 1 0 -0.940918 -0.117370 -0.414356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418811 0.000000 3 C 2.389506 1.368281 0.000000 4 C 2.856933 2.448025 1.399982 0.000000 5 C 4.245727 3.699575 2.417116 1.398408 0.000000 6 C 5.051500 4.168166 2.803063 2.428572 1.393253 7 C 4.793922 3.631254 2.418981 2.794568 2.408740 8 C 3.630088 2.346869 1.402454 2.425076 2.786164 9 H 3.912516 2.530461 2.144067 3.398524 3.871594 10 H 5.737987 4.490360 3.400693 3.881567 3.396629 11 H 6.116627 5.254018 3.889191 3.412669 2.156828 12 H 4.905731 4.587632 3.397552 2.147715 1.087117 13 H 2.588477 2.735283 2.166376 1.084474 2.152415 14 H 1.098052 2.087280 2.654168 2.852567 4.139404 15 H 1.098732 2.093818 2.790552 2.859456 4.227852 16 H 1.091895 2.014705 3.262914 3.921589 5.303764 6 7 8 9 10 6 C 0.000000 7 C 1.399141 0.000000 8 C 2.422711 1.390724 0.000000 9 H 3.415385 2.166088 1.085650 0.000000 10 H 2.159631 1.087021 2.144424 2.491694 0.000000 11 H 1.086133 2.162117 3.407004 4.316343 2.493482 12 H 2.154244 3.397550 3.873252 4.958613 4.300382 13 H 3.405352 3.878948 3.414008 4.299171 4.965961 14 H 5.012064 4.895513 3.876156 4.269410 5.857531 15 H 5.216064 5.168243 4.136033 4.561481 6.172894 16 H 6.021518 5.606373 4.329471 4.366914 6.468114 11 12 13 14 15 11 H 0.000000 12 H 2.487413 0.000000 13 H 4.300280 2.462695 0.000000 14 H 6.028081 4.702416 2.506733 0.000000 15 H 6.241525 4.723602 2.290981 1.788953 0.000000 16 H 7.099525 5.993942 3.670392 1.788782 1.781673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0217892 1.5563938 1.2027920 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0656507562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770535735 A.U. after 11 cycles Convg = 0.4625D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180739 0.001820782 -0.000098555 2 8 -0.000858862 -0.003384800 0.000906450 3 6 0.001754036 0.003280019 -0.001181480 4 6 -0.000824159 -0.001741915 0.000564088 5 6 -0.000018368 0.000078195 -0.000046129 6 6 -0.000017145 -0.000075465 -0.000030384 7 6 0.000044307 0.000034471 0.000072750 8 6 -0.000148246 0.000086520 -0.000014001 9 1 -0.000036470 -0.000015140 -0.000003758 10 1 -0.000027671 0.000017467 0.000012788 11 1 0.000004371 -0.000007989 -0.000005036 12 1 0.000014221 -0.000025301 -0.000014959 13 1 -0.000091152 -0.000017944 -0.000049555 14 1 0.000044261 0.000094969 -0.000038291 15 1 0.000047387 -0.000123010 -0.000077764 16 1 -0.000067250 -0.000020859 0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384800 RMS 0.000862966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002614097 RMS 0.000414806 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 21 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-04 DEPred=-1.43D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.2766D-02 4.1610D-01 Trust test= 1.07D+00 RLast= 1.39D-01 DXMaxT set to 9.28D-02 ITU= 1 -1 0 Eigenvalues --- 0.00740 0.01732 0.01794 0.01936 0.02224 Eigenvalues --- 0.02281 0.02520 0.02671 0.02786 0.03161 Eigenvalues --- 0.09941 0.10665 0.12547 0.13201 0.14061 Eigenvalues --- 0.15458 0.15813 0.16016 0.18871 0.19034 Eigenvalues --- 0.20376 0.21046 0.21925 0.24141 0.30434 Eigenvalues --- 0.32401 0.33494 0.34120 0.34510 0.35201 Eigenvalues --- 0.35281 0.35435 0.35610 0.35833 0.38558 Eigenvalues --- 0.41181 0.42571 0.46071 0.46892 0.48318 Eigenvalues --- 0.533941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.43187732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10293 -0.00941 -0.09351 Iteration 1 RMS(Cart)= 0.00478651 RMS(Int)= 0.00002346 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68117 0.00010 0.00007 0.00025 0.00033 2.68149 R2 2.07502 -0.00010 -0.00019 -0.00022 -0.00041 2.07461 R3 2.07630 -0.00015 -0.00013 -0.00019 -0.00032 2.07598 R4 2.06338 0.00003 -0.00003 0.00014 0.00011 2.06350 R5 2.58568 -0.00012 0.00017 -0.00021 -0.00005 2.58563 R6 2.64558 -0.00022 -0.00003 -0.00025 -0.00028 2.64530 R7 2.65025 -0.00020 -0.00013 -0.00049 -0.00062 2.64964 R8 2.64261 -0.00006 -0.00008 -0.00019 -0.00027 2.64234 R9 2.04936 0.00007 0.00003 0.00013 0.00016 2.04951 R10 2.63287 0.00001 0.00013 0.00001 0.00014 2.63300 R11 2.05435 -0.00003 0.00000 -0.00008 -0.00008 2.05427 R12 2.64399 -0.00004 0.00000 -0.00022 -0.00022 2.64377 R13 2.05249 0.00000 0.00000 0.00001 0.00001 2.05250 R14 2.62809 0.00006 0.00009 0.00021 0.00029 2.62838 R15 2.05417 -0.00003 0.00000 -0.00010 -0.00010 2.05407 R16 2.05158 0.00000 0.00000 0.00000 -0.00001 2.05158 A1 1.94467 0.00001 -0.00024 0.00045 0.00021 1.94488 A2 1.95335 -0.00006 0.00025 -0.00081 -0.00056 1.95279 A3 1.84996 0.00009 0.00013 0.00028 0.00041 1.85038 A4 1.90322 0.00001 -0.00002 0.00012 0.00011 1.90333 A5 1.91173 -0.00002 0.00024 -0.00032 -0.00008 1.91165 A6 1.89965 -0.00002 -0.00037 0.00028 -0.00009 1.89956 A7 2.05999 -0.00026 -0.00017 -0.00049 -0.00066 2.05933 A8 2.16999 -0.00036 -0.00034 -0.00103 -0.00139 2.16860 A9 2.02061 0.00025 0.00026 0.00077 0.00102 2.02163 A10 2.09168 0.00014 0.00026 0.00016 0.00040 2.09208 A11 2.08534 -0.00001 -0.00006 0.00012 0.00006 2.08539 A12 2.10926 -0.00007 -0.00013 -0.00061 -0.00073 2.10852 A13 2.08859 0.00008 0.00019 0.00049 0.00068 2.08927 A14 2.11015 -0.00004 -0.00009 -0.00017 -0.00026 2.10989 A15 2.07742 0.00003 0.00008 0.00026 0.00034 2.07776 A16 2.09560 0.00001 0.00001 -0.00009 -0.00008 2.09552 A17 2.08080 0.00000 0.00011 -0.00001 0.00010 2.08090 A18 2.10120 0.00000 -0.00007 0.00003 -0.00004 2.10117 A19 2.10118 -0.00001 -0.00004 -0.00002 -0.00006 2.10112 A20 2.10392 -0.00002 -0.00004 0.00009 0.00005 2.10397 A21 2.09588 -0.00001 0.00002 -0.00014 -0.00012 2.09576 A22 2.08339 0.00002 0.00002 0.00004 0.00007 2.08345 A23 2.09441 -0.00008 -0.00014 -0.00021 -0.00035 2.09406 A24 2.06765 0.00001 0.00010 0.00002 0.00012 2.06777 A25 2.12112 0.00006 0.00004 0.00019 0.00023 2.12135 D1 -0.90533 0.00011 0.00722 0.00504 0.01226 -0.89307 D2 1.23084 0.00008 0.00721 0.00493 0.01214 1.24298 D3 -2.98376 0.00007 0.00698 0.00500 0.01198 -2.97177 D4 -0.34907 0.00261 0.00000 0.00000 0.00000 -0.34907 D5 2.83834 0.00180 -0.00326 0.00246 -0.00080 2.83754 D6 -3.10755 -0.00046 -0.00148 0.00088 -0.00059 -3.10814 D7 0.03566 -0.00049 -0.00168 0.00114 -0.00053 0.03513 D8 -0.01352 0.00038 0.00191 -0.00166 0.00025 -0.01327 D9 3.12969 0.00035 0.00171 -0.00140 0.00031 3.13000 D10 3.10658 0.00039 0.00089 -0.00018 0.00072 3.10730 D11 -0.03544 0.00043 0.00125 -0.00119 0.00006 -0.03537 D12 0.00860 -0.00037 -0.00218 0.00219 0.00001 0.00861 D13 -3.13342 -0.00032 -0.00183 0.00119 -0.00065 -3.13406 D14 0.00985 -0.00017 -0.00052 -0.00010 -0.00062 0.00924 D15 -3.13759 -0.00009 -0.00049 0.00064 0.00015 -3.13744 D16 -3.13333 -0.00014 -0.00032 -0.00036 -0.00068 -3.13401 D17 0.00241 -0.00006 -0.00029 0.00038 0.00009 0.00250 D18 -0.00114 -0.00005 -0.00060 0.00131 0.00071 -0.00043 D19 3.14040 0.00004 0.00009 0.00022 0.00031 3.14070 D20 -3.13682 -0.00013 -0.00064 0.00057 -0.00007 -3.13689 D21 0.00471 -0.00004 0.00006 -0.00053 -0.00047 0.00425 D22 -0.00391 0.00007 0.00033 -0.00077 -0.00044 -0.00435 D23 3.14125 0.00012 0.00086 -0.00093 -0.00007 3.14118 D24 3.13773 -0.00003 -0.00036 0.00033 -0.00004 3.13770 D25 -0.00029 0.00002 0.00016 0.00017 0.00033 0.00005 D26 0.00018 0.00014 0.00106 -0.00097 0.00009 0.00027 D27 -3.14098 0.00010 0.00070 0.00006 0.00076 -3.14021 D28 3.13823 0.00009 0.00054 -0.00082 -0.00028 3.13794 D29 -0.00293 0.00005 0.00017 0.00022 0.00039 -0.00254 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.017439 0.001800 NO RMS Displacement 0.004787 0.001200 NO Predicted change in Energy=-2.372661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474939 0.132134 0.542858 2 8 0 0.909429 -0.135247 0.383018 3 6 0 1.704975 -0.089182 1.495272 4 6 0 1.364739 0.573599 2.680387 5 6 0 2.272062 0.590775 3.744159 6 6 0 3.513163 -0.033155 3.635852 7 6 0 3.848810 -0.684022 2.443806 8 6 0 2.954542 -0.714495 1.378958 9 1 0 3.197704 -1.215876 0.447229 10 1 0 4.813463 -1.174947 2.344119 11 1 0 4.212095 -0.014091 4.467011 12 1 0 1.998940 1.104230 4.662581 13 1 0 0.406716 1.071516 2.783019 14 1 0 -0.911349 -0.477691 1.344671 15 1 0 -0.665271 1.193052 0.755148 16 1 0 -0.943656 -0.126598 -0.408840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418984 0.000000 3 C 2.389163 1.368256 0.000000 4 C 2.854529 2.446972 1.399834 0.000000 5 C 4.243194 3.698803 2.416903 1.398264 0.000000 6 C 5.049644 4.167828 2.802636 2.428331 1.393324 7 C 4.793174 3.631523 2.418590 2.794314 2.408768 8 C 3.630039 2.347320 1.402128 2.424949 2.786339 9 H 3.913385 2.531420 2.143846 3.398378 3.871763 10 H 5.737612 4.490921 3.400312 3.881261 3.396558 11 H 6.114626 5.253693 3.888769 3.412455 2.156875 12 H 4.902772 4.586720 3.397425 2.147761 1.087075 13 H 2.584198 2.732948 2.165869 1.084556 2.152769 14 H 1.097837 2.087409 2.649296 2.840761 4.127138 15 H 1.098563 2.093452 2.794633 2.865520 4.233775 16 H 1.091955 2.015202 3.262252 3.919475 5.301214 6 7 8 9 10 6 C 0.000000 7 C 1.399022 0.000000 8 C 2.422779 1.390879 0.000000 9 H 3.415503 2.166362 1.085647 0.000000 10 H 2.159408 1.086968 2.144560 2.492096 0.000000 11 H 1.086137 2.161977 3.407063 4.316471 2.493171 12 H 2.154226 3.397474 3.873386 4.958742 4.300169 13 H 3.405530 3.878787 3.413596 4.298569 4.965747 14 H 5.002343 4.889763 3.873289 4.270204 5.853079 15 H 5.221241 5.172224 4.138952 4.562930 6.176469 16 H 6.019262 5.605001 4.328717 4.366949 6.467011 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 4.300614 2.463534 0.000000 14 H 6.017775 4.688368 2.491222 0.000000 15 H 6.246905 4.730111 2.296996 1.788707 0.000000 16 H 7.097067 5.991088 3.667009 1.788606 1.781529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0209317 1.5571759 1.2032508 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1001170321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770538165 A.U. after 8 cycles Convg = 0.6607D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271234 0.001791010 -0.000295475 2 8 -0.000901194 -0.003532265 0.000861739 3 6 0.001461287 0.003385092 -0.001228330 4 6 -0.000862891 -0.001623960 0.000666928 5 6 0.000017812 -0.000001401 0.000017142 6 6 -0.000013900 0.000011308 0.000007702 7 6 -0.000008952 -0.000011492 -0.000029917 8 6 0.000037166 0.000005345 0.000008793 9 1 -0.000006975 -0.000003242 -0.000004414 10 1 0.000000831 -0.000001658 -0.000004910 11 1 0.000001949 -0.000006988 -0.000005403 12 1 0.000000381 0.000000933 -0.000000524 13 1 0.000005388 0.000010978 0.000006547 14 1 0.000001519 -0.000002358 -0.000001448 15 1 0.000015299 -0.000017903 -0.000002579 16 1 -0.000018954 -0.000003401 0.000004150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532265 RMS 0.000870043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002527511 RMS 0.000392938 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 21 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.43D-06 DEPred=-2.37D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.5601D-01 6.3863D-02 Trust test= 1.02D+00 RLast= 2.13D-02 DXMaxT set to 9.28D-02 ITU= 1 1 -1 0 Eigenvalues --- 0.00717 0.01740 0.01797 0.01937 0.02224 Eigenvalues --- 0.02283 0.02522 0.02673 0.02790 0.03171 Eigenvalues --- 0.09941 0.10694 0.12581 0.13198 0.14066 Eigenvalues --- 0.15479 0.15813 0.16019 0.18870 0.19040 Eigenvalues --- 0.20384 0.20911 0.21925 0.24039 0.30672 Eigenvalues --- 0.32372 0.33460 0.34080 0.34463 0.35200 Eigenvalues --- 0.35282 0.35424 0.35600 0.35863 0.38554 Eigenvalues --- 0.41079 0.42639 0.46102 0.46904 0.48374 Eigenvalues --- 0.534081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.54378426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04972 -0.05685 -0.00403 0.01116 Iteration 1 RMS(Cart)= 0.00018765 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68149 0.00003 0.00000 0.00008 0.00008 2.68157 R2 2.07461 0.00000 -0.00003 0.00002 -0.00001 2.07460 R3 2.07598 -0.00002 -0.00003 -0.00004 -0.00007 2.07591 R4 2.06350 0.00001 0.00000 0.00001 0.00001 2.06351 R5 2.58563 -0.00003 -0.00002 -0.00007 -0.00008 2.58555 R6 2.64530 0.00001 -0.00001 0.00006 0.00005 2.64535 R7 2.64964 0.00001 -0.00002 0.00007 0.00004 2.64968 R8 2.64234 0.00001 -0.00001 0.00003 0.00002 2.64236 R9 2.04951 0.00000 0.00000 0.00000 0.00001 2.04952 R10 2.63300 0.00000 -0.00001 -0.00001 -0.00002 2.63298 R11 2.05427 0.00000 0.00000 0.00001 0.00000 2.05428 R12 2.64377 0.00003 -0.00001 0.00006 0.00005 2.64382 R13 2.05250 0.00000 0.00000 -0.00001 -0.00001 2.05249 R14 2.62838 -0.00002 0.00001 -0.00007 -0.00006 2.62832 R15 2.05407 0.00000 -0.00001 0.00001 0.00000 2.05408 R16 2.05158 0.00000 0.00000 0.00001 0.00001 2.05158 A1 1.94488 -0.00001 0.00002 -0.00006 -0.00004 1.94484 A2 1.95279 -0.00002 -0.00005 -0.00006 -0.00011 1.95268 A3 1.85038 0.00002 0.00002 0.00008 0.00010 1.85048 A4 1.90333 0.00001 0.00001 0.00006 0.00006 1.90339 A5 1.91165 -0.00001 -0.00002 -0.00006 -0.00008 1.91158 A6 1.89956 0.00000 0.00002 0.00005 0.00006 1.89963 A7 2.05933 0.00002 -0.00001 0.00007 0.00006 2.05939 A8 2.16860 -0.00001 -0.00004 -0.00001 -0.00005 2.16856 A9 2.02163 0.00001 0.00003 -0.00001 0.00002 2.02165 A10 2.09208 0.00004 0.00000 0.00001 0.00001 2.09209 A11 2.08539 -0.00002 0.00001 -0.00001 -0.00001 2.08539 A12 2.10852 0.00002 -0.00003 0.00008 0.00005 2.10857 A13 2.08927 0.00000 0.00002 -0.00007 -0.00005 2.08922 A14 2.10989 -0.00001 -0.00001 -0.00002 -0.00003 2.10986 A15 2.07776 0.00000 0.00001 -0.00003 -0.00002 2.07774 A16 2.09552 0.00001 0.00000 0.00005 0.00005 2.09557 A17 2.08090 0.00001 0.00000 0.00004 0.00003 2.08093 A18 2.10117 0.00000 0.00000 0.00002 0.00002 2.10119 A19 2.10112 -0.00001 0.00000 -0.00005 -0.00005 2.10106 A20 2.10397 0.00000 0.00001 0.00000 0.00000 2.10397 A21 2.09576 0.00000 -0.00001 -0.00001 -0.00002 2.09574 A22 2.08345 0.00000 0.00000 0.00001 0.00001 2.08346 A23 2.09406 -0.00002 -0.00001 -0.00001 -0.00002 2.09405 A24 2.06777 0.00001 0.00000 -0.00002 -0.00002 2.06774 A25 2.12135 0.00001 0.00001 0.00003 0.00004 2.12140 D1 -0.89307 0.00000 0.00011 0.00027 0.00038 -0.89269 D2 1.24298 0.00000 0.00010 0.00025 0.00036 1.24334 D3 -2.97177 0.00001 0.00011 0.00032 0.00044 -2.97134 D4 -0.34907 0.00253 0.00000 0.00000 0.00000 -0.34907 D5 2.83754 0.00175 0.00018 0.00009 0.00027 2.83781 D6 -3.10814 -0.00044 0.00005 0.00002 0.00007 -3.10807 D7 0.03513 -0.00048 0.00008 -0.00014 -0.00006 0.03507 D8 -0.01327 0.00036 -0.00013 -0.00008 -0.00021 -0.01348 D9 3.13000 0.00032 -0.00010 -0.00023 -0.00034 3.12966 D10 3.10730 0.00038 -0.00002 -0.00005 -0.00007 3.10723 D11 -0.03537 0.00043 -0.00012 -0.00004 -0.00016 -0.03553 D12 0.00861 -0.00036 0.00015 0.00004 0.00019 0.00880 D13 -3.13406 -0.00030 0.00005 0.00005 0.00010 -3.13396 D14 0.00924 -0.00015 0.00001 0.00008 0.00009 0.00933 D15 -3.13744 -0.00010 0.00005 -0.00002 0.00003 -3.13741 D16 -3.13401 -0.00010 -0.00002 0.00023 0.00022 -3.13379 D17 0.00250 -0.00005 0.00002 0.00014 0.00016 0.00266 D18 -0.00043 -0.00007 0.00009 -0.00005 0.00004 -0.00039 D19 3.14070 0.00003 0.00001 0.00001 0.00002 3.14073 D20 -3.13689 -0.00012 0.00005 0.00005 0.00010 -3.13679 D21 0.00425 -0.00003 -0.00003 0.00011 0.00008 0.00433 D22 -0.00435 0.00008 -0.00007 0.00001 -0.00006 -0.00442 D23 3.14118 0.00012 -0.00006 -0.00004 -0.00010 3.14108 D24 3.13770 -0.00002 0.00001 -0.00005 -0.00004 3.13765 D25 0.00005 0.00002 0.00002 -0.00010 -0.00008 -0.00004 D26 0.00027 0.00014 -0.00005 -0.00001 -0.00006 0.00021 D27 -3.14021 0.00008 0.00006 -0.00002 0.00004 -3.14018 D28 3.13794 0.00010 -0.00006 0.00005 -0.00002 3.13793 D29 -0.00254 0.00004 0.00004 0.00003 0.00008 -0.00246 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.227606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,16) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3683 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4021 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3983 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.399 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.4335 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.8866 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0187 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0525 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5297 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9911 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2517 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.831 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8675 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4843 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.8093 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.7063 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.888 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0467 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0646 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2267 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3881 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3852 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5485 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0781 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.373 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.981 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4744 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5445 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -51.1693 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 71.2175 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -170.2701 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -20.0001 -DE/DX = 0.0025 ! ! D5 D(1,2,3,8) 162.5789 -DE/DX = 0.0018 ! ! D6 D(2,3,4,5) -178.0833 -DE/DX = -0.0004 ! ! D7 D(2,3,4,13) 2.0125 -DE/DX = -0.0005 ! ! D8 D(8,3,4,5) -0.7602 -DE/DX = 0.0004 ! ! D9 D(8,3,4,13) 179.3356 -DE/DX = 0.0003 ! ! D10 D(2,3,8,7) 178.0351 -DE/DX = 0.0004 ! ! D11 D(2,3,8,9) -2.0268 -DE/DX = 0.0004 ! ! D12 D(4,3,8,7) 0.4932 -DE/DX = -0.0004 ! ! D13 D(4,3,8,9) -179.5686 -DE/DX = -0.0003 ! ! D14 D(3,4,5,6) 0.5292 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) -179.7621 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.5656 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) 0.1432 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.0248 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.949 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7306 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.2432 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2495 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9764 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7767 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0026 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0152 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.921 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.7909 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.1454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03924759 RMS(Int)= 0.01338454 Iteration 2 RMS(Cart)= 0.00178532 RMS(Int)= 0.01333261 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.01333261 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333261 Iteration 1 RMS(Cart)= 0.01620770 RMS(Int)= 0.00544772 Iteration 2 RMS(Cart)= 0.00665717 RMS(Int)= 0.00606918 Iteration 3 RMS(Cart)= 0.00272299 RMS(Int)= 0.00662445 Iteration 4 RMS(Cart)= 0.00111233 RMS(Int)= 0.00688828 Iteration 5 RMS(Cart)= 0.00045417 RMS(Int)= 0.00700130 Iteration 6 RMS(Cart)= 0.00018540 RMS(Int)= 0.00704827 Iteration 7 RMS(Cart)= 0.00007568 RMS(Int)= 0.00706758 Iteration 8 RMS(Cart)= 0.00003089 RMS(Int)= 0.00707548 Iteration 9 RMS(Cart)= 0.00001261 RMS(Int)= 0.00707871 Iteration 10 RMS(Cart)= 0.00000515 RMS(Int)= 0.00708003 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00708057 Iteration 12 RMS(Cart)= 0.00000086 RMS(Int)= 0.00708079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479306 0.097813 0.535604 2 8 0 0.923191 -0.049408 0.374343 3 6 0 1.701308 -0.056563 1.499827 4 6 0 1.387250 0.629077 2.679720 5 6 0 2.291239 0.617285 3.746442 6 6 0 3.510723 -0.047941 3.643184 7 6 0 3.829923 -0.705917 2.450969 8 6 0 2.938041 -0.707903 1.383710 9 1 0 3.171814 -1.210279 0.450107 10 1 0 4.781077 -1.222674 2.351814 11 1 0 4.208145 -0.049950 4.475840 12 1 0 2.034010 1.143900 4.662017 13 1 0 0.449511 1.165369 2.776869 14 1 0 -0.877186 -0.620017 1.265622 15 1 0 -0.751015 1.115792 0.848583 16 1 0 -0.917304 -0.098583 -0.445401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419393 0.000000 3 C 2.389275 1.368296 0.000000 4 C 2.891973 2.447541 1.400314 0.000000 5 C 4.272616 3.699607 2.418546 1.398296 0.000000 6 C 5.059509 4.169011 2.805002 2.428117 1.392957 7 C 4.783729 3.632145 2.420193 2.793060 2.407625 8 C 3.612025 2.347778 1.402582 2.423244 2.785136 9 H 3.879316 2.531732 2.143679 3.396921 3.870559 10 H 5.719610 4.491129 3.401570 3.880021 3.395545 11 H 6.125316 5.254827 3.891135 3.412414 2.156792 12 H 4.943515 4.587162 3.398712 2.147753 1.087091 13 H 2.650594 2.733531 2.165860 1.084621 2.152309 14 H 1.098414 2.088379 2.649710 2.947470 4.210024 15 H 1.099119 2.094172 2.795071 2.856945 4.231005 16 H 1.092146 2.015395 3.262331 3.950549 5.327172 6 7 8 9 10 6 C 0.000000 7 C 1.398641 0.000000 8 C 2.422548 1.390863 0.000000 9 H 3.414913 2.165858 1.085654 0.000000 10 H 2.159035 1.086998 2.144527 2.491259 0.000000 11 H 1.086148 2.161815 3.406954 4.315886 2.492994 12 H 2.153877 3.396447 3.872176 4.957513 4.299312 13 H 3.404945 3.877513 3.412159 4.297495 4.964463 14 H 5.023328 4.854822 3.818066 4.172274 5.793009 15 H 5.227474 5.183749 4.149863 4.577988 6.191298 16 H 6.027148 5.594102 4.310522 4.331129 6.446669 11 12 13 14 15 11 H 0.000000 12 H 2.487328 0.000000 13 H 4.300097 2.462698 0.000000 14 H 6.040784 4.808530 2.689163 0.000000 15 H 6.253736 4.722228 2.272005 1.789658 0.000000 16 H 7.105716 6.028244 3.721395 1.789162 1.782345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0200706 1.5493865 1.2039044 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8986677160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769545148 A.U. after 12 cycles Convg = 0.3813D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227232 0.002635278 0.000606104 2 8 -0.001786643 -0.005164333 0.000314698 3 6 0.005769391 0.006840883 -0.001575669 4 6 -0.001927920 -0.003126850 0.001035641 5 6 -0.000858169 0.000217214 -0.000038864 6 6 0.000420009 -0.000081145 -0.000339587 7 6 0.000465680 -0.000085450 0.000229694 8 6 -0.001293852 -0.001052231 0.000230912 9 1 -0.000045649 -0.000084468 0.000003179 10 1 0.000016353 0.000024132 -0.000005469 11 1 -0.000026003 -0.000061694 0.000020639 12 1 -0.000003326 0.000032309 -0.000013619 13 1 -0.000380073 -0.000111457 -0.000096880 14 1 0.000327090 0.000367612 -0.000049419 15 1 -0.000297636 -0.000483558 -0.000442002 16 1 -0.000152019 0.000133759 0.000120643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840883 RMS 0.001705710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004064501 RMS 0.000757412 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 22 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00717 0.01741 0.01797 0.01938 0.02225 Eigenvalues --- 0.02283 0.02523 0.02673 0.02791 0.03182 Eigenvalues --- 0.09941 0.10695 0.12580 0.13199 0.14065 Eigenvalues --- 0.15476 0.15813 0.16018 0.18869 0.19030 Eigenvalues --- 0.20346 0.20906 0.21924 0.24018 0.30655 Eigenvalues --- 0.32354 0.33457 0.34077 0.34458 0.35199 Eigenvalues --- 0.35282 0.35423 0.35599 0.35858 0.38548 Eigenvalues --- 0.41080 0.42628 0.46098 0.46904 0.48368 Eigenvalues --- 0.533931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-3.89095937D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.08741 1.08741 Iteration 1 RMS(Cart)= 0.07535987 RMS(Int)= 0.05804141 Iteration 2 RMS(Cart)= 0.00776128 RMS(Int)= 0.05588752 Iteration 3 RMS(Cart)= 0.00170419 RMS(Int)= 0.05523003 Iteration 4 RMS(Cart)= 0.00064866 RMS(Int)= 0.05499695 Iteration 5 RMS(Cart)= 0.00024623 RMS(Int)= 0.05491080 Iteration 6 RMS(Cart)= 0.00009356 RMS(Int)= 0.05487841 Iteration 7 RMS(Cart)= 0.00003555 RMS(Int)= 0.05486615 Iteration 8 RMS(Cart)= 0.00001351 RMS(Int)= 0.05486150 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.05485973 Iteration 10 RMS(Cart)= 0.00000195 RMS(Int)= 0.05485906 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.05485880 Iteration 1 RMS(Cart)= 0.04126522 RMS(Int)= 0.01408825 Iteration 2 RMS(Cart)= 0.01725336 RMS(Int)= 0.01568251 Iteration 3 RMS(Cart)= 0.00709094 RMS(Int)= 0.01711958 Iteration 4 RMS(Cart)= 0.00290105 RMS(Int)= 0.01780339 Iteration 5 RMS(Cart)= 0.00118519 RMS(Int)= 0.01809646 Iteration 6 RMS(Cart)= 0.00048395 RMS(Int)= 0.01821827 Iteration 7 RMS(Cart)= 0.00019758 RMS(Int)= 0.01826835 Iteration 8 RMS(Cart)= 0.00008065 RMS(Int)= 0.01828885 Iteration 9 RMS(Cart)= 0.00003292 RMS(Int)= 0.01829723 Iteration 10 RMS(Cart)= 0.00001344 RMS(Int)= 0.01830065 Iteration 11 RMS(Cart)= 0.00000549 RMS(Int)= 0.01830204 Iteration 12 RMS(Cart)= 0.00000224 RMS(Int)= 0.01830261 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.01830285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68226 0.00064 -0.00120 0.00026 0.00360 2.68586 R2 2.07570 -0.00039 -0.00075 -0.00032 0.00635 2.08205 R3 2.07703 -0.00050 -0.00080 -0.00031 0.00640 2.08344 R4 2.06386 -0.00007 -0.00052 0.00013 0.00193 2.06579 R5 2.58570 0.00076 -0.00003 -0.00039 0.00066 2.58637 R6 2.64621 -0.00056 -0.00068 -0.00021 0.00036 2.64657 R7 2.65050 -0.00053 -0.00026 -0.00042 0.00037 2.65087 R8 2.64240 -0.00043 0.00023 -0.00017 0.00062 2.64302 R9 2.04964 0.00027 -0.00030 0.00013 0.00059 2.05023 R10 2.63231 0.00072 0.00061 -0.00005 0.00055 2.63286 R11 2.05430 0.00001 0.00005 -0.00008 0.00013 2.05443 R12 2.64305 0.00013 0.00103 -0.00020 -0.00050 2.64255 R13 2.05252 0.00000 -0.00003 0.00000 0.00016 2.05268 R14 2.62835 0.00033 -0.00029 0.00014 0.00025 2.62860 R15 2.05413 0.00000 0.00005 -0.00011 0.00028 2.05441 R16 2.05159 0.00003 -0.00001 0.00000 0.00001 2.05160 A1 1.94512 -0.00036 -0.00049 0.00036 0.00165 1.94677 A2 1.95269 0.00058 0.00072 -0.00090 -0.00008 1.95261 A3 1.84997 0.00024 -0.00001 0.00038 -0.00300 1.84697 A4 1.90337 -0.00012 -0.00016 0.00019 -0.00008 1.90329 A5 1.91154 0.00009 0.00021 -0.00025 -0.00018 1.91136 A6 1.89989 -0.00044 -0.00026 0.00023 0.00165 1.90154 A7 2.05895 -0.00108 0.00113 -0.00037 -0.00221 2.05674 A8 2.16877 -0.00157 0.00133 -0.00096 -0.00244 2.16633 A9 2.02168 0.00091 -0.00116 0.00078 0.00102 2.02270 A10 2.08851 0.00085 0.00345 -0.00003 0.00021 2.08872 A11 2.08710 -0.00019 -0.00191 0.00022 -0.00026 2.08684 A12 2.10770 -0.00013 0.00170 -0.00063 0.00058 2.10828 A13 2.08838 0.00032 0.00023 0.00041 -0.00045 2.08793 A14 2.11001 -0.00021 0.00016 -0.00018 0.00050 2.11051 A15 2.07768 0.00008 -0.00028 0.00024 -0.00053 2.07715 A16 2.09547 0.00013 0.00014 -0.00005 -0.00002 2.09546 A17 2.08019 0.00019 0.00066 -0.00005 -0.00083 2.07936 A18 2.10156 -0.00009 -0.00039 0.00010 0.00054 2.10210 A19 2.10140 -0.00009 -0.00024 -0.00005 0.00027 2.10167 A20 2.10414 -0.00028 -0.00024 0.00012 0.00067 2.10481 A21 2.09567 0.00013 0.00023 -0.00018 -0.00262 2.09305 A22 2.08338 0.00015 0.00001 0.00006 0.00058 2.08396 A23 2.09582 -0.00033 -0.00153 -0.00014 -0.00059 2.09523 A24 2.06684 0.00015 0.00088 -0.00006 -0.00670 2.06014 A25 2.12052 0.00018 0.00066 0.00020 0.00506 2.12558 D1 -0.89285 0.00033 -0.01358 0.00941 -0.00516 -0.89800 D2 1.24336 0.00034 -0.01362 0.00927 -0.00411 1.23925 D3 -2.97130 0.00027 -0.01355 0.00928 -0.00401 -2.97530 D4 -0.52360 0.00406 0.18979 0.00000 0.00000 -0.52360 D5 2.71734 0.00183 0.13158 0.00234 0.01327 2.73061 D6 -3.07741 -0.00123 -0.03278 0.00078 0.03532 -3.04209 D7 0.06864 -0.00126 -0.03587 0.00101 0.01303 0.08168 D8 -0.03872 0.00108 0.02741 -0.00161 0.02161 -0.01711 D9 3.10733 0.00105 0.02432 -0.00138 -0.00067 3.10665 D10 3.08093 0.00087 0.02789 -0.00021 -0.00871 3.07222 D11 -0.06564 0.00108 0.03285 -0.00137 0.06684 0.00120 D12 0.03381 -0.00111 -0.02741 0.00208 0.00410 0.03791 D13 -3.11277 -0.00090 -0.02246 0.00092 0.07964 -3.03312 D14 0.01970 -0.00039 -0.01071 -0.00008 -0.01361 0.00609 D15 -3.13066 -0.00027 -0.00753 0.00069 -0.01789 3.13463 D16 -3.12629 -0.00037 -0.00766 -0.00032 0.00841 -3.11788 D17 0.00652 -0.00025 -0.00448 0.00045 0.00413 0.01065 D18 0.00458 -0.00029 -0.00622 0.00130 -0.02004 -0.01546 D19 3.13891 0.00008 0.00161 0.00027 -0.00253 3.13638 D20 -3.12815 -0.00041 -0.00943 0.00052 -0.01571 3.13932 D21 0.00618 -0.00004 -0.00160 -0.00051 0.00180 0.00798 D22 -0.00974 0.00026 0.00633 -0.00083 0.04611 0.03637 D23 3.13287 0.00038 0.00911 -0.00085 -0.01144 3.12142 D24 3.13912 -0.00010 -0.00151 0.00020 0.02860 -3.11547 D25 -0.00146 0.00001 0.00128 0.00019 -0.02895 -0.03042 D26 -0.00949 0.00045 0.01051 -0.00086 -0.03834 -0.04783 D27 3.13724 0.00023 -6.82700 0.00034 -0.11676 3.02049 D28 3.13110 0.00033 0.00775 -0.00084 0.01892 -3.13317 D29 -0.00535 0.00011 0.00264 0.00035 -0.05950 -0.06485 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.081527 0.001800 NO RMS Displacement 0.021410 0.001200 NO Predicted change in Energy=-5.067691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480553 0.103523 0.533830 2 8 0 0.922562 -0.060097 0.377042 3 6 0 1.694047 -0.079979 1.507354 4 6 0 1.378207 0.606899 2.686273 5 6 0 2.292668 0.618314 3.744469 6 6 0 3.517065 -0.038213 3.639775 7 6 0 3.819739 -0.731142 2.463467 8 6 0 2.931378 -0.730939 1.393100 9 1 0 3.191847 -1.167137 0.433650 10 1 0 4.779086 -1.232130 2.360750 11 1 0 4.223491 -0.020231 4.464720 12 1 0 2.041019 1.159795 4.652977 13 1 0 0.440218 1.143623 2.782127 14 1 0 -0.893444 -0.616930 1.257964 15 1 0 -0.741680 1.125600 0.854288 16 1 0 -0.914228 -0.080953 -0.452535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421297 0.000000 3 C 2.389626 1.368646 0.000000 4 C 2.888147 2.446435 1.400502 0.000000 5 C 4.273637 3.698243 2.418810 1.398623 0.000000 6 C 5.064379 4.168616 2.805772 2.429002 1.393247 7 C 4.786719 3.632782 2.420068 2.793040 2.407061 8 C 3.616068 2.348988 1.402779 2.423726 2.785205 9 H 3.887304 2.525548 2.139663 3.392757 3.867542 10 H 5.725854 4.492386 3.401940 3.879944 3.394274 11 H 6.131496 5.254221 3.892001 3.413474 2.157447 12 H 4.943826 4.585052 3.398878 2.147775 1.087159 13 H 2.642815 2.732405 2.166642 1.084935 2.152585 14 H 1.101772 2.093792 2.654359 2.949275 4.226091 15 H 1.102507 2.098414 2.795118 2.849411 4.221108 16 H 1.093170 2.015547 3.262555 3.947216 5.328039 6 7 8 9 10 6 C 0.000000 7 C 1.398378 0.000000 8 C 2.422900 1.390996 0.000000 9 H 3.414597 2.168985 1.085660 0.000000 10 H 2.157322 1.087146 2.145125 2.497452 0.000000 11 H 1.086230 2.161811 3.407273 4.316157 2.490798 12 H 2.154185 3.396092 3.872261 4.953961 4.297978 13 H 3.405773 3.877815 3.413101 4.292600 4.964629 14 H 5.045842 4.866248 3.828906 4.203786 5.811385 15 H 5.220183 5.181070 4.150712 4.572331 6.189279 16 H 6.032014 5.597880 4.314804 4.338775 6.453960 11 12 13 14 15 11 H 0.000000 12 H 2.488189 0.000000 13 H 4.301027 2.462297 0.000000 14 H 6.068143 4.826379 2.683518 0.000000 15 H 6.245084 4.708993 2.261365 1.795103 0.000000 16 H 7.111909 6.028200 3.714451 1.792627 1.786989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0263961 1.5484126 1.2028704 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8158514120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769038881 A.U. after 11 cycles Convg = 0.6557D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480522 0.002830642 0.001197707 2 8 -0.003137884 -0.005336591 0.001009307 3 6 0.005695799 0.007341527 -0.001303913 4 6 -0.001431706 -0.002758510 0.001307314 5 6 -0.000970480 0.000329083 -0.000140441 6 6 -0.001625840 -0.002988460 0.001017743 7 6 0.002978894 0.003472582 -0.001669686 8 6 -0.001020781 0.001953085 -0.000916768 9 1 -0.000876731 -0.003557945 0.001267998 10 1 -0.000260689 -0.000399073 -0.000019128 11 1 -0.000169774 -0.000231151 0.000040351 12 1 0.000070697 0.000128522 -0.000093655 13 1 -0.000241164 -0.000437254 -0.000034001 14 1 0.001347988 0.001756391 -0.001406075 15 1 0.000214844 -0.002496029 -0.001136687 16 1 -0.000092653 0.000393181 0.000879933 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341527 RMS 0.002153199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004206901 RMS 0.001059415 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 22 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.06D-04 DEPred=-5.07D-04 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.93D-01 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00717 0.01750 0.01791 0.01933 0.02230 Eigenvalues --- 0.02277 0.02520 0.02677 0.02817 0.03192 Eigenvalues --- 0.09939 0.10699 0.12567 0.13201 0.14053 Eigenvalues --- 0.15470 0.15785 0.16010 0.18855 0.19016 Eigenvalues --- 0.20334 0.20912 0.21911 0.24006 0.30620 Eigenvalues --- 0.32339 0.33454 0.34076 0.34455 0.35200 Eigenvalues --- 0.35279 0.35427 0.35588 0.35856 0.38514 Eigenvalues --- 0.41149 0.42631 0.46090 0.46894 0.48365 Eigenvalues --- 0.533811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.11780608D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.05367 1.05367 Iteration 1 RMS(Cart)= 0.03589663 RMS(Int)= 0.00099519 Iteration 2 RMS(Cart)= 0.00118562 RMS(Int)= 0.00007491 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00007491 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68586 -0.00075 -0.00379 0.00224 -0.00155 2.68431 R2 2.08205 -0.00258 -0.00669 -0.00124 -0.00792 2.07412 R3 2.08344 -0.00270 -0.00675 -0.00096 -0.00770 2.07573 R4 2.06579 -0.00082 -0.00204 0.00015 -0.00189 2.06390 R5 2.58637 0.00073 -0.00070 0.00254 0.00185 2.58821 R6 2.64657 -0.00049 -0.00037 -0.00034 -0.00068 2.64589 R7 2.65087 -0.00056 -0.00039 -0.00211 -0.00251 2.64836 R8 2.64302 -0.00083 -0.00065 -0.00118 -0.00180 2.64122 R9 2.05023 -0.00001 -0.00062 0.00056 -0.00006 2.05017 R10 2.63286 0.00053 -0.00058 0.00195 0.00137 2.63423 R11 2.05443 -0.00003 -0.00013 0.00003 -0.00011 2.05433 R12 2.64255 0.00030 0.00052 -0.00006 0.00043 2.64298 R13 2.05268 -0.00008 -0.00016 0.00002 -0.00014 2.05253 R14 2.62860 0.00017 -0.00026 0.00130 0.00100 2.62960 R15 2.05441 -0.00005 -0.00030 0.00001 -0.00029 2.05412 R16 2.05160 0.00010 -0.00001 0.00001 0.00000 2.05160 A1 1.94677 -0.00073 -0.00174 -0.00198 -0.00372 1.94305 A2 1.95261 0.00055 0.00008 0.00215 0.00223 1.95485 A3 1.84697 0.00073 0.00317 0.00180 0.00496 1.85193 A4 1.90329 -0.00005 0.00008 -0.00008 0.00000 1.90329 A5 1.91136 0.00013 0.00019 0.00099 0.00119 1.91254 A6 1.90154 -0.00061 -0.00174 -0.00289 -0.00463 1.89691 A7 2.05674 -0.00038 0.00233 -0.00346 -0.00113 2.05561 A8 2.16633 -0.00086 0.00257 -0.00594 -0.00369 2.16264 A9 2.02270 0.00026 -0.00107 0.00505 0.00367 2.02637 A10 2.08872 0.00084 -0.00022 0.00402 0.00359 2.09230 A11 2.08684 -0.00009 0.00027 -0.00113 -0.00072 2.08612 A12 2.10828 -0.00018 -0.00061 -0.00165 -0.00230 2.10598 A13 2.08793 0.00028 0.00048 0.00271 0.00316 2.09109 A14 2.11051 -0.00032 -0.00053 -0.00149 -0.00195 2.10856 A15 2.07715 0.00015 0.00056 0.00127 0.00179 2.07893 A16 2.09546 0.00017 0.00002 0.00022 0.00020 2.09565 A17 2.07936 0.00036 0.00088 0.00168 0.00258 2.08195 A18 2.10210 -0.00019 -0.00057 -0.00110 -0.00164 2.10047 A19 2.10167 -0.00017 -0.00028 -0.00065 -0.00090 2.10077 A20 2.10481 -0.00039 -0.00071 -0.00056 -0.00135 2.10345 A21 2.09305 0.00047 0.00276 0.00026 0.00300 2.09604 A22 2.08396 0.00001 -0.00061 0.00035 -0.00028 2.08368 A23 2.09523 -0.00035 0.00062 -0.00215 -0.00139 2.09383 A24 2.06014 0.00090 0.00706 0.00097 0.00817 2.06831 A25 2.12558 -0.00046 -0.00533 0.00066 -0.00454 2.12104 D1 -0.89800 0.00046 0.00543 0.04886 0.05430 -0.84371 D2 1.23925 0.00026 0.00433 0.04888 0.05321 1.29246 D3 -2.97530 0.00026 0.00422 0.04766 0.05188 -2.92342 D4 -0.52360 0.00421 0.00000 0.00000 0.00000 -0.52360 D5 2.73061 0.00161 -0.01398 -0.03258 -0.04651 2.68410 D6 -3.04209 -0.00219 -0.03721 -0.01376 -0.05088 -3.09297 D7 0.08168 -0.00151 -0.01373 -0.01835 -0.03204 0.04964 D8 -0.01711 0.00046 -0.02277 0.02002 -0.00273 -0.01984 D9 3.10665 0.00114 0.00071 0.01542 0.01611 3.12276 D10 3.07222 0.00114 0.00917 0.00954 0.01883 3.09105 D11 0.00120 -0.00015 -0.07043 0.01760 -0.05272 -0.05153 D12 0.03791 -0.00122 -0.00432 -0.02081 -0.02517 0.01273 D13 -3.03312 -0.00251 -0.08392 -0.01275 -0.09673 -3.12985 D14 0.00609 -0.00006 0.01434 -0.00642 0.00795 0.01404 D15 3.13463 0.00022 0.01885 -0.00648 0.01238 -3.13618 D16 -3.11788 -0.00073 -0.00886 -0.00183 -0.01067 -3.12855 D17 0.01065 -0.00044 -0.00435 -0.00189 -0.00624 0.00441 D18 -0.01546 0.00039 0.02112 -0.00662 0.01447 -0.00098 D19 3.13638 0.00028 0.00266 0.00092 0.00356 3.13994 D20 3.13932 0.00010 0.01656 -0.00657 0.01000 -3.13386 D21 0.00798 -0.00001 -0.00190 0.00098 -0.00092 0.00706 D22 0.03637 -0.00116 -0.04858 0.00594 -0.04268 -0.00631 D23 3.12142 0.00073 0.01206 0.00696 0.01901 3.14043 D24 -3.11547 -0.00105 -0.03013 -0.00161 -0.03177 3.13595 D25 -0.03042 0.00084 0.03051 -0.00059 0.02992 -0.00050 D26 -0.04783 0.00160 0.04040 0.00786 0.04825 0.00043 D27 3.02049 0.00299 0.12302 -0.00050 0.12255 -3.14015 D28 -3.13317 -0.00029 -0.01993 0.00685 -0.01311 3.13691 D29 -0.06485 0.00110 0.06269 -0.00152 0.06119 -0.00366 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.114223 0.001800 NO RMS Displacement 0.035932 0.001200 NO Predicted change in Energy=-5.987075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475822 0.098394 0.542142 2 8 0 0.928203 -0.026982 0.366801 3 6 0 1.713371 -0.035428 1.488989 4 6 0 1.388816 0.635155 2.674478 5 6 0 2.285843 0.613032 3.746084 6 6 0 3.505499 -0.053973 3.642637 7 6 0 3.828581 -0.707975 2.449322 8 6 0 2.941366 -0.701485 1.377336 9 1 0 3.174819 -1.204826 0.444166 10 1 0 4.776559 -1.231228 2.353938 11 1 0 4.197640 -0.065056 4.479624 12 1 0 2.024833 1.131663 4.665152 13 1 0 0.449311 1.169479 2.768506 14 1 0 -0.846988 -0.599781 1.303369 15 1 0 -0.766111 1.120409 0.821011 16 1 0 -0.924499 -0.141397 -0.424306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420475 0.000000 3 C 2.388931 1.369623 0.000000 4 C 2.883026 2.444578 1.400144 0.000000 5 C 4.261090 3.697615 2.417168 1.397672 0.000000 6 C 5.048484 4.168247 2.801832 2.427463 1.393972 7 C 4.776552 3.634946 2.418402 2.794127 2.409708 8 C 3.607565 2.351374 1.401453 2.424788 2.787227 9 H 3.877520 2.537831 2.143589 3.398474 3.872666 10 H 5.712968 4.495417 3.400176 3.881100 3.397504 11 H 6.113242 5.254140 3.887978 3.411502 2.157048 12 H 4.931545 4.584853 3.398106 2.147981 1.087102 13 H 2.638141 2.725626 2.164905 1.084902 2.153635 14 H 1.097578 2.087237 2.628382 2.898936 4.153601 15 H 1.098431 2.096071 2.816023 2.883491 4.257688 16 H 1.092169 2.017782 3.260412 3.944226 5.316730 6 7 8 9 10 6 C 0.000000 7 C 1.398607 0.000000 8 C 2.422624 1.391526 0.000000 9 H 3.415263 2.166775 1.085660 0.000000 10 H 2.159229 1.086994 2.145301 2.492689 0.000000 11 H 1.086154 2.161406 3.406972 4.316266 2.492718 12 H 2.154911 3.398188 3.874300 4.959674 4.300810 13 H 3.406057 3.878940 3.412653 4.297472 4.965918 14 H 4.971340 4.815170 3.790441 4.156831 5.755581 15 H 5.252370 5.206302 4.168235 4.591259 6.212991 16 H 6.014362 5.583056 4.301689 4.323139 6.434939 11 12 13 14 15 11 H 0.000000 12 H 2.487499 0.000000 13 H 4.301393 2.465962 0.000000 14 H 5.985216 4.748352 2.637669 0.000000 15 H 6.279300 4.750465 2.296169 1.788369 0.000000 16 H 7.091592 6.018458 3.714808 1.789129 1.779904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0035031 1.5530380 1.2065497 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9594040623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769649226 A.U. after 11 cycles Convg = 0.6090D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212044 0.002361820 0.000060568 2 8 -0.001110802 -0.004693848 0.000520648 3 6 0.002394303 0.004645356 -0.001265949 4 6 -0.001212216 -0.002277759 0.000719661 5 6 -0.000045446 0.000048596 -0.000099849 6 6 0.000037051 -0.000078424 -0.000029127 7 6 0.000048358 0.000027592 0.000157076 8 6 -0.000225239 -0.000031467 -0.000016583 9 1 -0.000037536 0.000022919 -0.000009423 10 1 -0.000008263 0.000020516 0.000033072 11 1 0.000029578 0.000004487 -0.000003173 12 1 0.000014299 -0.000033834 -0.000006623 13 1 -0.000081900 -0.000052129 -0.000046364 14 1 -0.000010025 0.000037862 0.000045939 15 1 -0.000029430 0.000019112 -0.000039574 16 1 0.000025223 -0.000020800 -0.000020301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693848 RMS 0.001167102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003480645 RMS 0.000546651 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 22 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.10D-04 DEPred=-5.99D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4090D-02 6.9758D-01 Trust test= 1.02D+00 RLast= 2.33D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 Eigenvalues --- 0.00649 0.01739 0.01789 0.01925 0.02242 Eigenvalues --- 0.02273 0.02515 0.02671 0.02805 0.03158 Eigenvalues --- 0.09942 0.10672 0.12576 0.13190 0.14061 Eigenvalues --- 0.15465 0.15804 0.16018 0.18881 0.19007 Eigenvalues --- 0.20411 0.20981 0.21916 0.24040 0.30201 Eigenvalues --- 0.32378 0.33461 0.34074 0.34483 0.35200 Eigenvalues --- 0.35281 0.35432 0.35590 0.35807 0.38518 Eigenvalues --- 0.41138 0.42547 0.46161 0.46893 0.48289 Eigenvalues --- 0.531841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.70250200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14814 0.00744 -0.15557 Iteration 1 RMS(Cart)= 0.00522324 RMS(Int)= 0.00002794 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68431 0.00001 0.00033 -0.00012 0.00021 2.68452 R2 2.07412 0.00001 -0.00019 0.00012 -0.00006 2.07406 R3 2.07573 0.00001 -0.00015 0.00024 0.00010 2.07583 R4 2.06390 0.00001 0.00002 0.00010 0.00012 2.06402 R5 2.58821 0.00005 0.00038 0.00000 0.00037 2.58859 R6 2.64589 -0.00031 -0.00005 -0.00053 -0.00057 2.64532 R7 2.64836 -0.00017 -0.00031 -0.00025 -0.00056 2.64780 R8 2.64122 -0.00005 -0.00017 -0.00002 -0.00019 2.64103 R9 2.05017 0.00004 0.00008 0.00003 0.00011 2.05028 R10 2.63423 0.00004 0.00029 -0.00015 0.00014 2.63436 R11 2.05433 -0.00002 0.00000 -0.00008 -0.00007 2.05425 R12 2.64298 -0.00009 -0.00001 -0.00026 -0.00027 2.64271 R13 2.05253 0.00002 0.00000 0.00005 0.00006 2.05259 R14 2.62960 0.00014 0.00019 0.00026 0.00044 2.63005 R15 2.05412 -0.00002 0.00000 -0.00007 -0.00007 2.05405 R16 2.05160 -0.00001 0.00000 -0.00004 -0.00004 2.05156 A1 1.94305 0.00004 -0.00029 0.00056 0.00027 1.94332 A2 1.95485 0.00003 0.00032 -0.00045 -0.00014 1.95471 A3 1.85193 -0.00007 0.00027 -0.00048 -0.00022 1.85172 A4 1.90329 -0.00002 -0.00001 0.00005 0.00004 1.90333 A5 1.91254 0.00003 0.00015 0.00000 0.00015 1.91269 A6 1.89691 -0.00001 -0.00043 0.00032 -0.00011 1.89680 A7 2.05561 -0.00031 -0.00051 -0.00057 -0.00108 2.05453 A8 2.16264 -0.00027 -0.00093 -0.00026 -0.00121 2.16143 A9 2.02637 0.00020 0.00070 0.00032 0.00100 2.02737 A10 2.09230 0.00014 0.00056 -0.00014 0.00040 2.09271 A11 2.08612 -0.00001 -0.00015 0.00015 0.00001 2.08612 A12 2.10598 -0.00007 -0.00025 -0.00045 -0.00070 2.10528 A13 2.09109 0.00009 0.00040 0.00030 0.00070 2.09179 A14 2.10856 0.00001 -0.00021 0.00013 -0.00008 2.10848 A15 2.07893 0.00001 0.00018 0.00010 0.00028 2.07921 A16 2.09565 -0.00002 0.00003 -0.00022 -0.00019 2.09546 A17 2.08195 -0.00004 0.00025 -0.00029 -0.00004 2.08191 A18 2.10047 0.00003 -0.00016 0.00028 0.00012 2.10059 A19 2.10077 0.00000 -0.00009 0.00001 -0.00009 2.10068 A20 2.10345 -0.00003 -0.00010 0.00011 0.00001 2.10347 A21 2.09604 -0.00003 0.00004 -0.00034 -0.00030 2.09575 A22 2.08368 0.00005 0.00005 0.00023 0.00028 2.08396 A23 2.09383 -0.00006 -0.00030 0.00001 -0.00028 2.09355 A24 2.06831 -0.00001 0.00017 -0.00029 -0.00012 2.06819 A25 2.12104 0.00007 0.00012 0.00028 0.00040 2.12145 D1 -0.84371 0.00007 0.00724 0.00594 0.01318 -0.83053 D2 1.29246 0.00010 0.00724 0.00608 0.01333 1.30578 D3 -2.92342 0.00006 0.00706 0.00592 0.01299 -2.91043 D4 -0.52360 0.00348 0.00000 0.00000 0.00000 -0.52360 D5 2.68410 0.00233 -0.00483 0.00125 -0.00357 2.68053 D6 -3.09297 -0.00065 -0.00204 0.00007 -0.00196 -3.09493 D7 0.04964 -0.00069 -0.00272 0.00109 -0.00161 0.04802 D8 -0.01984 0.00054 0.00296 -0.00120 0.00176 -0.01808 D9 3.12276 0.00051 0.00228 -0.00018 0.00210 3.12486 D10 3.09105 0.00056 0.00144 0.00039 0.00185 3.09290 D11 -0.05153 0.00064 0.00259 -0.00048 0.00213 -0.04940 D12 0.01273 -0.00053 -0.00309 0.00159 -0.00151 0.01122 D13 -3.12985 -0.00045 -0.00194 0.00072 -0.00123 -3.13108 D14 0.01404 -0.00023 -0.00094 -0.00014 -0.00108 0.01297 D15 -3.13618 -0.00013 -0.00095 0.00091 -0.00004 -3.13621 D16 -3.12855 -0.00020 -0.00027 -0.00115 -0.00142 -3.12997 D17 0.00441 -0.00010 -0.00028 -0.00010 -0.00038 0.00403 D18 -0.00098 -0.00010 -0.00097 0.00110 0.00012 -0.00086 D19 3.13994 0.00004 0.00013 -0.00018 -0.00005 3.13990 D20 -3.13386 -0.00020 -0.00096 0.00003 -0.00093 -3.13479 D21 0.00706 -0.00006 0.00014 -0.00124 -0.00110 0.00597 D22 -0.00631 0.00011 0.00085 -0.00071 0.00014 -0.00616 D23 3.14043 0.00017 0.00104 -0.00066 0.00038 3.14080 D24 3.13595 -0.00003 -0.00026 0.00057 0.00031 3.13626 D25 -0.00050 0.00003 -0.00007 0.00061 0.00054 0.00004 D26 0.00043 0.00020 0.00118 -0.00063 0.00056 0.00098 D27 -3.14015 0.00012 -0.00001 0.00027 0.00026 -3.13988 D28 3.13691 0.00014 0.00100 -0.00068 0.00032 3.13723 D29 -0.00366 0.00006 -0.00019 0.00022 0.00003 -0.00363 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.021254 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-2.698774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475108 0.099107 0.543700 2 8 0 0.928907 -0.023537 0.365457 3 6 0 1.715103 -0.032790 1.487160 4 6 0 1.388961 0.635330 2.673248 5 6 0 2.284730 0.611698 3.745746 6 6 0 3.504315 -0.055663 3.642785 7 6 0 3.828386 -0.708186 2.449099 8 6 0 2.942255 -0.699844 1.375925 9 1 0 3.176033 -1.202145 0.442301 10 1 0 4.776160 -1.231875 2.354479 11 1 0 4.195704 -0.068008 4.480414 12 1 0 2.022720 1.128452 4.665540 13 1 0 0.448715 1.168584 2.766599 14 1 0 -0.841903 -0.591761 1.313615 15 1 0 -0.767869 1.123283 0.812067 16 1 0 -0.925687 -0.152645 -0.418888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420588 0.000000 3 C 2.388417 1.369820 0.000000 4 C 2.880497 2.443697 1.399842 0.000000 5 C 4.258234 3.697044 2.416827 1.397574 0.000000 6 C 5.046195 4.168289 2.801521 2.427384 1.394044 7 C 4.775179 3.635559 2.418151 2.793935 2.409619 8 C 3.606840 2.352022 1.401155 2.424553 2.787208 9 H 3.877418 2.538622 2.143231 3.398097 3.872621 10 H 5.711940 4.496404 3.400018 3.880874 3.397294 11 H 6.110821 5.254219 3.887698 3.411501 2.157211 12 H 4.928313 4.584128 3.397825 2.148034 1.087063 13 H 2.634105 2.723457 2.164255 1.084959 2.154020 14 H 1.097545 2.087498 2.623136 2.886366 4.139977 15 H 1.098483 2.096117 2.820887 2.890331 4.264570 16 H 1.092234 2.017767 3.259011 3.942056 5.313678 6 7 8 9 10 6 C 0.000000 7 C 1.398461 0.000000 8 C 2.422712 1.391762 0.000000 9 H 3.415448 2.167209 1.085639 0.000000 10 H 2.158887 1.086958 2.145654 2.493534 0.000000 11 H 1.086183 2.161248 3.407081 4.316521 2.492211 12 H 2.154828 3.397983 3.874246 4.959593 4.300416 13 H 3.406343 3.878821 3.412145 4.296624 4.965765 14 H 4.960045 4.807752 3.786214 4.156389 5.749415 15 H 5.258748 5.211499 4.172140 4.593333 6.217883 16 H 6.010949 5.579892 4.299041 4.320557 6.431747 11 12 13 14 15 11 H 0.000000 12 H 2.487499 0.000000 13 H 4.301889 2.466795 0.000000 14 H 5.973309 4.732928 2.622151 0.000000 15 H 6.285937 4.757801 2.302678 1.788409 0.000000 16 H 7.087946 6.015457 3.712406 1.789248 1.779929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0021180 1.5538308 1.2071447 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9916527559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769651961 A.U. after 9 cycles Convg = 0.6463D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192965 0.002381240 -0.000131249 2 8 -0.000981528 -0.004747965 0.000677544 3 6 0.002019643 0.004447201 -0.001400092 4 6 -0.001223798 -0.002097291 0.000882456 5 6 -0.000022195 0.000000282 -0.000002207 6 6 0.000002501 0.000003173 0.000000809 7 6 -0.000004357 0.000001307 -0.000022602 8 6 0.000029660 0.000004488 -0.000004324 9 1 0.000005639 -0.000002539 -0.000001123 10 1 0.000000824 -0.000005366 -0.000008736 11 1 -0.000001015 0.000000892 -0.000006720 12 1 -0.000000636 0.000002605 0.000002275 13 1 -0.000003937 -0.000003169 0.000001948 14 1 -0.000000794 0.000012018 0.000002549 15 1 -0.000002571 0.000000309 0.000000942 16 1 -0.000010401 0.000002816 0.000008531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747965 RMS 0.001138208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003390896 RMS 0.000527122 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 22 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.73D-06 DEPred=-2.70D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.4142D-01 7.1720D-02 Trust test= 1.01D+00 RLast= 2.39D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 Eigenvalues --- 0.00604 0.01732 0.01786 0.01926 0.02241 Eigenvalues --- 0.02276 0.02526 0.02678 0.02816 0.03292 Eigenvalues --- 0.09947 0.10658 0.12567 0.13200 0.14054 Eigenvalues --- 0.15458 0.15803 0.16018 0.18879 0.19036 Eigenvalues --- 0.20432 0.20984 0.21920 0.24037 0.30450 Eigenvalues --- 0.32413 0.33455 0.34087 0.34490 0.35200 Eigenvalues --- 0.35285 0.35437 0.35590 0.35828 0.38598 Eigenvalues --- 0.41139 0.42586 0.46249 0.46884 0.48376 Eigenvalues --- 0.534161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.26906198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04255 -0.05057 -0.00051 0.00853 Iteration 1 RMS(Cart)= 0.00040594 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68452 0.00001 -0.00001 0.00004 0.00003 2.68455 R2 2.07406 -0.00001 0.00001 -0.00004 -0.00004 2.07402 R3 2.07583 0.00000 0.00001 -0.00001 0.00001 2.07584 R4 2.06402 0.00000 0.00000 -0.00001 -0.00001 2.06401 R5 2.58859 -0.00001 0.00000 -0.00002 -0.00003 2.58856 R6 2.64532 0.00001 -0.00002 0.00008 0.00006 2.64537 R7 2.64780 0.00000 -0.00001 0.00004 0.00003 2.64783 R8 2.64103 -0.00002 0.00000 -0.00006 -0.00006 2.64098 R9 2.05028 0.00000 0.00000 0.00001 0.00001 2.05029 R10 2.63436 0.00002 -0.00001 0.00004 0.00003 2.63439 R11 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 R12 2.64271 0.00003 -0.00001 0.00004 0.00003 2.64274 R13 2.05259 -0.00001 0.00000 -0.00002 -0.00002 2.05257 R14 2.63005 -0.00002 0.00001 -0.00005 -0.00004 2.63001 R15 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R16 2.05156 0.00000 0.00000 0.00001 0.00001 2.05157 A1 1.94332 0.00000 0.00003 0.00002 0.00005 1.94337 A2 1.95471 -0.00001 -0.00002 -0.00004 -0.00007 1.95464 A3 1.85172 0.00002 -0.00002 0.00012 0.00010 1.85181 A4 1.90333 -0.00001 0.00000 -0.00006 -0.00006 1.90327 A5 1.91269 0.00000 0.00000 0.00001 0.00001 1.91269 A6 1.89680 -0.00001 0.00002 -0.00004 -0.00003 1.89678 A7 2.05453 0.00002 -0.00002 0.00007 0.00005 2.05458 A8 2.16143 0.00000 0.00000 -0.00006 -0.00006 2.16137 A9 2.02737 0.00000 0.00000 0.00000 0.00001 2.02738 A10 2.09271 0.00006 -0.00001 0.00004 0.00003 2.09274 A11 2.08612 -0.00003 0.00001 0.00000 0.00001 2.08613 A12 2.10528 0.00001 -0.00002 -0.00003 -0.00004 2.10523 A13 2.09179 0.00002 0.00001 0.00002 0.00003 2.09182 A14 2.10848 -0.00001 0.00001 -0.00006 -0.00005 2.10843 A15 2.07921 0.00000 0.00000 0.00001 0.00001 2.07923 A16 2.09546 0.00001 -0.00001 0.00005 0.00004 2.09550 A17 2.08191 0.00002 -0.00002 0.00006 0.00005 2.08196 A18 2.10059 -0.00001 0.00001 -0.00003 -0.00001 2.10058 A19 2.10068 -0.00001 0.00000 -0.00003 -0.00003 2.10065 A20 2.10347 0.00000 0.00001 0.00000 0.00000 2.10347 A21 2.09575 0.00001 -0.00001 0.00005 0.00004 2.09578 A22 2.08396 -0.00001 0.00001 -0.00005 -0.00004 2.08392 A23 2.09355 -0.00004 0.00000 -0.00005 -0.00004 2.09351 A24 2.06819 0.00003 -0.00001 0.00008 0.00007 2.06826 A25 2.12145 0.00001 0.00001 -0.00004 -0.00003 2.12142 D1 -0.83053 0.00001 0.00017 0.00082 0.00099 -0.82954 D2 1.30578 0.00000 0.00018 0.00073 0.00090 1.30668 D3 -2.91043 0.00000 0.00017 0.00072 0.00089 -2.90954 D4 -0.52360 0.00339 0.00000 0.00000 0.00000 -0.52360 D5 2.68053 0.00236 0.00011 0.00029 0.00039 2.68092 D6 -3.09493 -0.00059 0.00002 0.00009 0.00012 -3.09481 D7 0.04802 -0.00064 0.00008 0.00023 0.00031 0.04833 D8 -0.01808 0.00048 -0.00009 -0.00020 -0.00029 -0.01837 D9 3.12486 0.00043 -0.00003 -0.00006 -0.00009 3.12477 D10 3.09290 0.00051 0.00000 -0.00017 -0.00017 3.09273 D11 -0.04940 0.00058 -0.00006 -0.00015 -0.00021 -0.04961 D12 0.01122 -0.00048 0.00010 0.00011 0.00021 0.01143 D13 -3.13108 -0.00041 0.00004 0.00012 0.00017 -3.13091 D14 0.01297 -0.00020 0.00001 0.00022 0.00022 0.01319 D15 -3.13621 -0.00013 0.00005 0.00005 0.00010 -3.13611 D16 -3.12997 -0.00014 -0.00005 0.00008 0.00003 -3.12994 D17 0.00403 -0.00008 0.00000 -0.00009 -0.00009 0.00394 D18 -0.00086 -0.00010 0.00006 -0.00014 -0.00007 -0.00094 D19 3.13990 0.00003 -0.00001 -0.00007 -0.00007 3.13982 D20 -3.13479 -0.00017 0.00001 0.00003 0.00005 -3.13475 D21 0.00597 -0.00003 -0.00005 0.00010 0.00005 0.00601 D22 -0.00616 0.00010 -0.00005 0.00004 -0.00001 -0.00617 D23 3.14080 0.00016 -0.00004 0.00007 0.00003 3.14084 D24 3.13626 -0.00003 0.00002 -0.00003 -0.00001 3.13626 D25 0.00004 0.00003 0.00003 0.00000 0.00003 0.00008 D26 0.00098 0.00019 -0.00004 -0.00003 -0.00006 0.00092 D27 -3.13988 0.00011 0.00002 -0.00004 -0.00002 -3.13990 D28 3.13723 0.00013 -0.00004 -0.00006 -0.00010 3.13713 D29 -0.00363 0.00005 0.00002 -0.00007 -0.00006 -0.00369 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-3.148726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4206 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4012 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R9 R(4,13) 1.085 -DE/DX = 0.0 ! ! R10 R(5,6) 1.394 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3985 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3442 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.9966 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0955 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0529 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5889 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7156 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8407 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.1596 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9034 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 119.526 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.6235 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.8505 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.8072 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.1302 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0612 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2847 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3549 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3604 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5199 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0774 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.402 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9516 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.4985 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5499 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -47.5857 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 74.8159 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -166.7556 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -30.0 -DE/DX = 0.0034 ! ! D5 D(1,2,3,8) 153.5828 -DE/DX = 0.0024 ! ! D6 D(2,3,4,5) -177.3263 -DE/DX = -0.0006 ! ! D7 D(2,3,4,13) 2.7515 -DE/DX = -0.0006 ! ! D8 D(8,3,4,5) -1.0362 -DE/DX = 0.0005 ! ! D9 D(8,3,4,13) 179.0416 -DE/DX = 0.0004 ! ! D10 D(2,3,8,7) 177.2102 -DE/DX = 0.0005 ! ! D11 D(2,3,8,9) -2.8303 -DE/DX = 0.0006 ! ! D12 D(4,3,8,7) 0.6429 -DE/DX = -0.0005 ! ! D13 D(4,3,8,9) -179.3976 -DE/DX = -0.0004 ! ! D14 D(3,4,5,6) 0.7431 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.6918 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.334 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) 0.2311 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.0494 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.9029 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.6104 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.3418 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.3532 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9548 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6945 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0026 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0563 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.902 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.7503 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2079 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03994137 RMS(Int)= 0.01338457 Iteration 2 RMS(Cart)= 0.00173629 RMS(Int)= 0.01333387 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.01333387 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333387 Iteration 1 RMS(Cart)= 0.01652907 RMS(Int)= 0.00544870 Iteration 2 RMS(Cart)= 0.00679362 RMS(Int)= 0.00607028 Iteration 3 RMS(Cart)= 0.00277953 RMS(Int)= 0.00662570 Iteration 4 RMS(Cart)= 0.00113556 RMS(Int)= 0.00688961 Iteration 5 RMS(Cart)= 0.00046368 RMS(Int)= 0.00700267 Iteration 6 RMS(Cart)= 0.00018929 RMS(Int)= 0.00704966 Iteration 7 RMS(Cart)= 0.00007727 RMS(Int)= 0.00706897 Iteration 8 RMS(Cart)= 0.00003154 RMS(Int)= 0.00707688 Iteration 9 RMS(Cart)= 0.00001288 RMS(Int)= 0.00708011 Iteration 10 RMS(Cart)= 0.00000526 RMS(Int)= 0.00708143 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00708197 Iteration 12 RMS(Cart)= 0.00000088 RMS(Int)= 0.00708219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476539 0.062496 0.529277 2 8 0 0.935211 0.062369 0.367529 3 6 0 1.705616 0.000718 1.498571 4 6 0 1.412034 0.691280 2.681008 5 6 0 2.307638 0.639133 3.752627 6 6 0 3.503470 -0.069064 3.649756 7 6 0 3.805712 -0.728732 2.454841 8 6 0 2.918596 -0.692182 1.383088 9 1 0 3.139317 -1.195650 0.446905 10 1 0 4.738480 -1.278174 2.356811 11 1 0 4.195970 -0.102163 4.485911 12 1 0 2.065853 1.168937 4.670565 13 1 0 0.493979 1.262245 2.772981 14 1 0 -0.799942 -0.725974 1.221751 15 1 0 -0.849397 1.031515 0.889716 16 1 0 -0.894578 -0.126751 -0.462089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420986 0.000000 3 C 2.388544 1.369883 0.000000 4 C 2.931216 2.444396 1.400437 0.000000 5 C 4.298155 3.697986 2.418838 1.397567 0.000000 6 C 5.059167 4.169681 2.804416 2.427076 1.393607 7 C 4.761461 3.636274 2.420115 2.792361 2.408222 8 C 3.581267 2.352557 1.401702 2.422456 2.785748 9 H 3.829376 2.539093 2.143081 3.396354 3.871165 10 H 5.686273 4.496571 3.401531 3.879317 3.396081 11 H 6.124900 5.255539 3.890585 3.411381 2.157087 12 H 4.983797 4.584643 3.399419 2.148015 1.087088 13 H 2.723144 2.724076 2.164171 1.085028 2.153447 14 H 1.098087 2.088525 2.623458 3.005142 4.233900 15 H 1.099063 2.096843 2.821584 2.904920 4.279848 16 H 1.092418 2.017960 3.259055 3.983553 5.348327 6 7 8 9 10 6 C 0.000000 7 C 1.397975 0.000000 8 C 2.422425 1.391749 0.000000 9 H 3.414683 2.166541 1.085649 0.000000 10 H 2.158450 1.086993 2.145577 2.492363 0.000000 11 H 1.086189 2.161050 3.406952 4.315762 2.492065 12 H 2.154400 3.396718 3.872782 4.958114 4.299389 13 H 3.405606 3.877213 3.410332 4.295310 4.964144 14 H 4.984586 4.767868 3.722190 4.042121 5.680441 15 H 5.270346 5.217100 4.172808 4.589791 6.221849 16 H 6.021082 5.564494 4.273720 4.270962 6.403383 11 12 13 14 15 11 H 0.000000 12 H 2.487406 0.000000 13 H 4.301218 2.465830 0.000000 14 H 6.000252 4.868037 2.834354 0.000000 15 H 6.298696 4.776231 2.324776 1.789263 0.000000 16 H 7.099084 6.065237 3.784585 1.789788 1.780730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0017314 1.5437116 1.2079784 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7393528892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768490357 A.U. after 12 cycles Convg = 0.6747D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417635 0.002828418 0.000956839 2 8 -0.001932555 -0.005683367 -0.000232865 3 6 0.006923219 0.007457561 -0.001389189 4 6 -0.002490248 -0.003366721 0.001027703 5 6 -0.000982309 0.000275659 -0.000013785 6 6 0.000443043 -0.000144894 -0.000374658 7 6 0.000544053 -0.000232676 0.000276888 8 6 -0.001508174 -0.001090369 0.000259219 9 1 -0.000021976 -0.000055106 -0.000014629 10 1 0.000035223 0.000044291 -0.000009315 11 1 -0.000013986 -0.000031416 0.000012877 12 1 -0.000002528 0.000042831 -0.000021566 13 1 -0.000420201 0.000022241 -0.000205229 14 1 0.000173325 0.000294027 -0.000224903 15 1 -0.000140839 -0.000437531 -0.000181719 16 1 -0.000188412 0.000077052 0.000134332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457561 RMS 0.001911069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004400732 RMS 0.000855028 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00604 0.01732 0.01786 0.01926 0.02242 Eigenvalues --- 0.02277 0.02527 0.02679 0.02817 0.03302 Eigenvalues --- 0.09946 0.10659 0.12565 0.13201 0.14053 Eigenvalues --- 0.15455 0.15802 0.16018 0.18876 0.19024 Eigenvalues --- 0.20391 0.20977 0.21919 0.24009 0.30428 Eigenvalues --- 0.32390 0.33452 0.34083 0.34485 0.35200 Eigenvalues --- 0.35285 0.35436 0.35588 0.35823 0.38591 Eigenvalues --- 0.41141 0.42573 0.46244 0.46884 0.48369 Eigenvalues --- 0.534001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.05138243D-05. DidBck=T Rises=T RFO-DIIS coefs: -0.09160 1.09160 Iteration 1 RMS(Cart)= 0.07751087 RMS(Int)= 0.06111482 Iteration 2 RMS(Cart)= 0.00768428 RMS(Int)= 0.05890721 Iteration 3 RMS(Cart)= 0.00170515 RMS(Int)= 0.05822160 Iteration 4 RMS(Cart)= 0.00064913 RMS(Int)= 0.05797686 Iteration 5 RMS(Cart)= 0.00024644 RMS(Int)= 0.05788612 Iteration 6 RMS(Cart)= 0.00009365 RMS(Int)= 0.05785196 Iteration 7 RMS(Cart)= 0.00003559 RMS(Int)= 0.05783903 Iteration 8 RMS(Cart)= 0.00001353 RMS(Int)= 0.05783412 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.05783225 Iteration 10 RMS(Cart)= 0.00000196 RMS(Int)= 0.05783154 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.05783127 Iteration 1 RMS(Cart)= 0.04212947 RMS(Int)= 0.01413888 Iteration 2 RMS(Cart)= 0.01765247 RMS(Int)= 0.01573886 Iteration 3 RMS(Cart)= 0.00725994 RMS(Int)= 0.01718127 Iteration 4 RMS(Cart)= 0.00297091 RMS(Int)= 0.01786765 Iteration 5 RMS(Cart)= 0.00121384 RMS(Int)= 0.01816182 Iteration 6 RMS(Cart)= 0.00049566 RMS(Int)= 0.01828409 Iteration 7 RMS(Cart)= 0.00020236 RMS(Int)= 0.01833435 Iteration 8 RMS(Cart)= 0.00008261 RMS(Int)= 0.01835493 Iteration 9 RMS(Cart)= 0.00003372 RMS(Int)= 0.01836333 Iteration 10 RMS(Cart)= 0.00001376 RMS(Int)= 0.01836677 Iteration 11 RMS(Cart)= 0.00000562 RMS(Int)= 0.01836817 Iteration 12 RMS(Cart)= 0.00000229 RMS(Int)= 0.01836874 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.01836898 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68527 0.00064 -0.00105 0.00009 0.00377 2.68904 R2 2.07508 -0.00041 -0.00105 0.00004 0.00617 2.08125 R3 2.07693 -0.00040 -0.00130 0.00021 0.00625 2.08318 R4 2.06437 -0.00006 -0.00051 0.00012 0.00202 2.06639 R5 2.58870 0.00091 -0.00054 0.00001 0.00049 2.58920 R6 2.64644 -0.00070 -0.00060 -0.00050 0.00048 2.64692 R7 2.64883 -0.00060 -0.00052 -0.00031 0.00045 2.64929 R8 2.64102 -0.00047 0.00022 -0.00012 0.00057 2.64159 R9 2.05041 0.00035 -0.00026 0.00008 0.00060 2.05101 R10 2.63354 0.00089 0.00075 -0.00006 0.00048 2.63401 R11 2.05430 0.00000 0.00003 -0.00007 0.00017 2.05447 R12 2.64179 0.00020 0.00130 -0.00027 -0.00039 2.64140 R13 2.05260 0.00000 -0.00007 0.00004 0.00015 2.05275 R14 2.63002 0.00039 -0.00046 0.00029 0.00025 2.63027 R15 2.05412 0.00001 0.00000 -0.00006 0.00030 2.05441 R16 2.05158 0.00003 0.00002 -0.00003 0.00003 2.05161 A1 1.94370 -0.00021 -0.00070 0.00047 0.00187 1.94556 A2 1.95461 0.00040 0.00026 -0.00041 -0.00034 1.95426 A3 1.85133 0.00029 0.00065 -0.00034 -0.00293 1.84840 A4 1.90324 -0.00013 0.00006 0.00004 -0.00011 1.90313 A5 1.91260 -0.00007 -0.00007 0.00014 -0.00044 1.91216 A6 1.89709 -0.00027 -0.00019 0.00009 0.00191 1.89900 A7 2.05415 -0.00160 0.00159 -0.00073 -0.00205 2.05211 A8 2.16161 -0.00213 0.00112 -0.00055 -0.00289 2.15872 A9 2.02739 0.00128 -0.00112 0.00068 0.00136 2.02875 A10 2.08832 0.00109 0.00435 -0.00011 0.00005 2.08837 A11 2.08826 -0.00028 -0.00234 0.00024 -0.00004 2.08821 A12 2.10415 -0.00016 0.00199 -0.00066 0.00057 2.10473 A13 2.09077 0.00044 0.00035 0.00042 -0.00066 2.09011 A14 2.10860 -0.00025 -0.00004 0.00002 0.00045 2.10904 A15 2.07916 0.00010 -0.00025 0.00017 -0.00055 2.07861 A16 2.09537 0.00015 0.00031 -0.00018 0.00006 2.09543 A17 2.08106 0.00026 0.00097 -0.00023 -0.00081 2.08025 A18 2.10103 -0.00012 -0.00061 0.00027 0.00054 2.10156 A19 2.10107 -0.00013 -0.00033 -0.00005 0.00026 2.10133 A20 2.10368 -0.00037 -0.00025 0.00011 0.00073 2.10441 A21 2.09570 0.00017 0.00038 -0.00036 -0.00259 2.09311 A22 2.08380 0.00020 -0.00014 0.00024 0.00057 2.08437 A23 2.09570 -0.00041 -0.00204 -0.00004 -0.00055 2.09515 A24 2.06715 0.00020 0.00127 -0.00029 -0.00680 2.06035 A25 2.12033 0.00021 0.00078 0.00033 0.00510 2.12542 D1 -0.82971 0.00002 -0.01528 0.01319 -0.00317 -0.83288 D2 1.30668 -0.00002 -0.01553 0.01329 -0.00220 1.30448 D3 -2.90949 0.00005 -0.01521 0.01297 -0.00188 -2.91137 D4 -0.69813 0.00440 0.19052 0.00000 0.00000 -0.69813 D5 2.56042 0.00187 0.13501 -0.00008 0.01385 2.57426 D6 -3.06438 -0.00145 -0.03121 -0.00035 0.03559 -3.02879 D7 0.08173 -0.00153 -0.03503 0.00051 0.01336 0.09509 D8 -0.04360 0.00117 0.02593 -0.00021 0.02137 -0.02223 D9 3.10251 0.00109 0.02210 0.00065 -0.00086 3.10166 D10 3.06628 0.00100 0.02705 0.00064 -0.00913 3.05715 D11 -0.07985 0.00123 0.03091 0.00048 0.06635 -0.01349 D12 0.03643 -0.00119 -0.02587 0.00059 0.00434 0.04077 D13 -3.10970 -0.00096 -0.02200 0.00043 0.07982 -3.02988 D14 0.02355 -0.00045 -0.01038 -0.00037 -0.01352 0.01003 D15 -3.12936 -0.00032 -0.00744 0.00063 -0.01780 3.13602 D16 -3.12253 -0.00037 -0.00658 -0.00122 0.00852 -3.11400 D17 0.00775 -0.00025 -0.00364 -0.00023 0.00424 0.01199 D18 0.00404 -0.00030 -0.00549 0.00057 -0.02000 -0.01596 D19 3.13802 0.00007 0.00210 -0.00018 -0.00249 3.13554 D20 -3.12613 -0.00043 -0.00845 -0.00044 -0.01567 3.14139 D21 0.00785 -0.00006 -0.00086 -0.00119 0.00184 0.00969 D22 -0.01147 0.00030 0.00563 -0.00018 0.04605 0.03459 D23 3.13261 0.00039 0.00854 -0.00026 -0.01150 3.12111 D24 3.13774 -0.00008 -0.00195 0.00057 0.02854 -3.11691 D25 -0.00137 0.00002 0.00095 0.00049 -0.02901 -0.03038 D26 -0.00881 0.00047 0.01009 -0.00040 -0.03842 -0.04723 D27 3.13745 0.00023 -6.85261 -0.00024 -0.11675 3.02070 D28 3.13031 0.00037 0.00720 -0.00032 0.01885 -3.13402 D29 -0.00661 0.00013 0.00322 -0.00016 -0.05948 -0.06609 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.080920 0.001800 NO RMS Displacement 0.021428 0.001200 NO Predicted change in Energy=-5.023602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479056 0.068580 0.526940 2 8 0 0.935185 0.052038 0.370356 3 6 0 1.698248 -0.022800 1.505885 4 6 0 1.402738 0.668974 2.687434 5 6 0 2.309417 0.639774 3.750973 6 6 0 3.510585 -0.059661 3.646912 7 6 0 3.795399 -0.753559 2.467446 8 6 0 2.912113 -0.714972 1.392438 9 1 0 3.162195 -1.152828 0.430975 10 1 0 4.737083 -1.287274 2.366092 11 1 0 4.212660 -0.073056 4.475704 12 1 0 2.073416 1.184175 4.661957 13 1 0 0.484378 1.240266 2.778068 14 1 0 -0.817804 -0.722115 1.214710 15 1 0 -0.842164 1.043108 0.892545 16 1 0 -0.892971 -0.110649 -0.469186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422979 0.000000 3 C 2.389004 1.370144 0.000000 4 C 2.927346 2.442962 1.400690 0.000000 5 C 4.300725 3.696284 2.419287 1.397868 0.000000 6 C 5.066350 4.169051 2.805337 2.427865 1.393858 7 C 4.765758 3.636977 2.420051 2.792279 2.407688 8 C 3.586512 2.353975 1.401941 2.422919 2.785905 9 H 3.841843 2.532776 2.139050 3.392088 3.868209 10 H 5.694640 4.497905 3.401965 3.879178 3.394845 11 H 6.133922 5.254653 3.891608 3.412357 2.157706 12 H 4.985783 4.582046 3.399754 2.148019 1.087180 13 H 2.714522 2.722534 2.165009 1.085345 2.153579 14 H 1.101353 2.094091 2.627612 3.005803 4.250516 15 H 1.102369 2.100921 2.822418 2.898480 4.273845 16 H 1.093488 2.018279 3.259301 3.980243 5.350529 6 7 8 9 10 6 C 0.000000 7 C 1.397768 0.000000 8 C 2.422862 1.391879 0.000000 9 H 3.414476 2.169696 1.085666 0.000000 10 H 2.156811 1.087149 2.146170 2.498605 0.000000 11 H 1.086271 2.161085 3.407347 4.316158 2.489941 12 H 2.154738 3.396456 3.872974 4.954617 4.298160 13 H 3.406263 3.877458 3.411279 4.290274 4.964240 14 H 5.008933 4.780375 3.734156 4.079234 5.701040 15 H 5.267738 5.216830 4.175564 4.590215 6.223344 16 H 6.027949 5.569376 4.278961 4.282615 6.412546 11 12 13 14 15 11 H 0.000000 12 H 2.488310 0.000000 13 H 4.301961 2.465203 0.000000 14 H 6.030003 4.886369 2.826784 0.000000 15 H 6.295721 4.767491 2.313824 1.794546 0.000000 16 H 7.107800 6.066683 3.777131 1.793056 1.785511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0112536 1.5422184 1.2064360 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6434733994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767987066 A.U. after 11 cycles Convg = 0.8085D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631556 0.002959297 0.001519978 2 8 -0.003326733 -0.006118484 0.000365838 3 6 0.006885343 0.008054036 -0.000988368 4 6 -0.001983805 -0.003025041 0.001309298 5 6 -0.001119397 0.000396286 -0.000119066 6 6 -0.001662741 -0.003028743 0.000915664 7 6 0.003172965 0.003264452 -0.001535661 8 6 -0.001168341 0.001933092 -0.000916497 9 1 -0.000983394 -0.003518148 0.001229691 10 1 -0.000265471 -0.000368225 -0.000023465 11 1 -0.000156914 -0.000191780 0.000024280 12 1 0.000083047 0.000128496 -0.000115200 13 1 -0.000308756 -0.000310275 -0.000162752 14 1 0.001066018 0.001797302 -0.001464604 15 1 0.000535239 -0.002321863 -0.000962961 16 1 -0.000135505 0.000349598 0.000923826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054036 RMS 0.002331273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004528338 RMS 0.001115609 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.03D-04 DEPred=-5.02D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.93D-01 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00604 0.01735 0.01789 0.01930 0.02246 Eigenvalues --- 0.02280 0.02530 0.02684 0.02811 0.03308 Eigenvalues --- 0.09943 0.10666 0.12557 0.13200 0.14043 Eigenvalues --- 0.15452 0.15784 0.16009 0.18877 0.19013 Eigenvalues --- 0.20377 0.20972 0.21919 0.23997 0.30394 Eigenvalues --- 0.32384 0.33452 0.34085 0.34486 0.35200 Eigenvalues --- 0.35285 0.35436 0.35589 0.35821 0.38577 Eigenvalues --- 0.41142 0.42576 0.46243 0.46884 0.48365 Eigenvalues --- 0.533881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.20050205D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.04957 1.04957 Iteration 1 RMS(Cart)= 0.03235302 RMS(Int)= 0.00083145 Iteration 2 RMS(Cart)= 0.00103004 RMS(Int)= 0.00008847 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00008847 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000388 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68904 -0.00080 -0.00395 0.00204 -0.00192 2.68712 R2 2.08125 -0.00254 -0.00648 -0.00122 -0.00769 2.07356 R3 2.08318 -0.00255 -0.00656 -0.00071 -0.00727 2.07591 R4 2.06639 -0.00085 -0.00212 0.00009 -0.00203 2.06436 R5 2.58920 0.00089 -0.00052 0.00358 0.00306 2.59226 R6 2.64692 -0.00067 -0.00050 -0.00045 -0.00091 2.64601 R7 2.64929 -0.00068 -0.00047 -0.00258 -0.00305 2.64624 R8 2.64159 -0.00086 -0.00060 -0.00155 -0.00211 2.63948 R9 2.05101 0.00008 -0.00063 0.00063 0.00000 2.05100 R10 2.63401 0.00073 -0.00050 0.00244 0.00194 2.63595 R11 2.05447 -0.00005 -0.00018 0.00004 -0.00014 2.05433 R12 2.64140 0.00032 0.00041 -0.00016 0.00021 2.64160 R13 2.05275 -0.00008 -0.00016 0.00000 -0.00016 2.05260 R14 2.63027 0.00022 -0.00026 0.00163 0.00134 2.63161 R15 2.05441 -0.00005 -0.00031 0.00003 -0.00028 2.05413 R16 2.05161 0.00010 -0.00003 0.00003 0.00000 2.05161 A1 1.94556 -0.00064 -0.00196 -0.00132 -0.00328 1.94228 A2 1.95426 0.00040 0.00036 0.00206 0.00242 1.95668 A3 1.84840 0.00078 0.00308 0.00203 0.00511 1.85351 A4 1.90313 -0.00006 0.00011 -0.00065 -0.00054 1.90259 A5 1.91216 0.00001 0.00046 0.00032 0.00078 1.91294 A6 1.89900 -0.00047 -0.00200 -0.00243 -0.00444 1.89456 A7 2.05211 -0.00102 0.00215 -0.00455 -0.00240 2.04970 A8 2.15872 -0.00137 0.00304 -0.00732 -0.00468 2.15403 A9 2.02875 0.00056 -0.00143 0.00646 0.00466 2.03341 A10 2.08837 0.00112 -0.00005 0.00489 0.00459 2.09297 A11 2.08821 -0.00022 0.00005 -0.00146 -0.00127 2.08694 A12 2.10473 -0.00022 -0.00060 -0.00210 -0.00274 2.10199 A13 2.09011 0.00045 0.00069 0.00350 0.00414 2.09425 A14 2.10904 -0.00035 -0.00047 -0.00170 -0.00209 2.10695 A15 2.07861 0.00016 0.00058 0.00155 0.00209 2.08070 A16 2.09543 0.00019 -0.00006 0.00015 0.00005 2.09548 A17 2.08025 0.00042 0.00085 0.00208 0.00295 2.08320 A18 2.10156 -0.00021 -0.00056 -0.00148 -0.00202 2.09955 A19 2.10133 -0.00021 -0.00027 -0.00066 -0.00090 2.10043 A20 2.10441 -0.00047 -0.00077 -0.00083 -0.00168 2.10273 A21 2.09311 0.00051 0.00272 0.00066 0.00335 2.09646 A22 2.08437 0.00005 -0.00059 0.00023 -0.00039 2.08398 A23 2.09515 -0.00044 0.00058 -0.00252 -0.00180 2.09335 A24 2.06035 0.00094 0.00714 0.00160 0.00888 2.06923 A25 2.12542 -0.00042 -0.00535 0.00039 -0.00482 2.12060 D1 -0.83288 0.00015 0.00333 0.02346 0.02679 -0.80609 D2 1.30448 -0.00010 0.00231 0.02313 0.02544 1.32992 D3 -2.91137 0.00002 0.00197 0.02256 0.02454 -2.88683 D4 -0.69813 0.00453 0.00000 0.00000 0.00000 -0.69813 D5 2.57426 0.00161 -0.01453 -0.03604 -0.05050 2.52376 D6 -3.02879 -0.00240 -0.03736 -0.01655 -0.05379 -3.08258 D7 0.09509 -0.00177 -0.01403 -0.02055 -0.03452 0.06058 D8 -0.02223 0.00056 -0.02243 0.02073 -0.00168 -0.02390 D9 3.10166 0.00119 0.00090 0.01673 0.01760 3.11926 D10 3.05715 0.00129 0.00958 0.01209 0.02183 3.07898 D11 -0.01349 0.00001 -0.06964 0.02041 -0.04910 -0.06259 D12 0.04077 -0.00130 -0.00456 -0.02143 -0.02605 0.01472 D13 -3.02988 -0.00258 -0.08378 -0.01311 -0.09699 -3.12686 D14 0.01003 -0.00012 0.01419 -0.00688 0.00735 0.01738 D15 3.13602 0.00017 0.01869 -0.00692 0.01178 -3.13538 D16 -3.11400 -0.00073 -0.00895 -0.00286 -0.01177 -3.12577 D17 0.01199 -0.00044 -0.00445 -0.00289 -0.00734 0.00465 D18 -0.01596 0.00037 0.02099 -0.00654 0.01443 -0.00153 D19 3.13554 0.00027 0.00261 0.00042 0.00300 3.13853 D20 3.14139 0.00008 0.01645 -0.00652 0.00994 -3.13186 D21 0.00969 -0.00002 -0.00193 0.00044 -0.00149 0.00820 D22 0.03459 -0.00112 -0.04834 0.00594 -0.04244 -0.00785 D23 3.12111 0.00075 0.01207 0.00700 0.01906 3.14017 D24 -3.11691 -0.00102 -0.02995 -0.00102 -0.03100 3.13527 D25 -0.03038 0.00085 0.03045 0.00003 0.03049 0.00011 D26 -0.04723 0.00162 0.04032 0.00816 0.04848 0.00125 D27 3.02070 0.00300 0.12253 -0.00043 0.12212 -3.14036 D28 -3.13402 -0.00026 -0.01978 0.00710 -0.01270 3.13646 D29 -0.06609 0.00113 0.06243 -0.00150 0.06095 -0.00515 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.087808 0.001800 NO RMS Displacement 0.032444 0.001200 NO Predicted change in Energy=-5.972814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471789 0.060364 0.537995 2 8 0 0.938834 0.083744 0.360287 3 6 0 1.718987 0.022458 1.486936 4 6 0 1.414478 0.700495 2.673581 5 6 0 2.302236 0.638643 3.750141 6 6 0 3.497204 -0.073670 3.648306 7 6 0 3.802907 -0.732121 2.453715 8 6 0 2.921036 -0.687391 1.376868 9 1 0 3.141150 -1.193534 0.441970 10 1 0 4.731322 -1.289705 2.360379 11 1 0 4.183897 -0.114843 4.488877 12 1 0 2.057251 1.162467 4.670676 13 1 0 0.494876 1.270324 2.760746 14 1 0 -0.771339 -0.724259 1.244158 15 1 0 -0.860243 1.025784 0.889875 16 1 0 -0.899387 -0.148756 -0.445263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421965 0.000000 3 C 2.387765 1.371762 0.000000 4 C 2.920359 2.440891 1.400209 0.000000 5 C 4.283398 3.695658 2.417015 1.396753 0.000000 6 C 5.044294 4.169065 2.800503 2.426348 1.394886 7 C 4.750899 3.640191 2.418011 2.793800 2.410752 8 C 3.574088 2.357374 1.400329 2.424336 2.788136 9 H 3.825547 2.547216 2.143161 3.398357 3.873583 10 H 5.675925 4.502188 3.399829 3.880778 3.398591 11 H 6.108648 5.255010 3.886681 3.410243 2.157341 12 H 4.968876 4.581916 3.398565 2.148247 1.087104 13 H 2.709071 2.714273 2.162917 1.085344 2.155104 14 H 1.097282 2.087771 2.611178 2.975058 4.193365 15 H 1.098523 2.098710 2.831179 2.908914 4.281620 16 H 1.092414 2.020402 3.258618 3.975222 5.335897 6 7 8 9 10 6 C 0.000000 7 C 1.397877 0.000000 8 C 2.422407 1.392587 0.000000 9 H 3.414889 2.167474 1.085664 0.000000 10 H 2.158830 1.086998 2.146441 2.493629 0.000000 11 H 1.086187 2.160571 3.406938 4.316058 2.492083 12 H 2.155629 3.398778 3.875212 4.960598 4.301311 13 H 3.407060 3.879063 3.410868 4.295357 4.966037 14 H 4.942029 4.731471 3.694943 4.021355 5.643133 15 H 5.273053 5.223102 4.179737 4.597515 6.228119 16 H 6.007742 5.554815 4.266840 4.266695 6.393612 11 12 13 14 15 11 H 0.000000 12 H 2.487407 0.000000 13 H 4.302790 2.469916 0.000000 14 H 5.954322 4.827182 2.807436 0.000000 15 H 6.300571 4.777543 2.322995 1.787756 0.000000 16 H 7.084255 6.052590 3.773095 1.789341 1.778671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9794147 1.5483969 1.2116735 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8191989914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768596135 A.U. after 11 cycles Convg = 0.9225D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086132 0.002737686 0.000450324 2 8 -0.000937350 -0.005207541 0.000053808 3 6 0.002843974 0.005196985 -0.001232338 4 6 -0.001641869 -0.002558708 0.000676078 5 6 0.000022607 0.000048409 -0.000052278 6 6 0.000006006 -0.000037137 -0.000002620 7 6 0.000044148 -0.000038888 0.000146073 8 6 -0.000283333 -0.000078909 0.000029305 9 1 -0.000061169 0.000045319 -0.000023303 10 1 0.000007187 0.000058251 0.000059778 11 1 0.000045159 -0.000000627 0.000002648 12 1 0.000012916 -0.000039541 -0.000012542 13 1 -0.000036785 0.000036089 -0.000055454 14 1 -0.000023593 -0.000076122 -0.000034564 15 1 0.000038434 -0.000039291 0.000027502 16 1 0.000049801 -0.000045975 -0.000032417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207541 RMS 0.001308463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003740779 RMS 0.000591968 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.09D-04 DEPred=-5.97D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.20D-01 DXNew= 8.4090D-02 6.5888D-01 Trust test= 1.02D+00 RLast= 2.20D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 Eigenvalues --- 0.00621 0.01741 0.01788 0.01924 0.02238 Eigenvalues --- 0.02280 0.02497 0.02675 0.02765 0.02984 Eigenvalues --- 0.09938 0.10668 0.12605 0.13180 0.14067 Eigenvalues --- 0.15460 0.15801 0.16018 0.18887 0.19023 Eigenvalues --- 0.20435 0.21082 0.21924 0.24067 0.29446 Eigenvalues --- 0.32397 0.33464 0.34074 0.34497 0.35200 Eigenvalues --- 0.35289 0.35440 0.35588 0.35729 0.38585 Eigenvalues --- 0.41105 0.42486 0.46351 0.46906 0.48276 Eigenvalues --- 0.530111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.74674430D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15038 0.00750 -0.15788 Iteration 1 RMS(Cart)= 0.00378302 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68712 0.00003 0.00031 -0.00017 0.00013 2.68726 R2 2.07356 0.00003 -0.00018 0.00032 0.00013 2.07370 R3 2.07591 -0.00004 -0.00011 -0.00005 -0.00015 2.07575 R4 2.06436 0.00002 0.00001 0.00007 0.00009 2.06445 R5 2.59226 0.00005 0.00054 0.00007 0.00061 2.59287 R6 2.64601 -0.00036 -0.00006 -0.00060 -0.00065 2.64536 R7 2.64624 -0.00021 -0.00039 -0.00022 -0.00060 2.64564 R8 2.63948 0.00002 -0.00023 0.00028 0.00005 2.63953 R9 2.05100 0.00004 0.00009 -0.00007 0.00003 2.05103 R10 2.63595 0.00002 0.00037 -0.00032 0.00005 2.63600 R11 2.05433 -0.00003 0.00001 -0.00010 -0.00009 2.05424 R12 2.64160 -0.00006 -0.00003 -0.00019 -0.00022 2.64138 R13 2.05260 0.00003 0.00000 0.00010 0.00010 2.05269 R14 2.63161 0.00017 0.00024 0.00024 0.00048 2.63209 R15 2.05413 -0.00003 0.00000 -0.00009 -0.00008 2.05405 R16 2.05161 -0.00001 0.00000 -0.00005 -0.00004 2.05157 A1 1.94228 0.00003 -0.00020 0.00007 -0.00012 1.94216 A2 1.95668 0.00000 0.00031 0.00001 0.00032 1.95700 A3 1.85351 -0.00010 0.00031 -0.00085 -0.00055 1.85296 A4 1.90259 0.00003 -0.00010 0.00044 0.00034 1.90293 A5 1.91294 -0.00003 0.00005 -0.00031 -0.00027 1.91268 A6 1.89456 0.00007 -0.00037 0.00062 0.00026 1.89481 A7 2.04970 -0.00054 -0.00068 -0.00101 -0.00169 2.04801 A8 2.15403 -0.00036 -0.00116 0.00025 -0.00095 2.15309 A9 2.03341 0.00026 0.00092 0.00004 0.00092 2.03433 A10 2.09297 0.00019 0.00070 -0.00021 0.00046 2.09343 A11 2.08694 -0.00004 -0.00020 0.00004 -0.00015 2.08679 A12 2.10199 -0.00003 -0.00032 0.00013 -0.00019 2.10180 A13 2.09425 0.00007 0.00052 -0.00017 0.00034 2.09459 A14 2.10695 0.00002 -0.00024 0.00031 0.00007 2.10702 A15 2.08070 0.00001 0.00023 -0.00002 0.00021 2.08091 A16 2.09548 -0.00003 0.00002 -0.00028 -0.00027 2.09521 A17 2.08320 -0.00004 0.00032 -0.00039 -0.00008 2.08312 A18 2.09955 0.00005 -0.00022 0.00037 0.00015 2.09970 A19 2.10043 -0.00001 -0.00009 0.00002 -0.00007 2.10036 A20 2.10273 -0.00004 -0.00014 0.00007 -0.00007 2.10266 A21 2.09646 -0.00006 0.00010 -0.00052 -0.00042 2.09604 A22 2.08398 0.00009 0.00003 0.00045 0.00048 2.08446 A23 2.09335 -0.00007 -0.00036 0.00018 -0.00018 2.09318 A24 2.06923 -0.00004 0.00026 -0.00065 -0.00038 2.06885 A25 2.12060 0.00011 0.00008 0.00047 0.00056 2.12116 D1 -0.80609 -0.00010 0.00353 -0.00831 -0.00478 -0.81088 D2 1.32992 -0.00004 0.00348 -0.00768 -0.00420 1.32571 D3 -2.88683 -0.00001 0.00339 -0.00745 -0.00406 -2.89089 D4 -0.69813 0.00374 0.00000 0.00000 0.00000 -0.69813 D5 2.52376 0.00241 -0.00541 -0.00120 -0.00660 2.51716 D6 -3.08258 -0.00076 -0.00247 -0.00091 -0.00336 -3.08594 D7 0.06058 -0.00085 -0.00308 -0.00201 -0.00507 0.05551 D8 -0.02390 0.00062 0.00312 0.00034 0.00347 -0.02043 D9 3.11926 0.00053 0.00251 -0.00075 0.00176 3.12102 D10 3.07898 0.00066 0.00184 0.00156 0.00343 3.08241 D11 -0.06259 0.00075 0.00309 0.00097 0.00409 -0.05851 D12 0.01472 -0.00060 -0.00323 0.00038 -0.00286 0.01185 D13 -3.12686 -0.00051 -0.00198 -0.00021 -0.00221 -3.12907 D14 0.01738 -0.00027 -0.00103 -0.00120 -0.00222 0.01516 D15 -3.13538 -0.00016 -0.00104 0.00015 -0.00089 -3.13627 D16 -3.12577 -0.00018 -0.00042 -0.00011 -0.00052 -3.12629 D17 0.00465 -0.00008 -0.00043 0.00124 0.00081 0.00546 D18 -0.00153 -0.00011 -0.00099 0.00133 0.00034 -0.00118 D19 3.13853 0.00005 0.00006 0.00022 0.00028 3.13881 D20 -3.13186 -0.00021 -0.00098 -0.00003 -0.00100 -3.13286 D21 0.00820 -0.00006 0.00007 -0.00114 -0.00107 0.00713 D22 -0.00785 0.00013 0.00089 -0.00060 0.00028 -0.00757 D23 3.14017 0.00018 0.00105 -0.00085 0.00020 3.14037 D24 3.13527 -0.00002 -0.00016 0.00051 0.00035 3.13563 D25 0.00011 0.00003 0.00000 0.00026 0.00027 0.00037 D26 0.00125 0.00022 0.00122 -0.00024 0.00098 0.00223 D27 -3.14036 0.00013 -0.00007 0.00036 0.00031 -3.14005 D28 3.13646 0.00017 0.00107 0.00000 0.00106 3.13752 D29 -0.00515 0.00008 -0.00023 0.00061 0.00039 -0.00476 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.015382 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy=-3.433627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470766 0.059030 0.540211 2 8 0 0.939347 0.086499 0.358519 3 6 0 1.721134 0.026348 1.484490 4 6 0 1.415140 0.702887 2.671200 5 6 0 2.301723 0.639868 3.748694 6 6 0 3.495676 -0.074402 3.648335 7 6 0 3.801669 -0.733250 2.454174 8 6 0 2.921078 -0.686673 1.376030 9 1 0 3.140735 -1.193137 0.441223 10 1 0 4.729253 -1.292386 2.362395 11 1 0 4.181420 -0.116743 4.489689 12 1 0 2.056274 1.163199 4.669329 13 1 0 0.496042 1.273746 2.757110 14 1 0 -0.766426 -0.730255 1.242919 15 1 0 -0.860662 1.021594 0.898015 16 1 0 -0.900217 -0.146326 -0.443085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422036 0.000000 3 C 2.386871 1.372085 0.000000 4 C 2.917586 2.440247 1.399863 0.000000 5 C 4.280004 3.695345 2.416632 1.396780 0.000000 6 C 5.040923 4.169364 2.800246 2.426438 1.394910 7 C 4.748122 3.640967 2.417830 2.793762 2.410616 8 C 3.572012 2.358046 1.400011 2.424085 2.787982 9 H 3.823698 2.547630 2.142620 3.397850 3.873398 10 H 5.673348 4.503357 3.399788 3.880698 3.398283 11 H 6.105088 5.255369 3.886477 3.410425 2.157497 12 H 4.965354 4.581473 3.398228 2.148362 1.087056 13 H 2.706454 2.712806 2.162502 1.085358 2.155348 14 H 1.097353 2.087801 2.611275 2.975418 4.191621 15 H 1.098441 2.098927 2.828451 2.902591 4.274666 16 H 1.092461 2.020093 3.258349 3.972507 5.333061 6 7 8 9 10 6 C 0.000000 7 C 1.397760 0.000000 8 C 2.422480 1.392840 0.000000 9 H 3.415131 2.168018 1.085642 0.000000 10 H 2.158434 1.086954 2.146928 2.494823 0.000000 11 H 1.086238 2.160466 3.407074 4.316448 2.491512 12 H 2.155449 3.398504 3.875014 4.960369 4.300774 13 H 3.407285 3.879043 3.410488 4.294561 4.965975 14 H 4.937781 4.725954 3.690163 4.015332 5.636640 15 H 5.267177 5.219046 4.177108 4.596181 6.224634 16 H 6.005728 5.553947 4.266550 4.266979 6.393364 11 12 13 14 15 11 H 0.000000 12 H 2.487321 0.000000 13 H 4.303174 2.470451 0.000000 14 H 5.949714 4.826292 2.811160 0.000000 15 H 6.294325 4.769841 2.315267 1.787964 0.000000 16 H 7.082102 6.049172 3.769270 1.789269 1.778806 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9764280 1.5494179 1.2126063 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8562535322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768599999 A.U. after 8 cycles Convg = 0.7199D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095398 0.002595090 0.000219978 2 8 -0.000749751 -0.005042372 0.000207959 3 6 0.002277061 0.004676552 -0.001268253 4 6 -0.001433540 -0.002224899 0.000868388 5 6 -0.000035474 0.000012796 -0.000003629 6 6 -0.000006737 0.000016179 0.000002019 7 6 -0.000004035 -0.000016463 -0.000027645 8 6 0.000028593 0.000003177 0.000024594 9 1 -0.000002872 0.000004924 -0.000006398 10 1 0.000007062 0.000010106 0.000005300 11 1 0.000005610 -0.000001123 -0.000013542 12 1 -0.000010069 -0.000000980 0.000001811 13 1 0.000001642 0.000018732 0.000002326 14 1 -0.000008303 -0.000014987 -0.000026257 15 1 0.000010824 -0.000027375 0.000013103 16 1 0.000015386 -0.000009358 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042372 RMS 0.001201157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003614819 RMS 0.000562201 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.86D-06 DEPred=-3.43D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.4142D-01 4.3909D-02 Trust test= 1.13D+00 RLast= 1.46D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 Eigenvalues --- 0.00582 0.01705 0.01782 0.01927 0.02240 Eigenvalues --- 0.02286 0.02529 0.02686 0.02765 0.02982 Eigenvalues --- 0.09909 0.10652 0.12601 0.13148 0.14068 Eigenvalues --- 0.15488 0.15797 0.16021 0.18819 0.19002 Eigenvalues --- 0.20428 0.21082 0.21939 0.24076 0.28645 Eigenvalues --- 0.32412 0.33459 0.34072 0.34507 0.35199 Eigenvalues --- 0.35296 0.35444 0.35579 0.35705 0.38689 Eigenvalues --- 0.40997 0.42421 0.46386 0.46980 0.48264 Eigenvalues --- 0.530911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.69075231D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26336 -0.29419 -0.00146 0.03229 Iteration 1 RMS(Cart)= 0.00195507 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68726 0.00005 -0.00003 0.00017 0.00015 2.68740 R2 2.07370 -0.00001 0.00007 -0.00007 0.00000 2.07370 R3 2.07575 -0.00002 -0.00002 -0.00009 -0.00011 2.07564 R4 2.06445 0.00000 0.00002 -0.00005 -0.00003 2.06443 R5 2.59287 0.00002 0.00005 0.00013 0.00018 2.59305 R6 2.64536 -0.00004 -0.00016 0.00011 -0.00005 2.64531 R7 2.64564 -0.00001 -0.00008 0.00007 -0.00001 2.64563 R8 2.63953 -0.00003 0.00006 -0.00013 -0.00007 2.63947 R9 2.05103 0.00001 -0.00001 0.00001 0.00000 2.05103 R10 2.63600 0.00003 -0.00006 0.00009 0.00003 2.63603 R11 2.05424 0.00000 -0.00002 0.00004 0.00001 2.05425 R12 2.64138 0.00003 -0.00005 0.00009 0.00004 2.64142 R13 2.05269 -0.00001 0.00003 -0.00004 -0.00002 2.05268 R14 2.63209 -0.00002 0.00008 -0.00012 -0.00004 2.63205 R15 2.05405 0.00000 -0.00002 0.00002 0.00000 2.05405 R16 2.05157 0.00000 -0.00001 0.00002 0.00001 2.05158 A1 1.94216 0.00002 0.00001 -0.00001 0.00000 1.94216 A2 1.95700 0.00000 0.00002 0.00016 0.00018 1.95717 A3 1.85296 -0.00003 -0.00021 -0.00006 -0.00027 1.85269 A4 1.90293 0.00000 0.00011 -0.00002 0.00009 1.90302 A5 1.91268 -0.00001 -0.00008 -0.00003 -0.00011 1.91257 A6 1.89481 0.00002 0.00014 -0.00004 0.00010 1.89491 A7 2.04801 -0.00006 -0.00031 0.00010 -0.00021 2.04780 A8 2.15309 -0.00006 -0.00001 -0.00014 -0.00014 2.15295 A9 2.03433 0.00005 0.00005 0.00004 0.00010 2.03443 A10 2.09343 0.00009 -0.00002 0.00009 0.00007 2.09350 A11 2.08679 -0.00003 0.00000 0.00001 0.00001 2.08680 A12 2.10180 0.00002 0.00002 0.00009 0.00011 2.10191 A13 2.09459 0.00001 -0.00002 -0.00010 -0.00012 2.09448 A14 2.10702 -0.00002 0.00007 -0.00014 -0.00007 2.10695 A15 2.08091 0.00000 0.00001 0.00000 0.00001 2.08092 A16 2.09521 0.00002 -0.00007 0.00014 0.00006 2.09528 A17 2.08312 0.00003 -0.00009 0.00016 0.00007 2.08320 A18 2.09970 0.00000 0.00008 -0.00003 0.00005 2.09975 A19 2.10036 -0.00003 0.00000 -0.00013 -0.00013 2.10024 A20 2.10266 -0.00001 0.00001 -0.00005 -0.00004 2.10262 A21 2.09604 0.00000 -0.00013 0.00008 -0.00005 2.09599 A22 2.08446 0.00002 0.00012 -0.00002 0.00009 2.08456 A23 2.09318 -0.00005 0.00003 -0.00007 -0.00004 2.09313 A24 2.06885 0.00002 -0.00015 0.00012 -0.00004 2.06881 A25 2.12116 0.00003 0.00013 -0.00005 0.00008 2.12124 D1 -0.81088 -0.00004 -0.00198 -0.00312 -0.00511 -0.81598 D2 1.32571 -0.00002 -0.00182 -0.00305 -0.00487 1.32085 D3 -2.89089 -0.00002 -0.00176 -0.00305 -0.00481 -2.89571 D4 -0.69813 0.00361 0.00000 0.00000 0.00000 -0.69813 D5 2.51716 0.00249 -0.00063 0.00011 -0.00053 2.51663 D6 -3.08594 -0.00064 -0.00038 -0.00010 -0.00048 -3.08642 D7 0.05551 -0.00071 -0.00070 0.00001 -0.00070 0.05481 D8 -0.02043 0.00052 0.00028 -0.00021 0.00007 -0.02036 D9 3.12102 0.00045 -0.00005 -0.00010 -0.00015 3.12087 D10 3.08241 0.00056 0.00052 -0.00011 0.00041 3.08282 D11 -0.05851 0.00064 0.00045 -0.00004 0.00040 -0.05811 D12 0.01185 -0.00052 -0.00009 0.00000 -0.00009 0.01176 D13 -3.12907 -0.00044 -0.00017 0.00007 -0.00010 -3.12917 D14 0.01516 -0.00021 -0.00038 0.00038 0.00000 0.01516 D15 -3.13627 -0.00014 -0.00002 0.00009 0.00007 -3.13621 D16 -3.12629 -0.00015 -0.00005 0.00027 0.00021 -3.12608 D17 0.00546 -0.00007 0.00030 -0.00002 0.00028 0.00574 D18 -0.00118 -0.00010 0.00029 -0.00034 -0.00004 -0.00123 D19 3.13881 0.00004 0.00006 -0.00003 0.00003 3.13884 D20 -3.13286 -0.00018 -0.00006 -0.00004 -0.00011 -3.13297 D21 0.00713 -0.00004 -0.00030 0.00026 -0.00004 0.00710 D22 -0.00757 0.00011 -0.00010 0.00012 0.00002 -0.00755 D23 3.14037 0.00017 -0.00016 0.00016 0.00000 3.14037 D24 3.13563 -0.00003 0.00013 -0.00018 -0.00005 3.13557 D25 0.00037 0.00003 0.00007 -0.00014 -0.00007 0.00030 D26 0.00223 0.00020 0.00000 0.00004 0.00005 0.00228 D27 -3.14005 0.00012 0.00009 -0.00003 0.00006 -3.14000 D28 3.13752 0.00014 0.00006 0.00000 0.00007 3.13759 D29 -0.00476 0.00006 0.00014 -0.00007 0.00007 -0.00468 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009116 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-2.424472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470785 0.058574 0.540571 2 8 0 0.939331 0.086136 0.358314 3 6 0 1.721378 0.026461 1.484247 4 6 0 1.415372 0.703451 2.670662 5 6 0 2.301729 0.640559 3.748303 6 6 0 3.495505 -0.074085 3.648293 7 6 0 3.801516 -0.733459 2.454405 8 6 0 2.921089 -0.687001 1.376149 9 1 0 3.140620 -1.193866 0.441522 10 1 0 4.728986 -1.292852 2.363027 11 1 0 4.181158 -0.116424 4.489708 12 1 0 2.056232 1.164207 4.668753 13 1 0 0.496535 1.274772 2.756277 14 1 0 -0.766536 -0.733847 1.239702 15 1 0 -0.860174 1.019605 0.902839 16 1 0 -0.900534 -0.142230 -0.443521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422113 0.000000 3 C 2.386868 1.372182 0.000000 4 C 2.917318 2.440215 1.399835 0.000000 5 C 4.279614 3.695341 2.416584 1.396745 0.000000 6 C 5.040535 4.169371 2.800130 2.426371 1.394926 7 C 4.747908 3.641076 2.417779 2.793772 2.410697 8 C 3.571958 2.358197 1.400007 2.424110 2.788035 9 H 3.823698 2.547744 2.142596 3.397846 3.873455 10 H 5.673211 4.503550 3.399786 3.880709 3.398330 11 H 6.104661 5.255368 3.886352 3.410381 2.157535 12 H 4.964890 4.581440 3.398187 2.148340 1.087062 13 H 2.706326 2.712775 2.162541 1.085356 2.155242 14 H 1.097352 2.087869 2.612965 2.978958 4.194797 15 H 1.098382 2.099070 2.826444 2.898838 4.270595 16 H 1.092448 2.019949 3.258707 3.971993 5.332789 6 7 8 9 10 6 C 0.000000 7 C 1.397779 0.000000 8 C 2.422449 1.392819 0.000000 9 H 3.415147 2.168053 1.085648 0.000000 10 H 2.158420 1.086955 2.146969 2.494972 0.000000 11 H 1.086229 2.160398 3.406991 4.316412 2.491360 12 H 2.155507 3.398601 3.875073 4.960432 4.300828 13 H 3.407187 3.879049 3.410538 4.294583 4.965982 14 H 4.939796 4.726796 3.690445 4.014296 5.636941 15 H 5.263612 5.216507 4.175462 4.595500 6.222404 16 H 6.006058 5.554890 4.267643 4.268509 6.394696 11 12 13 14 15 11 H 0.000000 12 H 2.487445 0.000000 13 H 4.303099 2.470313 0.000000 14 H 5.951758 4.830012 2.816007 0.000000 15 H 6.290566 4.765338 2.311061 1.787970 0.000000 16 H 7.082444 6.048520 3.768076 1.789191 1.778812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9757626 1.5495293 1.2126873 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8567485693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768600308 A.U. after 7 cycles Convg = 0.6970D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039536 0.002546655 0.000159257 2 8 -0.000753459 -0.004994902 0.000256015 3 6 0.002201193 0.004621646 -0.001293627 4 6 -0.001425889 -0.002193044 0.000877077 5 6 0.000000126 0.000002981 0.000000798 6 6 0.000000489 0.000003020 0.000001601 7 6 -0.000001435 0.000006048 0.000001866 8 6 0.000006217 0.000011850 -0.000003730 9 1 0.000000242 0.000003006 -0.000000543 10 1 0.000003600 0.000008606 0.000000203 11 1 0.000004624 0.000003579 -0.000002486 12 1 -0.000001576 -0.000001437 -0.000001662 13 1 0.000000634 0.000002313 0.000001556 14 1 0.000001421 -0.000008373 -0.000001682 15 1 -0.000001019 -0.000007812 0.000004806 16 1 0.000004366 -0.000004134 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004994902 RMS 0.001186605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003595988 RMS 0.000559004 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.09D-07 DEPred=-2.42D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.65D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00423 0.01679 0.01781 0.01926 0.02237 Eigenvalues --- 0.02277 0.02524 0.02691 0.02794 0.03058 Eigenvalues --- 0.09919 0.10635 0.12560 0.13152 0.14073 Eigenvalues --- 0.15452 0.15793 0.16009 0.18837 0.18991 Eigenvalues --- 0.20498 0.21156 0.21970 0.24094 0.29161 Eigenvalues --- 0.32467 0.33488 0.34099 0.34543 0.35198 Eigenvalues --- 0.35301 0.35466 0.35580 0.35724 0.38745 Eigenvalues --- 0.41110 0.42474 0.46473 0.47106 0.48287 Eigenvalues --- 0.535691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.94847045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20989 -0.19642 -0.02392 -0.00056 0.01101 Iteration 1 RMS(Cart)= 0.00055602 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68740 0.00000 0.00001 0.00000 0.00001 2.68741 R2 2.07370 0.00000 0.00001 0.00000 0.00001 2.07371 R3 2.07564 0.00000 -0.00002 0.00000 -0.00002 2.07562 R4 2.06443 0.00000 -0.00001 -0.00001 -0.00001 2.06442 R5 2.59305 0.00000 0.00001 0.00000 0.00001 2.59306 R6 2.64531 -0.00002 -0.00002 0.00001 0.00000 2.64530 R7 2.64563 -0.00002 0.00002 -0.00001 0.00001 2.64564 R8 2.63947 0.00000 0.00000 0.00000 0.00001 2.63947 R9 2.05103 0.00000 -0.00001 0.00001 0.00000 2.05102 R10 2.63603 0.00001 -0.00002 0.00001 -0.00001 2.63602 R11 2.05425 0.00000 0.00000 -0.00001 -0.00001 2.05424 R12 2.64142 0.00001 0.00001 -0.00001 -0.00001 2.64141 R13 2.05268 0.00000 0.00000 0.00001 0.00000 2.05268 R14 2.63205 0.00000 -0.00002 0.00002 0.00000 2.63205 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05404 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 A1 1.94216 0.00000 0.00001 -0.00003 -0.00002 1.94214 A2 1.95717 0.00000 0.00002 0.00002 0.00004 1.95722 A3 1.85269 -0.00001 -0.00009 0.00001 -0.00008 1.85261 A4 1.90302 0.00000 0.00003 -0.00001 0.00002 1.90303 A5 1.91257 0.00000 -0.00003 0.00004 0.00001 1.91258 A6 1.89491 0.00000 0.00005 -0.00002 0.00003 1.89494 A7 2.04780 0.00000 -0.00002 0.00003 0.00001 2.04781 A8 2.15295 0.00001 0.00004 0.00003 0.00008 2.15302 A9 2.03443 0.00000 -0.00003 -0.00002 -0.00004 2.03438 A10 2.09350 0.00006 -0.00003 -0.00002 -0.00004 2.09346 A11 2.08680 -0.00003 0.00001 0.00001 0.00002 2.08682 A12 2.10191 0.00002 0.00004 -0.00001 0.00003 2.10194 A13 2.09448 0.00001 -0.00006 0.00000 -0.00006 2.09442 A14 2.10695 0.00000 0.00000 0.00001 0.00001 2.10696 A15 2.08092 0.00000 -0.00001 0.00000 -0.00001 2.08090 A16 2.09528 0.00000 0.00001 0.00000 0.00000 2.09528 A17 2.08320 0.00001 -0.00001 -0.00002 -0.00002 2.08317 A18 2.09975 0.00000 0.00003 0.00001 0.00004 2.09979 A19 2.10024 -0.00001 -0.00002 0.00000 -0.00002 2.10022 A20 2.10262 0.00000 0.00000 0.00001 0.00001 2.10263 A21 2.09599 0.00000 -0.00002 0.00000 -0.00002 2.09597 A22 2.08456 0.00000 0.00002 -0.00001 0.00001 2.08457 A23 2.09313 -0.00003 0.00001 0.00001 0.00002 2.09315 A24 2.06881 0.00002 -0.00003 0.00001 -0.00002 2.06878 A25 2.12124 0.00002 0.00002 -0.00001 0.00001 2.12125 D1 -0.81598 -0.00001 -0.00138 -0.00012 -0.00150 -0.81748 D2 1.32085 -0.00001 -0.00132 -0.00014 -0.00146 1.31939 D3 -2.89571 0.00000 -0.00130 -0.00015 -0.00145 -2.89716 D4 -0.69813 0.00360 0.00000 0.00000 0.00000 -0.69813 D5 2.51663 0.00249 0.00018 -0.00003 0.00014 2.51678 D6 -3.08642 -0.00062 0.00002 0.00005 0.00007 -3.08635 D7 0.05481 -0.00068 0.00000 -0.00004 -0.00004 0.05477 D8 -0.02036 0.00052 -0.00016 0.00008 -0.00008 -0.02044 D9 3.12087 0.00045 -0.00018 -0.00001 -0.00019 3.12068 D10 3.08282 0.00055 0.00000 -0.00004 -0.00003 3.08279 D11 -0.05811 0.00063 -0.00008 -0.00002 -0.00010 -0.05821 D12 0.01176 -0.00051 0.00017 -0.00007 0.00010 0.01186 D13 -3.12917 -0.00044 0.00008 -0.00006 0.00003 -3.12914 D14 0.01516 -0.00021 0.00004 -0.00003 0.00001 0.01516 D15 -3.13621 -0.00014 0.00007 -0.00006 0.00001 -3.13620 D16 -3.12608 -0.00015 0.00007 0.00005 0.00012 -3.12596 D17 0.00574 -0.00007 0.00010 0.00003 0.00013 0.00587 D18 -0.00123 -0.00010 0.00006 -0.00002 0.00004 -0.00119 D19 3.13884 0.00004 0.00001 -0.00001 0.00000 3.13884 D20 -3.13297 -0.00018 0.00003 0.00000 0.00004 -3.13293 D21 0.00710 -0.00004 -0.00003 0.00002 -0.00001 0.00709 D22 -0.00755 0.00011 -0.00006 0.00003 -0.00002 -0.00757 D23 3.14037 0.00017 -0.00007 0.00001 -0.00006 3.14030 D24 3.13557 -0.00003 0.00000 0.00002 0.00002 3.13559 D25 0.00030 0.00003 -0.00001 -0.00001 -0.00002 0.00028 D26 0.00228 0.00020 -0.00006 0.00001 -0.00005 0.00223 D27 -3.14000 0.00012 0.00003 0.00000 0.00002 -3.13997 D28 3.13759 0.00014 -0.00005 0.00004 -0.00001 3.13758 D29 -0.00468 0.00006 0.00004 0.00003 0.00007 -0.00462 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-1.894204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470837 0.058467 0.540535 2 8 0 0.939293 0.085880 0.358328 3 6 0 1.721302 0.026327 1.484301 4 6 0 1.415400 0.703499 2.670638 5 6 0 2.301805 0.640735 3.748253 6 6 0 3.495550 -0.073961 3.648307 7 6 0 3.801493 -0.733472 2.454481 8 6 0 2.921030 -0.687120 1.376250 9 1 0 3.140504 -1.194113 0.441680 10 1 0 4.728969 -1.292857 2.363136 11 1 0 4.181261 -0.116220 4.489682 12 1 0 2.056352 1.164525 4.668628 13 1 0 0.496657 1.274971 2.756226 14 1 0 -0.766797 -0.734802 1.238622 15 1 0 -0.860011 1.019113 0.904027 16 1 0 -0.900548 -0.140971 -0.443844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422118 0.000000 3 C 2.386881 1.372187 0.000000 4 C 2.917412 2.440267 1.399833 0.000000 5 C 4.279723 3.695388 2.416601 1.396749 0.000000 6 C 5.040636 4.169408 2.800168 2.426377 1.394922 7 C 4.747964 3.641069 2.417796 2.793751 2.410674 8 C 3.571986 2.358172 1.400011 2.424083 2.788016 9 H 3.823678 2.547677 2.142584 3.397818 3.873436 10 H 5.673265 4.503534 3.399803 3.880687 3.398301 11 H 6.104777 5.255405 3.886391 3.410403 2.157557 12 H 4.964998 4.581483 3.398190 2.148332 1.087058 13 H 2.706512 2.712891 2.162559 1.085355 2.155211 14 H 1.097358 2.087865 2.613486 2.980161 4.196030 15 H 1.098372 2.099096 2.825866 2.897935 4.269646 16 H 1.092442 2.019890 3.258807 3.971994 5.332898 6 7 8 9 10 6 C 0.000000 7 C 1.397775 0.000000 8 C 2.422453 1.392819 0.000000 9 H 3.415151 2.168056 1.085648 0.000000 10 H 2.158401 1.086954 2.146976 2.494988 0.000000 11 H 1.086231 2.160386 3.406988 4.316405 2.491316 12 H 2.155504 3.398582 3.875050 4.960409 4.300803 13 H 3.407167 3.879025 3.410531 4.294581 4.965957 14 H 4.940739 4.727323 3.690703 4.014111 5.637322 15 H 5.262775 5.215849 4.174985 4.595243 6.221809 16 H 6.006319 5.555226 4.267960 4.268883 6.395111 11 12 13 14 15 11 H 0.000000 12 H 2.487483 0.000000 13 H 4.303091 2.470249 0.000000 14 H 5.952757 4.831413 2.817556 0.000000 15 H 6.289700 4.764299 2.310120 1.787976 0.000000 16 H 7.082731 6.048549 3.767959 1.789194 1.778818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9758845 1.5494873 1.2126617 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8555520820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768600328 A.U. after 6 cycles Convg = 0.6934D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029384 0.002536860 0.000154939 2 8 -0.000761160 -0.004981030 0.000264546 3 6 0.002218225 0.004620029 -0.001295762 4 6 -0.001430209 -0.002184844 0.000878865 5 6 -0.000001434 0.000001251 -0.000000681 6 6 0.000001148 0.000003178 -0.000001195 7 6 0.000001893 0.000005532 -0.000000829 8 6 0.000000804 0.000002235 -0.000001227 9 1 0.000002610 0.000003650 -0.000000675 10 1 0.000003370 0.000006572 -0.000002106 11 1 0.000001420 0.000005040 -0.000001577 12 1 -0.000001882 0.000000330 0.000000081 13 1 -0.000002577 -0.000003285 0.000001558 14 1 0.000001486 -0.000005250 0.000001081 15 1 -0.000003508 -0.000005166 0.000001739 16 1 -0.000000802 -0.000005103 0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981030 RMS 0.001185472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003597010 RMS 0.000559152 Search for a local minimum. Step number 6 out of a maximum of 80 on scan point 23 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-08 DEPred=-1.89D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.58D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 1 -1 0 Eigenvalues --- 0.00408 0.01685 0.01783 0.01925 0.02240 Eigenvalues --- 0.02281 0.02515 0.02686 0.02750 0.02949 Eigenvalues --- 0.09918 0.10656 0.12581 0.13168 0.14089 Eigenvalues --- 0.15419 0.15793 0.16004 0.18824 0.19000 Eigenvalues --- 0.20455 0.21194 0.21992 0.24113 0.28801 Eigenvalues --- 0.32434 0.33500 0.34081 0.34562 0.35200 Eigenvalues --- 0.35310 0.35475 0.35581 0.35703 0.38796 Eigenvalues --- 0.41099 0.42432 0.46487 0.47213 0.48300 Eigenvalues --- 0.533531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.92116613D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00671 -0.00468 -0.00354 0.00153 -0.00002 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68741 0.00000 0.00000 0.00000 0.00000 2.68741 R2 2.07371 0.00000 0.00000 0.00000 0.00000 2.07370 R3 2.07562 0.00000 0.00000 0.00000 0.00000 2.07563 R4 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R5 2.59306 0.00000 0.00000 0.00000 0.00000 2.59306 R6 2.64530 -0.00002 0.00000 0.00000 0.00000 2.64530 R7 2.64564 -0.00002 0.00000 0.00000 0.00000 2.64564 R8 2.63947 0.00000 0.00000 0.00000 0.00000 2.63947 R9 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R10 2.63602 0.00002 0.00000 0.00000 0.00000 2.63602 R11 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R12 2.64141 0.00002 0.00000 0.00000 0.00000 2.64141 R13 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R14 2.63205 0.00000 0.00000 0.00000 0.00000 2.63205 R15 2.05404 0.00000 0.00000 0.00000 0.00000 2.05405 R16 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 A1 1.94214 0.00000 0.00000 0.00000 0.00000 1.94214 A2 1.95722 0.00000 0.00000 0.00000 0.00000 1.95722 A3 1.85261 0.00000 0.00000 0.00000 0.00000 1.85261 A4 1.90303 0.00000 0.00000 0.00000 0.00000 1.90303 A5 1.91258 0.00000 0.00000 0.00000 0.00000 1.91258 A6 1.89494 0.00000 0.00000 0.00000 0.00000 1.89494 A7 2.04781 0.00000 0.00000 0.00001 0.00001 2.04781 A8 2.15302 0.00000 0.00000 0.00000 0.00000 2.15303 A9 2.03438 0.00000 0.00000 0.00000 0.00000 2.03438 A10 2.09346 0.00007 0.00000 0.00000 0.00000 2.09346 A11 2.08682 -0.00004 0.00000 0.00000 0.00000 2.08683 A12 2.10194 0.00002 0.00000 0.00000 0.00000 2.10194 A13 2.09442 0.00002 0.00000 0.00000 0.00000 2.09441 A14 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A15 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A16 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A17 2.08317 0.00001 0.00000 0.00000 0.00000 2.08317 A18 2.09979 -0.00001 0.00000 0.00000 0.00000 2.09979 A19 2.10022 -0.00001 0.00000 0.00000 0.00000 2.10022 A20 2.10263 0.00000 0.00000 0.00000 0.00000 2.10263 A21 2.09597 0.00000 0.00000 0.00000 0.00000 2.09597 A22 2.08457 0.00000 0.00000 0.00000 0.00000 2.08457 A23 2.09315 -0.00004 0.00000 0.00000 0.00000 2.09315 A24 2.06878 0.00002 0.00000 0.00000 0.00000 2.06879 A25 2.12125 0.00002 0.00000 0.00000 0.00000 2.12124 D1 -0.81748 0.00000 -0.00001 -0.00001 -0.00002 -0.81750 D2 1.31939 0.00000 -0.00001 -0.00001 -0.00002 1.31936 D3 -2.89716 0.00000 -0.00001 -0.00001 -0.00003 -2.89718 D4 -0.69813 0.00360 0.00000 0.00000 0.00000 -0.69813 D5 2.51678 0.00249 0.00001 0.00000 0.00000 2.51678 D6 -3.08635 -0.00062 0.00000 0.00000 0.00001 -3.08634 D7 0.05477 -0.00068 0.00001 0.00000 0.00001 0.05478 D8 -0.02044 0.00052 -0.00001 0.00001 0.00000 -0.02044 D9 3.12068 0.00046 0.00000 0.00001 0.00001 3.12069 D10 3.08279 0.00055 0.00000 0.00000 -0.00001 3.08278 D11 -0.05821 0.00063 -0.00001 0.00001 0.00000 -0.05821 D12 0.01186 -0.00052 0.00000 -0.00001 0.00000 0.01186 D13 -3.12914 -0.00044 0.00000 0.00000 0.00000 -3.12914 D14 0.01516 -0.00021 0.00000 -0.00001 0.00000 0.01516 D15 -3.13620 -0.00014 0.00000 0.00000 0.00000 -3.13620 D16 -3.12596 -0.00015 0.00000 -0.00001 -0.00001 -3.12597 D17 0.00587 -0.00008 0.00000 0.00000 0.00000 0.00586 D18 -0.00119 -0.00010 0.00000 0.00000 0.00000 -0.00118 D19 3.13884 0.00004 0.00000 0.00000 0.00000 3.13884 D20 -3.13293 -0.00018 0.00000 0.00000 0.00000 -3.13293 D21 0.00709 -0.00004 0.00000 0.00000 0.00000 0.00709 D22 -0.00757 0.00011 0.00000 0.00000 0.00000 -0.00757 D23 3.14030 0.00017 0.00000 0.00000 0.00000 3.14030 D24 3.13559 -0.00003 0.00000 0.00000 0.00000 3.13559 D25 0.00028 0.00003 0.00000 0.00000 0.00000 0.00028 D26 0.00223 0.00020 0.00000 0.00000 0.00000 0.00223 D27 -3.13997 0.00012 0.00000 0.00000 0.00000 -3.13998 D28 3.13758 0.00014 0.00000 0.00000 0.00000 3.13758 D29 -0.00462 0.00006 0.00000 -0.00001 -0.00001 -0.00462 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-9.691432D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3978 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3928 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2765 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.1402 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.147 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0358 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5826 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5722 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3306 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3591 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.5615 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9466 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 119.5662 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.4324 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.0014 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7197 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.227 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0509 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3571 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3092 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3336 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.472 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.09 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.437 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9288 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5326 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5386 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -46.8382 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 75.5954 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -165.9948 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -39.9999 -DE/DX = 0.0036 ! ! D5 D(1,2,3,8) 144.2006 -DE/DX = 0.0025 ! ! D6 D(2,3,4,5) -176.8348 -DE/DX = -0.0006 ! ! D7 D(2,3,4,13) 3.1381 -DE/DX = -0.0007 ! ! D8 D(8,3,4,5) -1.1712 -DE/DX = 0.0005 ! ! D9 D(8,3,4,13) 178.8017 -DE/DX = 0.0005 ! ! D10 D(2,3,8,7) 176.6308 -DE/DX = 0.0006 ! ! D11 D(2,3,8,9) -3.3354 -DE/DX = 0.0006 ! ! D12 D(4,3,8,7) 0.6796 -DE/DX = -0.0005 ! ! D13 D(4,3,8,9) -179.2866 -DE/DX = -0.0004 ! ! D14 D(3,4,5,6) 0.8687 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.6908 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -179.1043 -DE/DX = -0.0002 ! ! D17 D(13,4,5,12) 0.3362 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.068 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.8421 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.5038 -DE/DX = -0.0002 ! ! D21 D(12,5,6,11) 0.4063 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4336 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.9261 -DE/DX = 0.0002 ! ! D24 D(11,6,7,8) 179.6564 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.016 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1276 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.9072 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.7703 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2646 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04082768 RMS(Int)= 0.01338496 Iteration 2 RMS(Cart)= 0.00167080 RMS(Int)= 0.01333566 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.01333566 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333566 Iteration 1 RMS(Cart)= 0.01691118 RMS(Int)= 0.00545029 Iteration 2 RMS(Cart)= 0.00695233 RMS(Int)= 0.00607208 Iteration 3 RMS(Cart)= 0.00284494 RMS(Int)= 0.00662779 Iteration 4 RMS(Cart)= 0.00116245 RMS(Int)= 0.00689189 Iteration 5 RMS(Cart)= 0.00047473 RMS(Int)= 0.00700505 Iteration 6 RMS(Cart)= 0.00019384 RMS(Int)= 0.00705209 Iteration 7 RMS(Cart)= 0.00007914 RMS(Int)= 0.00707142 Iteration 8 RMS(Cart)= 0.00003231 RMS(Int)= 0.00707934 Iteration 9 RMS(Cart)= 0.00001319 RMS(Int)= 0.00708257 Iteration 10 RMS(Cart)= 0.00000538 RMS(Int)= 0.00708390 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00708444 Iteration 12 RMS(Cart)= 0.00000090 RMS(Int)= 0.00708466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469049 0.019970 0.519637 2 8 0 0.937676 0.169839 0.370598 3 6 0 1.705917 0.059820 1.502318 4 6 0 1.438705 0.759259 2.685831 5 6 0 2.328402 0.669325 3.758828 6 6 0 3.496262 -0.085429 3.654750 7 6 0 3.774960 -0.752604 2.459166 8 6 0 2.890054 -0.679094 1.386087 9 1 0 3.092571 -1.187824 0.448625 10 1 0 4.686022 -1.337304 2.361037 11 1 0 4.185796 -0.147550 4.491774 12 1 0 2.107556 1.206363 4.677832 13 1 0 0.544104 1.367636 2.773570 14 1 0 -0.713861 -0.857464 1.132459 15 1 0 -0.935394 0.909715 0.965215 16 1 0 -0.868300 -0.114657 -0.488479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422515 0.000000 3 C 2.386991 1.372257 0.000000 4 C 2.979675 2.441054 1.400471 0.000000 5 C 4.328943 3.696444 2.418846 1.396772 0.000000 6 C 5.056058 4.170992 2.803461 2.426075 1.394411 7 C 4.729720 3.641867 2.420027 2.791988 2.409052 8 C 3.538785 2.358747 1.400601 2.421695 2.786321 9 H 3.761508 2.548119 2.142357 3.395805 3.871743 10 H 5.639832 4.503712 3.401526 3.878935 3.396873 11 H 6.121561 5.256910 3.889685 3.410314 2.157408 12 H 5.033588 4.582059 3.399965 2.148333 1.087085 13 H 2.814764 2.713649 2.162470 1.085418 2.154551 14 H 1.097895 2.088865 2.614103 3.108102 4.299333 15 H 1.098937 2.099851 2.826186 2.935899 4.302839 16 H 1.092622 2.020025 3.258881 4.020229 5.373373 6 7 8 9 10 6 C 0.000000 7 C 1.397217 0.000000 8 C 2.422139 1.392825 0.000000 9 H 3.414305 2.167336 1.085658 0.000000 10 H 2.157873 1.086985 2.146921 2.493742 0.000000 11 H 1.086244 2.160178 3.406872 4.315595 2.491140 12 H 2.154977 3.397097 3.873350 4.958687 4.299566 13 H 3.406334 3.877203 3.408474 4.293068 4.964108 14 H 4.968211 4.681951 3.617229 3.881455 5.558632 15 H 5.278587 5.213696 4.163592 4.570671 6.212707 16 H 6.018022 5.536736 4.237665 4.209316 6.361218 11 12 13 14 15 11 H 0.000000 12 H 2.487324 0.000000 13 H 4.302317 2.469130 0.000000 14 H 5.982944 4.978900 3.037564 0.000000 15 H 6.307219 4.809477 2.380915 1.788846 0.000000 16 H 7.095624 6.106683 3.851369 1.789707 1.779625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9770442 1.5377119 1.2134935 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5732193295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767451118 A.U. after 12 cycles Convg = 0.6754D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576839 0.002491166 0.001109992 2 8 -0.001992312 -0.005135166 -0.000658758 3 6 0.007477127 0.007209708 -0.001129075 4 6 -0.002868580 -0.003179240 0.000861993 5 6 -0.000937824 0.000293914 0.000050957 6 6 0.000383464 -0.000152163 -0.000358170 7 6 0.000535561 -0.000415223 0.000247723 8 6 -0.001617448 -0.001165173 0.000351301 9 1 0.000018006 -0.000021841 -0.000033640 10 1 0.000055614 0.000068029 -0.000014878 11 1 -0.000001315 -0.000002458 0.000003726 12 1 -0.000004327 0.000051051 -0.000034752 13 1 -0.000421055 0.000099400 -0.000319136 14 1 0.000047292 0.000198805 -0.000321816 15 1 0.000096562 -0.000353813 0.000109720 16 1 -0.000193927 0.000013003 0.000134811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477127 RMS 0.001900223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004164240 RMS 0.000890901 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 24 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00408 0.01686 0.01784 0.01926 0.02241 Eigenvalues --- 0.02281 0.02517 0.02686 0.02752 0.02950 Eigenvalues --- 0.09918 0.10656 0.12579 0.13168 0.14088 Eigenvalues --- 0.15416 0.15792 0.16004 0.18815 0.18992 Eigenvalues --- 0.20410 0.21185 0.21992 0.24082 0.28781 Eigenvalues --- 0.32413 0.33498 0.34078 0.34559 0.35200 Eigenvalues --- 0.35310 0.35473 0.35579 0.35702 0.38789 Eigenvalues --- 0.41100 0.42419 0.46484 0.47210 0.48294 Eigenvalues --- 0.533361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-7.74560665D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.00167 0.99833 Iteration 1 RMS(Cart)= 0.06980020 RMS(Int)= 0.00332315 Iteration 2 RMS(Cart)= 0.00432364 RMS(Int)= 0.00099981 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00099977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099977 Iteration 1 RMS(Cart)= 0.04080975 RMS(Int)= 0.01337868 Iteration 2 RMS(Cart)= 0.01707689 RMS(Int)= 0.01489461 Iteration 3 RMS(Cart)= 0.00702227 RMS(Int)= 0.01625996 Iteration 4 RMS(Cart)= 0.00287418 RMS(Int)= 0.01690977 Iteration 5 RMS(Cart)= 0.00117464 RMS(Int)= 0.01718835 Iteration 6 RMS(Cart)= 0.00047981 RMS(Int)= 0.01730417 Iteration 7 RMS(Cart)= 0.00019595 RMS(Int)= 0.01735180 Iteration 8 RMS(Cart)= 0.00008002 RMS(Int)= 0.01737131 Iteration 9 RMS(Cart)= 0.00003267 RMS(Int)= 0.01737928 Iteration 10 RMS(Cart)= 0.00001334 RMS(Int)= 0.01738254 Iteration 11 RMS(Cart)= 0.00000545 RMS(Int)= 0.01738387 Iteration 12 RMS(Cart)= 0.00000222 RMS(Int)= 0.01738441 Iteration 13 RMS(Cart)= 0.00000091 RMS(Int)= 0.01738464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68816 0.00047 -0.00076 0.00001 0.00368 2.69184 R2 2.07472 -0.00036 -0.00102 0.00001 0.00517 2.07989 R3 2.07669 -0.00028 -0.00105 -0.00002 0.00535 2.08204 R4 2.06476 -0.00006 -0.00033 -0.00002 0.00174 2.06650 R5 2.59319 0.00094 -0.00014 -0.00002 0.00067 2.59386 R6 2.64651 -0.00085 -0.00120 0.00002 0.00027 2.64678 R7 2.64675 -0.00058 -0.00112 0.00003 0.00008 2.64683 R8 2.63952 -0.00043 -0.00005 0.00000 0.00019 2.63971 R9 2.05114 0.00038 -0.00012 0.00000 0.00059 2.05173 R10 2.63505 0.00093 0.00097 -0.00002 0.00071 2.63576 R11 2.05429 0.00000 -0.00004 -0.00001 0.00021 2.05450 R12 2.64036 0.00030 0.00106 -0.00002 0.00031 2.64067 R13 2.05270 0.00000 -0.00003 0.00000 0.00013 2.05283 R14 2.63206 0.00038 -0.00001 -0.00001 0.00017 2.63223 R15 2.05410 0.00001 -0.00006 0.00000 0.00028 2.05439 R16 2.05160 0.00004 -0.00002 0.00000 0.00008 2.05168 A1 1.94248 -0.00008 -0.00033 -0.00003 0.00165 1.94414 A2 1.95717 0.00004 0.00000 0.00005 -0.00021 1.95696 A3 1.85216 0.00036 0.00053 -0.00008 -0.00232 1.84984 A4 1.90299 -0.00012 0.00003 0.00001 -0.00020 1.90279 A5 1.91246 -0.00018 0.00011 0.00001 -0.00054 1.91192 A6 1.89526 -0.00003 -0.00034 0.00002 0.00157 1.89683 A7 2.04741 -0.00207 0.00039 -0.00001 -0.00211 2.04530 A8 2.15327 -0.00268 -0.00032 0.00015 -0.00069 2.15258 A9 2.03440 0.00170 0.00003 0.00004 0.00003 2.03443 A10 2.08855 0.00127 0.00495 -0.00020 0.00070 2.08925 A11 2.08921 -0.00036 -0.00240 0.00012 -0.00055 2.08865 A12 2.10076 -0.00021 0.00115 -0.00001 0.00034 2.10110 A13 2.09322 0.00057 0.00126 -0.00011 0.00021 2.09343 A14 2.10713 -0.00027 -0.00019 0.00001 0.00004 2.10718 A15 2.08084 0.00010 0.00008 -0.00002 -0.00018 2.08065 A16 2.09514 0.00018 0.00014 0.00001 0.00014 2.09528 A17 2.08218 0.00031 0.00101 -0.00007 0.00014 2.08232 A18 2.10029 -0.00015 -0.00053 0.00006 0.00000 2.10029 A19 2.10069 -0.00015 -0.00045 0.00000 -0.00015 2.10054 A20 2.10287 -0.00042 -0.00025 0.00002 -0.00014 2.10273 A21 2.09588 0.00019 0.00011 -0.00002 0.00007 2.09595 A22 2.08443 0.00023 0.00013 0.00000 0.00006 2.08449 A23 2.09561 -0.00048 -0.00247 0.00012 -0.00023 2.09538 A24 2.06756 0.00025 0.00125 -0.00006 0.00014 2.06770 A25 2.12002 0.00023 0.00123 -0.00005 0.00008 2.12009 D1 -0.81768 -0.00023 0.00170 -0.00166 -0.00101 -0.81870 D2 1.31934 -0.00040 0.00150 -0.00163 -0.00021 1.31913 D3 -2.89713 -0.00019 0.00142 -0.00162 0.00014 -2.89699 D4 -0.87266 0.00416 0.17424 0.00000 0.00000 -0.87266 D5 2.39623 0.00151 0.12020 0.00012 -0.00048 2.39575 D6 -3.05617 -0.00156 -0.03019 0.00005 -0.00119 -3.05737 D7 0.08798 -0.00167 -0.03311 -0.00007 -0.00044 0.08754 D8 -0.04564 0.00119 0.02523 -0.00004 -0.00075 -0.04639 D9 3.09851 0.00108 0.02232 -0.00016 0.00001 3.09852 D10 3.05613 0.00106 0.02665 -0.00002 0.00025 3.05638 D11 -0.08861 0.00130 0.03045 -0.00008 -0.00225 -0.09086 D12 0.03685 -0.00118 -0.02505 0.00006 -0.00011 0.03675 D13 -3.10789 -0.00095 -0.02125 0.00000 -0.00261 -3.11049 D14 0.02549 -0.00048 -0.01032 0.00000 0.00046 0.02595 D15 -3.12944 -0.00035 -0.00676 0.00001 0.00061 -3.12883 D16 -3.11865 -0.00037 -0.00742 0.00012 -0.00029 -3.11894 D17 0.00961 -0.00024 -0.00386 0.00013 -0.00014 0.00947 D18 0.00380 -0.00030 -0.00502 0.00004 0.00066 0.00446 D19 3.13705 0.00006 0.00178 0.00000 0.00007 3.13713 D20 -3.12434 -0.00042 -0.00861 0.00003 0.00051 -3.12384 D21 0.00891 -0.00007 -0.00181 -0.00001 -0.00008 0.00883 D22 -0.01283 0.00031 0.00528 -0.00002 -0.00153 -0.01436 D23 3.13206 0.00037 0.00829 -0.00006 0.00037 3.13243 D24 3.13710 -0.00004 -0.00152 0.00002 -0.00094 3.13616 D25 -0.00119 0.00002 0.00149 -0.00002 0.00096 -0.00023 D26 -0.00754 0.00044 0.00980 -0.00003 0.00127 -0.00627 D27 3.13729 0.00020 -6.26679 0.00003 0.00385 3.14114 D28 3.13077 0.00038 0.00681 0.00001 -0.00062 3.13015 D29 -0.00758 0.00014 0.00289 0.00007 0.00196 -0.00563 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.006585 0.001800 NO RMS Displacement 0.001811 0.001200 NO Predicted change in Energy=-7.113512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469190 0.019880 0.520844 2 8 0 0.939091 0.170795 0.369000 3 6 0 1.707312 0.060672 1.501150 4 6 0 1.438867 0.760229 2.684482 5 6 0 2.327605 0.669262 3.758319 6 6 0 3.495610 -0.086041 3.654858 7 6 0 3.775814 -0.752066 2.458794 8 6 0 2.891415 -0.678418 1.385188 9 1 0 3.093182 -1.189028 0.448536 10 1 0 4.686745 -1.337363 2.361348 11 1 0 4.184328 -0.148992 4.492579 12 1 0 2.105846 1.205792 4.677534 13 1 0 0.543953 1.368782 2.771699 14 1 0 -0.714756 -0.860146 1.134550 15 1 0 -0.936195 0.911635 0.968699 16 1 0 -0.868207 -0.114994 -0.488331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424460 0.000000 3 C 2.387430 1.372609 0.000000 4 C 2.978276 2.441038 1.400614 0.000000 5 C 4.327239 3.696475 2.418668 1.396873 0.000000 6 C 5.054987 4.171165 2.803211 2.426519 1.394785 7 C 4.729863 3.642240 2.419985 2.792722 2.409616 8 C 3.539544 2.359104 1.400643 2.422348 2.786732 9 H 3.762603 2.548638 2.142518 3.396442 3.872210 10 H 5.640322 4.504321 3.401686 3.879823 3.397590 11 H 6.120329 5.257161 3.889501 3.410785 2.157800 12 H 5.031428 4.582140 3.399933 2.148405 1.087197 13 H 2.812888 2.713719 2.163065 1.085731 2.155031 14 H 1.100629 2.093828 2.617005 3.109019 4.298745 15 H 1.101769 2.103611 2.827679 2.933897 4.300361 16 H 1.093545 2.020648 3.259171 4.019372 5.372365 6 7 8 9 10 6 C 0.000000 7 C 1.397380 0.000000 8 C 2.422264 1.392916 0.000000 9 H 3.414531 2.167500 1.085702 0.000000 10 H 2.158189 1.087136 2.147163 2.494052 0.000000 11 H 1.086312 2.160293 3.407021 4.315849 2.491344 12 H 2.155491 3.397765 3.873875 4.959276 4.300395 13 H 3.407163 3.878251 3.409401 4.293955 4.965313 14 H 4.967733 4.683004 3.619436 3.883191 5.559585 15 H 5.277471 5.214529 4.165613 4.573755 6.214090 16 H 6.017454 5.536998 4.238193 4.209974 6.361789 11 12 13 14 15 11 H 0.000000 12 H 2.487918 0.000000 13 H 4.303184 2.469470 0.000000 14 H 5.981900 4.977613 3.038540 0.000000 15 H 6.305745 4.805830 2.377105 1.793252 0.000000 16 H 7.094980 6.105378 3.850141 1.792357 1.783683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9710042 1.5379494 1.2135674 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4928056276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767444167 A.U. after 9 cycles Convg = 0.4102D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808823 0.002596118 0.001625612 2 8 -0.003233361 -0.005414268 -0.000032089 3 6 0.007364299 0.007310624 -0.001269225 4 6 -0.002750745 -0.003234647 0.000900745 5 6 -0.000813243 0.000203437 0.000019780 6 6 0.000282477 0.000023006 -0.000461924 7 6 0.000436041 -0.000490092 0.000383512 8 6 -0.001699423 -0.001188751 0.000473229 9 1 0.000060108 0.000099281 -0.000046152 10 1 -0.000023976 0.000140163 -0.000001113 11 1 -0.000040482 0.000014458 -0.000027460 12 1 0.000041995 -0.000002893 -0.000084103 13 1 -0.000212112 -0.000031274 -0.000347260 14 1 0.000676752 0.001621923 -0.001230848 15 1 0.000868689 -0.001853015 -0.000713517 16 1 -0.000148196 0.000205931 0.000810812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364299 RMS 0.002011801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004114691 RMS 0.000938700 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 24 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 6.95D-06 DEPred=-7.11D-06 R=-9.77D-01 Trust test=-9.77D-01 RLast= 1.15D-02 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00408 0.01686 0.01783 0.01923 0.02242 Eigenvalues --- 0.02279 0.02516 0.02686 0.02758 0.02949 Eigenvalues --- 0.09915 0.10665 0.12581 0.13159 0.14077 Eigenvalues --- 0.15407 0.15792 0.16004 0.18927 0.18993 Eigenvalues --- 0.20427 0.21196 0.21991 0.24010 0.28023 Eigenvalues --- 0.32371 0.33673 0.34247 0.34869 0.35205 Eigenvalues --- 0.35320 0.35512 0.35650 0.35993 0.38335 Eigenvalues --- 0.40853 0.42423 0.46467 0.47211 0.48293 Eigenvalues --- 0.534051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.80130568D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26882 0.73118 Iteration 1 RMS(Cart)= 0.03199346 RMS(Int)= 0.00084648 Iteration 2 RMS(Cart)= 0.00097443 RMS(Int)= 0.00009404 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00009403 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000417 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69184 -0.00081 -0.00269 0.00100 -0.00169 2.69015 R2 2.07989 -0.00214 -0.00378 -0.00210 -0.00588 2.07401 R3 2.08204 -0.00215 -0.00391 -0.00287 -0.00678 2.07526 R4 2.06650 -0.00072 -0.00128 -0.00066 -0.00193 2.06457 R5 2.59386 0.00088 -0.00049 0.00565 0.00516 2.59902 R6 2.64678 -0.00097 -0.00020 -0.00151 -0.00168 2.64510 R7 2.64683 -0.00070 -0.00006 -0.00327 -0.00330 2.64353 R8 2.63971 -0.00052 -0.00014 -0.00160 -0.00174 2.63796 R9 2.05173 0.00013 -0.00043 0.00025 -0.00018 2.05155 R10 2.63576 0.00059 -0.00052 0.00243 0.00188 2.63764 R11 2.05450 -0.00008 -0.00016 -0.00010 -0.00026 2.05425 R12 2.64067 0.00011 -0.00022 -0.00031 -0.00056 2.64010 R13 2.05283 -0.00005 -0.00009 0.00002 -0.00007 2.05276 R14 2.63223 0.00032 -0.00013 0.00193 0.00181 2.63404 R15 2.05439 -0.00009 -0.00021 -0.00012 -0.00033 2.05406 R16 2.05168 0.00001 -0.00006 0.00002 -0.00005 2.05163 A1 1.94414 -0.00048 -0.00121 -0.00210 -0.00331 1.94083 A2 1.95696 0.00005 0.00016 0.00316 0.00331 1.96027 A3 1.84984 0.00074 0.00170 0.00038 0.00208 1.85192 A4 1.90279 -0.00004 0.00014 -0.00011 0.00003 1.90283 A5 1.91192 -0.00007 0.00039 -0.00043 -0.00004 1.91189 A6 1.89683 -0.00019 -0.00115 -0.00094 -0.00209 1.89474 A7 2.04530 -0.00164 0.00154 -0.00721 -0.00567 2.03964 A8 2.15258 -0.00246 0.00050 -0.00861 -0.00851 2.14407 A9 2.03443 0.00165 -0.00002 0.00837 0.00798 2.04241 A10 2.08925 0.00109 -0.00051 0.00566 0.00487 2.09412 A11 2.08865 -0.00023 0.00041 -0.00152 -0.00109 2.08756 A12 2.10110 -0.00028 -0.00025 -0.00157 -0.00185 2.09925 A13 2.09343 0.00051 -0.00016 0.00312 0.00293 2.09636 A14 2.10718 -0.00027 -0.00003 -0.00169 -0.00175 2.10543 A15 2.08065 0.00013 0.00013 0.00158 0.00172 2.08237 A16 2.09528 0.00013 -0.00010 0.00014 0.00005 2.09533 A17 2.08232 0.00028 -0.00010 0.00238 0.00222 2.08455 A18 2.10029 -0.00016 0.00000 -0.00116 -0.00114 2.09914 A19 2.10054 -0.00012 0.00011 -0.00118 -0.00105 2.09949 A20 2.10273 -0.00038 0.00010 -0.00126 -0.00118 2.10156 A21 2.09595 0.00016 -0.00005 0.00030 0.00025 2.09621 A22 2.08449 0.00022 -0.00004 0.00095 0.00092 2.08541 A23 2.09538 -0.00044 0.00017 -0.00259 -0.00240 2.09298 A24 2.06770 0.00022 -0.00010 0.00184 0.00171 2.06941 A25 2.12009 0.00022 -0.00006 0.00078 0.00070 2.12079 D1 -0.81870 -0.00011 0.00074 -0.05501 -0.05427 -0.87297 D2 1.31913 -0.00047 0.00016 -0.05441 -0.05426 1.26487 D3 -2.89699 -0.00022 -0.00010 -0.05358 -0.05368 -2.95067 D4 -0.87266 0.00411 0.00000 0.00000 0.00000 -0.87267 D5 2.39575 0.00150 0.00035 -0.04996 -0.04954 2.34621 D6 -3.05737 -0.00152 0.00087 -0.02577 -0.02471 -3.08207 D7 0.08754 -0.00165 0.00032 -0.03317 -0.03269 0.05485 D8 -0.04639 0.00120 0.00055 0.02584 0.02641 -0.01997 D9 3.09852 0.00107 -0.00001 0.01844 0.01844 3.11695 D10 3.05638 0.00107 -0.00018 0.02065 0.02073 3.07711 D11 -0.09086 0.00135 0.00165 0.02702 0.02888 -0.06199 D12 0.03675 -0.00117 0.00008 -0.02629 -0.02627 0.01047 D13 -3.11049 -0.00089 0.00191 -0.01993 -0.01813 -3.12862 D14 0.02595 -0.00048 -0.00034 -0.01035 -0.01062 0.01533 D15 -3.12883 -0.00036 -0.00045 -0.00826 -0.00869 -3.13752 D16 -3.11894 -0.00035 0.00021 -0.00299 -0.00266 -3.12160 D17 0.00947 -0.00023 0.00010 -0.00090 -0.00074 0.00873 D18 0.00446 -0.00032 -0.00048 -0.00507 -0.00556 -0.00110 D19 3.13713 0.00005 -0.00005 0.00098 0.00091 3.13803 D20 -3.12384 -0.00044 -0.00037 -0.00719 -0.00751 -3.13135 D21 0.00883 -0.00007 0.00006 -0.00113 -0.00105 0.00778 D22 -0.01436 0.00036 0.00112 0.00472 0.00580 -0.00856 D23 3.13243 0.00036 -0.00027 0.00695 0.00668 3.13912 D24 3.13616 -0.00001 0.00069 -0.00134 -0.00066 3.13549 D25 -0.00023 -0.00001 -0.00070 0.00090 0.00022 -0.00002 D26 -0.00627 0.00041 -0.00093 0.01105 0.01014 0.00387 D27 3.14114 0.00012 -0.00281 0.00449 0.00175 -3.14030 D28 3.13015 0.00040 0.00045 0.00883 0.00927 3.13942 D29 -0.00563 0.00011 -0.00143 0.00227 0.00088 -0.00475 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.135582 0.001800 NO RMS Displacement 0.032003 0.001200 NO Predicted change in Energy=-1.737716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461396 0.009574 0.532797 2 8 0 0.940291 0.188573 0.360256 3 6 0 1.723164 0.085971 1.486378 4 6 0 1.444114 0.778005 2.670628 5 6 0 2.323604 0.680127 3.750254 6 6 0 3.486338 -0.085921 3.653173 7 6 0 3.766929 -0.760099 2.462127 8 6 0 2.889949 -0.678611 1.381781 9 1 0 3.089673 -1.196053 0.448475 10 1 0 4.670470 -1.357852 2.373842 11 1 0 4.168312 -0.155344 4.495836 12 1 0 2.100207 1.216555 4.668970 13 1 0 0.551609 1.391108 2.749019 14 1 0 -0.678051 -0.906386 1.097268 15 1 0 -0.931314 0.862492 1.040446 16 1 0 -0.882478 -0.072138 -0.472001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423565 0.000000 3 C 2.384838 1.375342 0.000000 4 C 2.965092 2.437024 1.399724 0.000000 5 C 4.307888 3.694221 2.416338 1.395950 0.000000 6 C 5.032938 4.171451 2.798809 2.425375 1.395781 7 C 4.710992 3.647975 2.417623 2.793691 2.411786 8 C 3.525037 2.365732 1.398898 2.423488 2.788652 9 H 3.751098 2.558284 2.142003 3.397460 3.874101 10 H 5.620974 4.512227 3.399829 3.880637 3.399360 11 H 6.096480 5.257511 3.885077 3.409367 2.157974 12 H 5.012638 4.578992 3.398423 2.148524 1.087060 13 H 2.801152 2.702471 2.161061 1.085635 2.155906 14 H 1.097519 2.088338 2.627168 3.133084 4.308746 15 H 1.098181 2.102316 2.801445 2.882237 4.239199 16 H 1.092523 2.020671 3.263375 4.001486 5.354653 6 7 8 9 10 6 C 0.000000 7 C 1.397082 0.000000 8 C 2.422020 1.393873 0.000000 9 H 3.414649 2.168762 1.085678 0.000000 10 H 2.157930 1.086963 2.148443 2.496425 0.000000 11 H 1.086273 2.159354 3.406664 4.315979 2.490190 12 H 2.156304 3.399306 3.875688 4.961079 4.301329 13 H 3.407600 3.879211 3.408945 4.292746 4.966140 14 H 4.954589 4.652106 3.586566 3.834135 5.517259 15 H 5.219337 5.169862 4.134436 4.555917 6.171536 16 H 6.008644 5.540703 4.246826 4.229474 6.370802 11 12 13 14 15 11 H 0.000000 12 H 2.487798 0.000000 13 H 4.303884 2.472819 0.000000 14 H 5.966705 4.998265 3.085259 0.000000 15 H 6.243549 4.741484 2.323299 1.787820 0.000000 16 H 7.084971 6.081671 3.817416 1.788957 1.778599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9436455 1.5444455 1.2195444 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7023222250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 12 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767636131 A.U. after 11 cycles Convg = 0.6312D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016710 0.002064349 0.000252482 2 8 -0.000545755 -0.003991636 0.000065527 3 6 0.001991740 0.003818431 -0.001076422 4 6 -0.001399641 -0.001780758 0.000690887 5 6 0.000055788 -0.000030051 0.000010204 6 6 -0.000003838 -0.000037466 0.000004629 7 6 0.000018754 -0.000003178 0.000056441 8 6 -0.000140696 -0.000058765 -0.000020726 9 1 0.000014775 0.000028265 -0.000011272 10 1 -0.000006686 0.000018504 0.000001636 11 1 0.000002746 0.000036454 0.000017692 12 1 0.000025111 -0.000010124 -0.000004264 13 1 -0.000047445 0.000036607 -0.000099850 14 1 -0.000025345 -0.000010749 -0.000032320 15 1 0.000090099 -0.000051777 0.000115521 16 1 -0.000046318 -0.000028105 0.000029833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991636 RMS 0.000978460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002919354 RMS 0.000461945 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 24 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.92D-04 DEPred=-1.74D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4090D-02 3.9321D-01 Trust test= 1.10D+00 RLast= 1.31D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 Eigenvalues --- 0.00376 0.01673 0.01784 0.01922 0.02239 Eigenvalues --- 0.02284 0.02499 0.02681 0.02750 0.02919 Eigenvalues --- 0.09921 0.10657 0.12558 0.13157 0.14073 Eigenvalues --- 0.15394 0.15795 0.16003 0.18949 0.18995 Eigenvalues --- 0.20551 0.21208 0.22016 0.24026 0.27868 Eigenvalues --- 0.32373 0.33681 0.34237 0.34868 0.35205 Eigenvalues --- 0.35321 0.35514 0.35628 0.35962 0.38338 Eigenvalues --- 0.40999 0.42450 0.46419 0.47241 0.48303 Eigenvalues --- 0.531861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.89910188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12575 -0.03476 -0.09099 Iteration 1 RMS(Cart)= 0.01007510 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00011094 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001293 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69015 -0.00024 0.00012 -0.00075 -0.00063 2.68952 R2 2.07401 -0.00001 -0.00027 0.00041 0.00014 2.07415 R3 2.07526 -0.00002 -0.00037 0.00012 -0.00025 2.07501 R4 2.06457 -0.00001 -0.00008 -0.00003 -0.00012 2.06445 R5 2.59902 -0.00021 0.00071 -0.00050 0.00021 2.59923 R6 2.64510 -0.00011 -0.00019 0.00002 -0.00016 2.64493 R7 2.64353 -0.00009 -0.00041 0.00011 -0.00030 2.64323 R8 2.63796 0.00006 -0.00020 0.00024 0.00004 2.63800 R9 2.05155 0.00005 0.00003 0.00000 0.00003 2.05159 R10 2.63764 0.00000 0.00030 -0.00023 0.00007 2.63771 R11 2.05425 -0.00001 -0.00001 -0.00003 -0.00004 2.05420 R12 2.64010 0.00002 -0.00004 -0.00007 -0.00012 2.63998 R13 2.05276 0.00001 0.00000 0.00003 0.00003 2.05279 R14 2.63404 0.00007 0.00024 0.00002 0.00027 2.63430 R15 2.05406 -0.00001 -0.00002 -0.00002 -0.00003 2.05403 R16 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05163 A1 1.94083 0.00002 -0.00027 0.00008 -0.00019 1.94064 A2 1.96027 -0.00013 0.00040 -0.00018 0.00022 1.96048 A3 1.85192 0.00013 0.00005 0.00017 0.00022 1.85214 A4 1.90283 -0.00004 -0.00001 -0.00048 -0.00049 1.90233 A5 1.91189 -0.00005 -0.00005 -0.00019 -0.00025 1.91164 A6 1.89474 0.00008 -0.00012 0.00064 0.00052 1.89526 A7 2.03964 -0.00038 -0.00090 -0.00034 -0.00124 2.03839 A8 2.14407 -0.00026 -0.00113 0.00062 -0.00057 2.14350 A9 2.04241 0.00017 0.00101 -0.00039 0.00057 2.04298 A10 2.09412 0.00015 0.00068 -0.00032 0.00032 2.09444 A11 2.08756 -0.00008 -0.00019 -0.00001 -0.00019 2.08737 A12 2.09925 -0.00006 -0.00020 0.00001 -0.00020 2.09905 A13 2.09636 0.00014 0.00039 0.00000 0.00039 2.09675 A14 2.10543 0.00001 -0.00022 0.00030 0.00008 2.10551 A15 2.08237 0.00002 0.00020 -0.00011 0.00009 2.08246 A16 2.09533 -0.00003 0.00002 -0.00018 -0.00016 2.09516 A17 2.08455 0.00000 0.00029 -0.00030 -0.00002 2.08453 A18 2.09914 -0.00003 -0.00014 0.00001 -0.00014 2.09901 A19 2.09949 0.00003 -0.00015 0.00029 0.00015 2.09964 A20 2.10156 -0.00001 -0.00016 0.00014 -0.00003 2.10153 A21 2.09621 0.00000 0.00004 -0.00001 0.00003 2.09624 A22 2.08541 0.00001 0.00012 -0.00013 -0.00001 2.08540 A23 2.09298 -0.00008 -0.00032 0.00019 -0.00013 2.09285 A24 2.06941 0.00004 0.00023 -0.00005 0.00018 2.06959 A25 2.12079 0.00004 0.00009 -0.00014 -0.00005 2.12074 D1 -0.87297 -0.00004 -0.00692 -0.01732 -0.02423 -0.89720 D2 1.26487 -0.00017 -0.00684 -0.01801 -0.02486 1.24002 D3 -2.95067 -0.00007 -0.00674 -0.01723 -0.02397 -2.97464 D4 -0.87267 0.00292 0.00000 0.00000 0.00000 -0.87267 D5 2.34621 0.00192 -0.00627 0.00128 -0.00498 2.34124 D6 -3.08207 -0.00057 -0.00322 0.00039 -0.00280 -3.08488 D7 0.05485 -0.00064 -0.00415 -0.00052 -0.00465 0.05021 D8 -0.01997 0.00046 0.00325 -0.00093 0.00232 -0.01765 D9 3.11695 0.00038 0.00232 -0.00184 0.00048 3.11743 D10 3.07711 0.00050 0.00263 0.00016 0.00282 3.07993 D11 -0.06199 0.00057 0.00343 0.00016 0.00362 -0.05837 D12 0.01047 -0.00044 -0.00331 0.00136 -0.00196 0.00851 D13 -3.12862 -0.00037 -0.00252 0.00136 -0.00117 -3.12979 D14 0.01533 -0.00020 -0.00129 -0.00022 -0.00151 0.01383 D15 -3.13752 -0.00014 -0.00104 -0.00009 -0.00113 -3.13865 D16 -3.12160 -0.00012 -0.00036 0.00068 0.00034 -3.12127 D17 0.00873 -0.00006 -0.00011 0.00081 0.00071 0.00944 D18 -0.00110 -0.00008 -0.00064 0.00095 0.00031 -0.00079 D19 3.13803 0.00003 0.00012 -0.00019 -0.00007 3.13796 D20 -3.13135 -0.00014 -0.00090 0.00083 -0.00007 -3.13142 D21 0.00778 -0.00004 -0.00014 -0.00032 -0.00045 0.00733 D22 -0.00856 0.00009 0.00059 -0.00053 0.00006 -0.00850 D23 3.13912 0.00014 0.00087 -0.00089 -0.00002 3.13910 D24 3.13549 -0.00001 -0.00017 0.00061 0.00044 3.13593 D25 -0.00002 0.00003 0.00011 0.00025 0.00036 0.00035 D26 0.00387 0.00017 0.00139 -0.00062 0.00077 0.00464 D27 -3.14030 0.00010 0.00057 -0.00062 -0.00004 -3.14034 D28 3.13942 0.00012 0.00111 -0.00026 0.00085 3.14027 D29 -0.00475 0.00005 0.00029 -0.00026 0.00003 -0.00472 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.044665 0.001800 NO RMS Displacement 0.010076 0.001200 NO Predicted change in Energy=-4.926774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460147 0.006918 0.534393 2 8 0 0.940538 0.188078 0.358749 3 6 0 1.724599 0.087922 1.484399 4 6 0 1.444892 0.781134 2.667703 5 6 0 2.323453 0.683449 3.748129 6 6 0 3.484853 -0.084961 3.653283 7 6 0 3.765249 -0.761417 2.463560 8 6 0 2.889343 -0.679797 1.382170 9 1 0 3.088984 -1.198983 0.449820 10 1 0 4.667720 -1.360999 2.376963 11 1 0 4.166011 -0.154035 4.496659 12 1 0 2.100335 1.221554 4.665904 13 1 0 0.553540 1.396217 2.743911 14 1 0 -0.674900 -0.921413 1.079178 15 1 0 -0.926397 0.848199 1.064082 16 1 0 -0.886652 -0.051863 -0.469654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423232 0.000000 3 C 2.383735 1.375453 0.000000 4 C 2.963038 2.436669 1.399638 0.000000 5 C 4.305139 3.694015 2.416144 1.395971 0.000000 6 C 5.029806 4.171576 2.798650 2.425476 1.395816 7 C 4.708077 3.648391 2.417516 2.793778 2.411749 8 C 3.522697 2.366102 1.398740 2.423500 2.788626 9 H 3.749358 2.558916 2.141968 3.397486 3.874072 10 H 5.617942 4.512727 3.399706 3.880706 3.399331 11 H 6.093176 5.257663 3.884938 3.409415 2.157938 12 H 5.010069 4.578732 3.398275 2.148577 1.087037 13 H 2.799943 2.701549 2.160876 1.085653 2.156174 14 H 1.097592 2.087972 2.634494 3.148903 4.323077 15 H 1.098050 2.102071 2.789708 2.863408 4.218148 16 H 1.092461 2.020507 3.264429 3.996622 5.351182 6 7 8 9 10 6 C 0.000000 7 C 1.397017 0.000000 8 C 2.422068 1.394014 0.000000 9 H 3.414665 2.168858 1.085674 0.000000 10 H 2.157878 1.086945 2.148551 2.496505 0.000000 11 H 1.086292 2.159402 3.406809 4.316111 2.490298 12 H 2.156218 3.399181 3.875639 4.961027 4.301197 13 H 3.407851 3.879311 3.408834 4.292598 4.966222 14 H 4.962783 4.653711 3.585249 3.826220 5.515529 15 H 5.199412 5.153731 4.122599 4.548797 6.156163 16 H 6.009140 5.545033 4.252258 4.238750 6.377155 11 12 13 14 15 11 H 0.000000 12 H 2.487550 0.000000 13 H 4.304109 2.473285 0.000000 14 H 5.975154 5.015858 3.106736 0.000000 15 H 6.222514 4.719494 2.304856 1.787458 0.000000 16 H 7.085486 6.075988 3.807635 1.788809 1.778774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9405769 1.5454273 1.2204257 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7401096004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767641492 A.U. after 10 cycles Convg = 0.4860D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129137 0.001949644 0.000234033 2 8 -0.000354565 -0.003675026 0.000005643 3 6 0.001640975 0.003319975 -0.000933953 4 6 -0.001162021 -0.001580924 0.000699093 5 6 0.000009603 -0.000010167 -0.000005440 6 6 -0.000007664 -0.000000973 0.000005447 7 6 -0.000000125 0.000015894 -0.000027271 8 6 0.000039752 0.000019718 0.000001709 9 1 -0.000001457 0.000008514 -0.000005301 10 1 -0.000002112 0.000003229 0.000003059 11 1 -0.000007466 0.000014080 0.000006454 12 1 0.000009530 -0.000001005 0.000007779 13 1 0.000001350 0.000007040 -0.000021419 14 1 -0.000014845 -0.000024891 0.000002876 15 1 0.000005604 -0.000023236 0.000023296 16 1 -0.000027422 -0.000021872 0.000003995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675026 RMS 0.000871270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002719214 RMS 0.000423056 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 24 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-06 DEPred=-4.93D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 4.33D-02 DXNew= 1.4142D-01 1.2994D-01 Trust test= 1.09D+00 RLast= 4.33D-02 DXMaxT set to 1.30D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00329 0.01659 0.01784 0.01923 0.02237 Eigenvalues --- 0.02282 0.02524 0.02690 0.02803 0.03049 Eigenvalues --- 0.09910 0.10628 0.12515 0.13154 0.14061 Eigenvalues --- 0.15327 0.15792 0.15993 0.18951 0.18980 Eigenvalues --- 0.20573 0.21197 0.22009 0.23968 0.28388 Eigenvalues --- 0.32350 0.33697 0.34215 0.34874 0.35206 Eigenvalues --- 0.35319 0.35514 0.35639 0.35994 0.38359 Eigenvalues --- 0.40958 0.42466 0.46407 0.47245 0.48317 Eigenvalues --- 0.532741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.47030819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21984 -0.25100 -0.00318 0.03434 Iteration 1 RMS(Cart)= 0.00161231 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68952 -0.00005 -0.00021 0.00000 -0.00021 2.68930 R2 2.07415 0.00002 0.00004 0.00006 0.00009 2.07424 R3 2.07501 -0.00001 -0.00003 -0.00003 -0.00005 2.07496 R4 2.06445 0.00001 -0.00003 0.00003 0.00000 2.06446 R5 2.59923 -0.00005 -0.00014 0.00001 -0.00013 2.59910 R6 2.64493 0.00001 0.00001 0.00006 0.00006 2.64499 R7 2.64323 0.00000 0.00003 -0.00002 0.00002 2.64325 R8 2.63800 0.00001 0.00006 -0.00006 -0.00001 2.63800 R9 2.05159 0.00000 -0.00001 0.00000 -0.00001 2.05158 R10 2.63771 0.00000 -0.00007 0.00004 -0.00003 2.63768 R11 2.05420 0.00000 -0.00001 0.00002 0.00001 2.05421 R12 2.63998 0.00002 -0.00002 0.00002 0.00001 2.63999 R13 2.05279 0.00000 0.00001 -0.00001 -0.00001 2.05279 R14 2.63430 -0.00001 0.00000 -0.00002 -0.00002 2.63428 R15 2.05403 0.00000 -0.00001 0.00000 -0.00001 2.05402 R16 2.05163 0.00000 0.00000 0.00001 0.00000 2.05163 A1 1.94064 0.00000 0.00000 0.00001 0.00002 1.94066 A2 1.96048 -0.00001 -0.00005 0.00016 0.00011 1.96059 A3 1.85214 0.00005 0.00006 0.00016 0.00022 1.85236 A4 1.90233 -0.00002 -0.00010 -0.00012 -0.00022 1.90212 A5 1.91164 -0.00003 -0.00003 -0.00020 -0.00023 1.91141 A6 1.89526 0.00001 0.00013 -0.00002 0.00010 1.89536 A7 2.03839 0.00006 -0.00002 0.00036 0.00033 2.03872 A8 2.14350 0.00000 0.00016 -0.00013 0.00004 2.14355 A9 2.04298 0.00000 -0.00013 0.00006 -0.00005 2.04293 A10 2.09444 0.00005 -0.00011 0.00006 -0.00003 2.09441 A11 2.08737 -0.00003 0.00001 -0.00002 -0.00001 2.08736 A12 2.09905 0.00000 0.00000 -0.00008 -0.00007 2.09898 A13 2.09675 0.00004 -0.00001 0.00010 0.00008 2.09683 A14 2.10551 0.00000 0.00007 -0.00005 0.00002 2.10553 A15 2.08246 0.00001 -0.00003 0.00009 0.00007 2.08253 A16 2.09516 -0.00001 -0.00004 -0.00005 -0.00009 2.09507 A17 2.08453 0.00002 -0.00008 0.00007 -0.00001 2.08452 A18 2.09901 -0.00002 0.00001 -0.00010 -0.00010 2.09891 A19 2.09964 0.00001 0.00007 0.00004 0.00011 2.09975 A20 2.10153 0.00000 0.00004 -0.00003 0.00000 2.10154 A21 2.09624 0.00000 0.00000 0.00001 0.00001 2.09624 A22 2.08540 0.00000 -0.00003 0.00002 -0.00001 2.08539 A23 2.09285 -0.00003 0.00005 -0.00003 0.00002 2.09287 A24 2.06959 0.00001 -0.00002 -0.00001 -0.00003 2.06956 A25 2.12074 0.00002 -0.00003 0.00004 0.00001 2.12075 D1 -0.89720 -0.00001 -0.00360 -0.00059 -0.00419 -0.90139 D2 1.24002 -0.00003 -0.00377 -0.00061 -0.00438 1.23564 D3 -2.97464 0.00000 -0.00360 -0.00045 -0.00405 -2.97869 D4 -0.87267 0.00272 0.00000 0.00000 0.00000 -0.87266 D5 2.34124 0.00190 0.00047 0.00011 0.00057 2.34181 D6 -3.08488 -0.00046 0.00019 0.00003 0.00022 -3.08466 D7 0.05021 -0.00051 0.00001 -0.00022 -0.00021 0.05000 D8 -0.01765 0.00038 -0.00029 -0.00008 -0.00036 -0.01801 D9 3.11743 0.00033 -0.00047 -0.00033 -0.00080 3.11664 D10 3.07993 0.00041 -0.00003 -0.00007 -0.00012 3.07981 D11 -0.05837 0.00047 -0.00003 -0.00018 -0.00021 -0.05858 D12 0.00851 -0.00038 0.00039 0.00004 0.00043 0.00894 D13 -3.12979 -0.00033 0.00040 -0.00007 0.00033 -3.12945 D14 0.01383 -0.00016 -0.00002 0.00004 0.00002 0.01384 D15 -3.13865 -0.00011 0.00000 -0.00010 -0.00010 -3.13875 D16 -3.12127 -0.00010 0.00017 0.00029 0.00045 -3.12082 D17 0.00944 -0.00005 0.00018 0.00015 0.00033 0.00977 D18 -0.00079 -0.00007 0.00022 0.00004 0.00026 -0.00053 D19 3.13796 0.00003 -0.00005 0.00009 0.00005 3.13801 D20 -3.13142 -0.00012 0.00020 0.00018 0.00038 -3.13104 D21 0.00733 -0.00002 -0.00006 0.00023 0.00017 0.00750 D22 -0.00850 0.00008 -0.00012 -0.00008 -0.00019 -0.00870 D23 3.13910 0.00013 -0.00023 0.00016 -0.00007 3.13903 D24 3.13593 -0.00002 0.00015 -0.00013 0.00002 3.13595 D25 0.00035 0.00003 0.00004 0.00010 0.00014 0.00049 D26 0.00464 0.00015 -0.00019 0.00004 -0.00015 0.00449 D27 -3.14034 0.00009 -0.00020 0.00015 -0.00005 -3.14039 D28 3.14027 0.00010 -0.00008 -0.00019 -0.00027 3.13999 D29 -0.00472 0.00004 -0.00009 -0.00009 -0.00017 -0.00489 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006976 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-1.507808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460254 0.006681 0.534183 2 8 0 0.940440 0.187277 0.358953 3 6 0 1.724419 0.087397 1.484601 4 6 0 1.444937 0.781200 2.667650 5 6 0 2.323637 0.683902 3.747995 6 6 0 3.484941 -0.084653 3.653360 7 6 0 3.765279 -0.761421 2.463797 8 6 0 2.889298 -0.680143 1.382458 9 1 0 3.088914 -1.199534 0.450214 10 1 0 4.667710 -1.361073 2.377330 11 1 0 4.166104 -0.153378 4.496756 12 1 0 2.100818 1.222501 4.665558 13 1 0 0.553856 1.396715 2.743479 14 1 0 -0.675729 -0.923521 1.075580 15 1 0 -0.925741 0.846223 1.067233 16 1 0 -0.887208 -0.048172 -0.469897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423118 0.000000 3 C 2.383821 1.375384 0.000000 4 C 2.963328 2.436667 1.399670 0.000000 5 C 4.305492 3.693978 2.416161 1.395967 0.000000 6 C 5.030127 4.171517 2.798671 2.425477 1.395801 7 C 4.708346 3.648303 2.417525 2.793783 2.411733 8 C 3.522897 2.366015 1.398748 2.423514 2.788612 9 H 3.749481 2.558811 2.141961 3.397498 3.874060 10 H 5.618182 4.512624 3.399705 3.880707 3.399313 11 H 6.093505 5.257601 3.884956 3.409372 2.157862 12 H 5.010546 4.578757 3.398327 2.148619 1.087041 13 H 2.800286 2.701510 2.160858 1.085649 2.156218 14 H 1.097641 2.087925 2.636278 3.152458 4.326870 15 H 1.098021 2.102024 2.788074 2.861062 4.215600 16 H 1.092463 2.020576 3.264818 3.996368 5.351268 6 7 8 9 10 6 C 0.000000 7 C 1.397020 0.000000 8 C 2.422064 1.394003 0.000000 9 H 3.414666 2.168854 1.085676 0.000000 10 H 2.157880 1.086941 2.148531 2.496491 0.000000 11 H 1.086289 2.159467 3.406841 4.316165 2.490402 12 H 2.156152 3.399136 3.875629 4.961019 4.301137 13 H 3.407872 3.879305 3.408813 4.292563 4.966212 14 H 4.965866 4.655747 3.586478 3.826200 5.517096 15 H 5.196989 5.151755 4.121127 4.547889 6.154284 16 H 6.009848 5.546253 4.253541 4.240494 6.378678 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 4.304080 2.473424 0.000000 14 H 5.978371 5.020216 3.110830 0.000000 15 H 6.219945 4.716947 2.302618 1.787336 0.000000 16 H 7.086232 6.075838 3.806593 1.788703 1.778819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9410285 1.5453238 1.2203412 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7394374233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767641670 A.U. after 7 cycles Convg = 0.6854D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184826 0.001885196 0.000292285 2 8 -0.000348436 -0.003634729 -0.000076773 3 6 0.001679041 0.003338167 -0.000886460 4 6 -0.001152471 -0.001583965 0.000668359 5 6 -0.000001959 0.000000721 -0.000001482 6 6 -0.000000218 0.000003177 -0.000001989 7 6 0.000000607 0.000004397 -0.000010129 8 6 0.000015332 -0.000000604 0.000005339 9 1 -0.000001686 0.000005716 -0.000002820 10 1 0.000004422 0.000007838 0.000000654 11 1 0.000000247 0.000005546 0.000001509 12 1 -0.000000566 -0.000002117 0.000003282 13 1 -0.000004542 -0.000004304 -0.000002428 14 1 0.000000102 -0.000014018 0.000004247 15 1 -0.000004096 -0.000003568 0.000006810 16 1 -0.000000952 -0.000007452 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634729 RMS 0.000866570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002714845 RMS 0.000422086 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 24 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-07 DEPred=-1.51D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.47D-03 DXMaxT set to 1.30D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00322 0.01674 0.01786 0.01923 0.02238 Eigenvalues --- 0.02289 0.02503 0.02674 0.02734 0.02911 Eigenvalues --- 0.09893 0.10523 0.12517 0.13144 0.14081 Eigenvalues --- 0.15046 0.15785 0.15974 0.18949 0.19018 Eigenvalues --- 0.20445 0.21204 0.21980 0.23701 0.27632 Eigenvalues --- 0.32295 0.33562 0.34211 0.34870 0.35204 Eigenvalues --- 0.35316 0.35515 0.35634 0.35978 0.38347 Eigenvalues --- 0.40846 0.42419 0.46371 0.47259 0.48253 Eigenvalues --- 0.534801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.96139233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10598 -0.11270 0.00681 0.00116 -0.00125 Iteration 1 RMS(Cart)= 0.00013003 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68930 -0.00002 -0.00001 -0.00004 -0.00005 2.68925 R2 2.07424 0.00001 0.00001 0.00002 0.00003 2.07427 R3 2.07496 0.00001 0.00000 0.00001 0.00001 2.07497 R4 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R5 2.59910 0.00000 -0.00001 0.00000 -0.00002 2.59908 R6 2.64499 -0.00001 0.00001 0.00000 0.00001 2.64500 R7 2.64325 -0.00001 0.00000 0.00002 0.00002 2.64327 R8 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R9 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R10 2.63768 0.00001 0.00000 0.00000 0.00000 2.63768 R11 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R12 2.63999 0.00001 0.00000 0.00001 0.00001 2.63999 R13 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R14 2.63428 0.00000 0.00000 -0.00001 -0.00002 2.63427 R15 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R16 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 A1 1.94066 0.00000 0.00001 -0.00001 0.00000 1.94066 A2 1.96059 0.00000 0.00001 0.00000 0.00001 1.96060 A3 1.85236 0.00000 0.00002 -0.00001 0.00001 1.85238 A4 1.90212 0.00000 -0.00002 -0.00001 -0.00003 1.90209 A5 1.91141 0.00000 -0.00002 0.00000 -0.00002 1.91138 A6 1.89536 0.00000 0.00001 0.00002 0.00003 1.89539 A7 2.03872 0.00001 0.00004 0.00002 0.00006 2.03878 A8 2.14355 0.00000 0.00001 0.00000 0.00001 2.14356 A9 2.04293 0.00000 -0.00001 -0.00001 -0.00002 2.04291 A10 2.09441 0.00005 0.00000 0.00001 0.00001 2.09442 A11 2.08736 -0.00003 0.00000 -0.00001 -0.00001 2.08734 A12 2.09898 0.00001 -0.00001 -0.00001 -0.00002 2.09896 A13 2.09683 0.00002 0.00001 0.00003 0.00003 2.09686 A14 2.10553 0.00000 0.00000 0.00000 0.00000 2.10553 A15 2.08253 0.00000 0.00001 0.00001 0.00002 2.08255 A16 2.09507 0.00000 -0.00001 -0.00001 -0.00002 2.09505 A17 2.08452 0.00001 0.00000 0.00001 0.00001 2.08454 A18 2.09891 -0.00001 -0.00001 -0.00001 -0.00002 2.09889 A19 2.09975 0.00000 0.00001 0.00000 0.00001 2.09975 A20 2.10154 0.00000 0.00000 -0.00001 -0.00001 2.10153 A21 2.09624 0.00000 0.00000 -0.00001 -0.00001 2.09623 A22 2.08539 0.00001 0.00000 0.00002 0.00002 2.08541 A23 2.09287 -0.00003 0.00000 0.00000 0.00000 2.09287 A24 2.06956 0.00001 0.00000 -0.00003 -0.00004 2.06952 A25 2.12075 0.00002 0.00000 0.00003 0.00003 2.12079 D1 -0.90139 0.00000 -0.00029 0.00000 -0.00029 -0.90168 D2 1.23564 0.00000 -0.00030 -0.00001 -0.00032 1.23532 D3 -2.97869 0.00000 -0.00027 0.00001 -0.00027 -2.97896 D4 -0.87266 0.00271 0.00000 0.00000 0.00000 -0.87266 D5 2.34181 0.00188 0.00009 -0.00001 0.00008 2.34188 D6 -3.08466 -0.00046 0.00004 0.00005 0.00009 -3.08457 D7 0.05000 -0.00051 0.00001 0.00006 0.00006 0.05006 D8 -0.01801 0.00039 -0.00005 0.00006 0.00001 -0.01801 D9 3.11664 0.00034 -0.00009 0.00007 -0.00002 3.11662 D10 3.07981 0.00042 -0.00003 -0.00006 -0.00009 3.07973 D11 -0.05858 0.00047 -0.00005 -0.00004 -0.00009 -0.05867 D12 0.00894 -0.00039 0.00006 -0.00007 -0.00001 0.00893 D13 -3.12945 -0.00033 0.00004 -0.00005 -0.00001 -3.12947 D14 0.01384 -0.00016 0.00001 -0.00001 0.00000 0.01385 D15 -3.13875 -0.00010 0.00000 0.00000 0.00000 -3.13875 D16 -3.12082 -0.00011 0.00004 -0.00002 0.00003 -3.12079 D17 0.00977 -0.00006 0.00003 -0.00001 0.00003 0.00980 D18 -0.00053 -0.00008 0.00003 -0.00003 0.00000 -0.00053 D19 3.13801 0.00003 0.00001 -0.00001 -0.00001 3.13800 D20 -3.13104 -0.00013 0.00004 -0.00004 0.00000 -3.13104 D21 0.00750 -0.00003 0.00002 -0.00002 0.00000 0.00749 D22 -0.00870 0.00008 -0.00002 0.00002 0.00000 -0.00870 D23 3.13903 0.00013 -0.00001 0.00001 0.00000 3.13903 D24 3.13595 -0.00002 0.00000 0.00000 0.00000 3.13595 D25 0.00049 0.00002 0.00001 -0.00001 0.00001 0.00050 D26 0.00449 0.00015 -0.00002 0.00003 0.00001 0.00450 D27 -3.14039 0.00009 0.00000 0.00001 0.00001 -3.14038 D28 3.13999 0.00011 -0.00003 0.00004 0.00000 3.14000 D29 -0.00489 0.00005 -0.00002 0.00002 0.00000 -0.00489 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.753673D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,15) 1.098 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3754 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3987 -DE/DX = 0.0 ! ! R8 R(4,5) 1.396 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.1917 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.3337 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1326 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.9832 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.5154 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5964 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8102 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8162 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.0512 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.001 -DE/DX = 0.0001 ! ! A11 A(3,4,5) 119.5968 -DE/DX = 0.0 ! ! A12 A(3,4,13) 120.2625 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.1395 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6381 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3201 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0388 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4345 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2587 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3066 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4092 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.106 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4839 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9124 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5772 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.5102 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -51.6458 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 70.7968 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -170.6663 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -50.0 -DE/DX = 0.0027 ! ! D5 D(1,2,3,8) 134.1757 -DE/DX = 0.0019 ! ! D6 D(2,3,4,5) -176.7378 -DE/DX = -0.0005 ! ! D7 D(2,3,4,13) 2.8646 -DE/DX = -0.0005 ! ! D8 D(8,3,4,5) -1.0322 -DE/DX = 0.0004 ! ! D9 D(8,3,4,13) 178.5702 -DE/DX = 0.0003 ! ! D10 D(2,3,8,7) 176.4604 -DE/DX = 0.0004 ! ! D11 D(2,3,8,9) -3.3565 -DE/DX = 0.0005 ! ! D12 D(4,3,8,7) 0.5123 -DE/DX = -0.0004 ! ! D13 D(4,3,8,9) -179.3045 -DE/DX = -0.0003 ! ! D14 D(3,4,5,6) 0.7932 -DE/DX = -0.0002 ! ! D15 D(3,4,5,12) -179.8372 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -178.8096 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) 0.56 -DE/DX = -0.0001 ! ! D18 D(4,5,6,7) -0.0302 -DE/DX = -0.0001 ! ! D19 D(4,5,6,11) 179.7947 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.3953 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.4296 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.4982 -DE/DX = 0.0001 ! ! D23 D(5,6,7,10) 179.853 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.6769 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0282 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.2573 -DE/DX = 0.0002 ! ! D27 D(6,7,8,9) -179.9313 -DE/DX = 0.0001 ! ! D28 D(10,7,8,3) 179.9083 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04184489 RMS(Int)= 0.01338598 Iteration 2 RMS(Cart)= 0.00159524 RMS(Int)= 0.01333797 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.01333797 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01333797 Iteration 1 RMS(Cart)= 0.01733009 RMS(Int)= 0.00545307 Iteration 2 RMS(Cart)= 0.00712414 RMS(Int)= 0.00607526 Iteration 3 RMS(Cart)= 0.00291575 RMS(Int)= 0.00663153 Iteration 4 RMS(Cart)= 0.00119171 RMS(Int)= 0.00689599 Iteration 5 RMS(Cart)= 0.00048684 RMS(Int)= 0.00700935 Iteration 6 RMS(Cart)= 0.00019884 RMS(Int)= 0.00705648 Iteration 7 RMS(Cart)= 0.00008121 RMS(Int)= 0.00707587 Iteration 8 RMS(Cart)= 0.00003317 RMS(Int)= 0.00708381 Iteration 9 RMS(Cart)= 0.00001354 RMS(Int)= 0.00708705 Iteration 10 RMS(Cart)= 0.00000553 RMS(Int)= 0.00708838 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00708892 Iteration 12 RMS(Cart)= 0.00000092 RMS(Int)= 0.00708914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454999 -0.033046 0.507674 2 8 0 0.930636 0.267353 0.380586 3 6 0 1.703091 0.119550 1.508987 4 6 0 1.468056 0.835824 2.689084 5 6 0 2.353626 0.713513 3.761281 6 6 0 3.487169 -0.093613 3.659050 7 6 0 3.735071 -0.778848 2.467778 8 6 0 2.851137 -0.672421 1.395133 9 1 0 3.029929 -1.194311 0.460045 10 1 0 4.619888 -1.402871 2.371823 11 1 0 4.174980 -0.180606 4.495354 12 1 0 2.159783 1.265666 4.677408 13 1 0 0.602860 1.486758 2.769653 14 1 0 -0.607215 -1.024593 0.954529 15 1 0 -0.991099 0.715230 1.107325 16 1 0 -0.861493 -0.023585 -0.506460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423508 0.000000 3 C 2.383960 1.375435 0.000000 4 C 3.035065 2.437446 1.400328 0.000000 5 C 4.362531 3.695005 2.418433 1.395995 0.000000 6 C 5.047328 4.173066 2.801989 2.425181 1.395286 7 C 4.685607 3.649077 2.419781 2.792042 2.410121 8 C 3.482373 2.366602 1.399353 2.421162 2.786931 9 H 3.673625 2.559258 2.141730 3.395513 3.872381 10 H 5.577270 4.512787 3.401463 3.878976 3.397884 11 H 6.112288 5.259064 3.888279 3.409279 2.157694 12 H 5.090227 4.579313 3.400153 2.148647 1.087077 13 H 2.923254 2.702226 2.160797 1.085712 2.155555 14 H 1.098187 2.088904 2.637045 3.282771 4.434575 15 H 1.098591 2.102810 2.788338 2.926422 4.269739 16 H 1.092610 2.020699 3.264906 4.046837 5.393878 6 7 8 9 10 6 C 0.000000 7 C 1.396472 0.000000 8 C 2.421750 1.393998 0.000000 9 H 3.413830 2.168138 1.085691 0.000000 10 H 2.157351 1.086974 2.148478 2.495268 0.000000 11 H 1.086304 2.159278 3.406730 4.315375 2.490233 12 H 2.155608 3.397652 3.873948 4.959313 4.299875 13 H 3.407028 3.877480 3.406774 4.291047 4.964347 14 H 4.994511 4.604972 3.504049 3.674525 5.429035 15 H 5.217318 5.140018 4.095264 4.498220 6.129313 16 H 6.022229 5.526746 4.221454 4.177068 6.342908 11 12 13 14 15 11 H 0.000000 12 H 2.487140 0.000000 13 H 4.303277 2.472331 0.000000 14 H 6.009921 5.173142 3.326536 0.000000 15 H 6.242566 4.793384 2.428846 1.788211 0.000000 16 H 7.099921 6.137000 3.893377 1.789180 1.779593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9448242 1.5328026 1.2208142 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4465792493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766764449 A.U. after 12 cycles Convg = 0.5360D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427642 0.001449791 0.000912981 2 8 -0.001995292 -0.003226611 -0.000545038 3 6 0.007081269 0.005710008 -0.000956691 4 6 -0.002841098 -0.002426473 0.000467803 5 6 -0.000707005 0.000246879 0.000147570 6 6 0.000247836 -0.000088562 -0.000289652 7 6 0.000416280 -0.000593483 0.000136689 8 6 -0.001571284 -0.001254893 0.000497985 9 1 0.000068558 0.000006408 -0.000051441 10 1 0.000068915 0.000081685 -0.000020243 11 1 0.000009348 0.000013720 -0.000004420 12 1 -0.000003936 0.000048661 -0.000051759 13 1 -0.000460639 0.000060362 -0.000453890 14 1 -0.000045759 0.000199297 -0.000249693 15 1 0.000316315 -0.000157584 0.000361065 16 1 -0.000155867 -0.000069204 0.000098731 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081269 RMS 0.001594693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003261866 RMS 0.000869252 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 25 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.01675 0.01786 0.01923 0.02238 Eigenvalues --- 0.02289 0.02505 0.02675 0.02736 0.02912 Eigenvalues --- 0.09892 0.10524 0.12516 0.13144 0.14080 Eigenvalues --- 0.15042 0.15784 0.15973 0.18940 0.19009 Eigenvalues --- 0.20399 0.21192 0.21980 0.23681 0.27602 Eigenvalues --- 0.32275 0.33562 0.34210 0.34868 0.35204 Eigenvalues --- 0.35316 0.35515 0.35633 0.35969 0.38342 Eigenvalues --- 0.40849 0.42405 0.46365 0.47256 0.48248 Eigenvalues --- 0.534611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.01391427D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00070 0.99930 Iteration 1 RMS(Cart)= 0.07161897 RMS(Int)= 0.00316339 Iteration 2 RMS(Cart)= 0.00414882 RMS(Int)= 0.00042029 Iteration 3 RMS(Cart)= 0.00001473 RMS(Int)= 0.00042022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042022 Iteration 1 RMS(Cart)= 0.04183756 RMS(Int)= 0.01338333 Iteration 2 RMS(Cart)= 0.01749981 RMS(Int)= 0.01490024 Iteration 3 RMS(Cart)= 0.00719581 RMS(Int)= 0.01626673 Iteration 4 RMS(Cart)= 0.00294573 RMS(Int)= 0.01691733 Iteration 5 RMS(Cart)= 0.00120422 RMS(Int)= 0.01719635 Iteration 6 RMS(Cart)= 0.00049205 RMS(Int)= 0.01731240 Iteration 7 RMS(Cart)= 0.00020102 RMS(Int)= 0.01736014 Iteration 8 RMS(Cart)= 0.00008211 RMS(Int)= 0.01737970 Iteration 9 RMS(Cart)= 0.00003354 RMS(Int)= 0.01738770 Iteration 10 RMS(Cart)= 0.00001370 RMS(Int)= 0.01739096 Iteration 11 RMS(Cart)= 0.00000560 RMS(Int)= 0.01739230 Iteration 12 RMS(Cart)= 0.00000229 RMS(Int)= 0.01739284 Iteration 13 RMS(Cart)= 0.00000093 RMS(Int)= 0.01739307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69004 0.00010 -0.00052 -0.00027 0.00385 2.69389 R2 2.07527 -0.00028 -0.00112 0.00013 0.00507 2.08034 R3 2.07604 -0.00006 -0.00102 -0.00004 0.00535 2.08138 R4 2.06473 -0.00003 -0.00028 0.00000 0.00144 2.06617 R5 2.59920 0.00063 0.00003 -0.00018 0.00059 2.59979 R6 2.64624 -0.00104 -0.00130 0.00009 0.00038 2.64661 R7 2.64439 -0.00046 -0.00116 0.00006 0.00010 2.64449 R8 2.63805 -0.00029 -0.00005 -0.00001 0.00018 2.63823 R9 2.05170 0.00037 -0.00011 0.00000 0.00059 2.05229 R10 2.63671 0.00086 0.00100 -0.00004 0.00071 2.63742 R11 2.05428 -0.00002 -0.00008 0.00001 0.00028 2.05456 R12 2.63895 0.00041 0.00103 0.00000 0.00039 2.63933 R13 2.05282 0.00000 -0.00002 0.00000 0.00013 2.05294 R14 2.63428 0.00027 0.00003 -0.00004 0.00017 2.63445 R15 2.05408 0.00001 -0.00005 -0.00001 0.00030 2.05438 R16 2.05166 0.00005 -0.00003 0.00001 0.00012 2.05178 A1 1.94098 0.00006 -0.00033 0.00001 0.00155 1.94252 A2 1.96059 -0.00044 -0.00011 0.00012 -0.00003 1.96056 A3 1.85193 0.00043 0.00021 0.00024 -0.00226 1.84967 A4 1.90206 -0.00008 0.00027 -0.00024 -0.00013 1.90193 A5 1.91126 -0.00017 0.00038 -0.00025 -0.00052 1.91074 A6 1.89566 0.00023 -0.00040 0.00013 0.00135 1.89702 A7 2.03840 -0.00259 -0.00001 0.00038 -0.00199 2.03641 A8 2.14378 -0.00322 -0.00028 0.00010 -0.00073 2.14305 A9 2.04296 0.00210 0.00001 -0.00001 0.00003 2.04299 A10 2.08950 0.00138 0.00494 -0.00016 0.00073 2.09023 A11 2.08975 -0.00041 -0.00238 0.00005 -0.00054 2.08921 A12 2.09782 -0.00034 0.00123 -0.00013 0.00037 2.09819 A13 2.09561 0.00075 0.00113 0.00008 0.00017 2.09578 A14 2.10572 -0.00029 -0.00021 0.00003 0.00000 2.10572 A15 2.08249 0.00010 -0.00002 0.00008 -0.00016 2.08232 A16 2.09489 0.00019 0.00027 -0.00011 0.00016 2.09505 A17 2.08354 0.00034 0.00099 -0.00003 0.00019 2.08373 A18 2.09938 -0.00017 -0.00037 -0.00010 -0.00005 2.09933 A19 2.10023 -0.00017 -0.00059 0.00013 -0.00015 2.10008 A20 2.10177 -0.00044 -0.00024 0.00000 -0.00013 2.10164 A21 2.09614 0.00020 0.00010 0.00000 0.00009 2.09623 A22 2.08526 0.00024 0.00013 0.00001 0.00004 2.08530 A23 2.09535 -0.00054 -0.00250 0.00010 -0.00026 2.09509 A24 2.06830 0.00031 0.00129 -0.00010 0.00018 2.06849 A25 2.11953 0.00023 0.00121 0.00000 0.00008 2.11961 D1 -0.90187 -0.00020 0.00467 -0.00455 -0.00103 -0.90290 D2 1.23532 -0.00059 0.00470 -0.00478 -0.00009 1.23523 D3 -2.97891 -0.00029 0.00427 -0.00440 0.00012 -2.97879 D4 -1.04720 0.00326 0.17441 0.00000 0.00000 -1.04720 D5 2.22126 0.00078 0.11989 0.00064 -0.00026 2.22100 D6 -3.05468 -0.00150 -0.03018 0.00030 -0.00052 -3.05520 D7 0.08304 -0.00157 -0.03281 -0.00016 -0.00020 0.08284 D8 -0.04321 0.00109 0.02554 -0.00035 -0.00031 -0.04351 D9 3.09451 0.00101 0.02290 -0.00080 0.00002 3.09453 D10 3.05281 0.00100 0.02711 -0.00020 0.00009 3.05290 D11 -0.08928 0.00122 0.03089 -0.00029 -0.00095 -0.09023 D12 0.03394 -0.00105 -0.02542 0.00040 -0.00005 0.03390 D13 -3.10814 -0.00083 -0.02163 0.00031 -0.00109 -3.10924 D14 0.02414 -0.00045 -0.01030 0.00002 0.00019 0.02433 D15 -3.13199 -0.00032 -0.00665 -0.00010 0.00026 -3.13173 D16 -3.11359 -0.00038 -0.00767 0.00048 -0.00014 -3.11372 D17 0.01347 -0.00025 -0.00402 0.00036 -0.00007 0.01340 D18 0.00446 -0.00026 -0.00524 0.00025 0.00027 0.00473 D19 3.13624 0.00005 0.00172 0.00004 0.00003 3.13627 D20 -3.12249 -0.00039 -0.00892 0.00037 0.00020 -3.12229 D21 0.00929 -0.00008 -0.00195 0.00016 -0.00004 0.00925 D22 -0.01393 0.00031 0.00542 -0.00020 -0.00064 -0.01456 D23 3.13078 0.00032 0.00831 -0.00006 0.00016 3.13094 D24 3.13748 -0.00001 -0.00155 0.00002 -0.00040 3.13708 D25 -0.00100 0.00000 0.00135 0.00015 0.00040 -0.00060 D26 -0.00531 0.00037 0.00995 -0.00013 0.00054 -0.00477 D27 3.13679 0.00014 -6.27272 -0.00004 0.00161 3.13840 D28 3.13319 0.00036 0.00707 -0.00026 -0.00025 3.13294 D29 -0.00789 0.00014 0.00317 -0.00017 0.00082 -0.00707 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.006573 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-5.360383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455213 -0.033141 0.508671 2 8 0 0.932054 0.268379 0.379209 3 6 0 1.704334 0.120119 1.508053 4 6 0 1.468104 0.836522 2.688069 5 6 0 2.352932 0.713518 3.760922 6 6 0 3.486649 -0.094070 3.659136 7 6 0 3.735663 -0.778811 2.467572 8 6 0 2.852291 -0.672096 1.394375 9 1 0 3.030975 -1.194647 0.459559 10 1 0 4.620470 -1.403200 2.372128 11 1 0 4.173836 -0.181590 4.495985 12 1 0 2.158363 1.265422 4.677222 13 1 0 0.602647 1.487689 2.768196 14 1 0 -0.608280 -1.027414 0.955779 15 1 0 -0.992068 0.716760 1.110804 16 1 0 -0.861336 -0.023441 -0.506430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425547 0.000000 3 C 2.384512 1.375749 0.000000 4 C 3.034014 2.437411 1.400527 0.000000 5 C 4.361229 3.695001 2.418310 1.396089 0.000000 6 C 5.046525 4.173157 2.801728 2.425592 1.395663 7 C 4.685804 3.649395 2.419721 2.792802 2.410756 8 C 3.483148 2.366931 1.399404 2.421889 2.787442 9 H 3.674917 2.559760 2.141944 3.396243 3.872962 10 H 5.577822 4.513348 3.401614 3.879895 3.398673 11 H 6.111367 5.259227 3.888085 3.409706 2.158061 12 H 5.088602 4.579394 3.400220 2.148754 1.087226 13 H 2.921891 2.702311 2.161463 1.086026 2.156001 14 H 1.100870 2.093835 2.640080 3.284274 4.434913 15 H 1.101421 2.106780 2.790048 2.924817 4.267571 16 H 1.093370 2.021327 3.265182 4.046066 5.393044 6 7 8 9 10 6 C 0.000000 7 C 1.396675 0.000000 8 C 2.421913 1.394089 0.000000 9 H 3.414117 2.168321 1.085757 0.000000 10 H 2.157721 1.087132 2.148714 2.495577 0.000000 11 H 1.086371 2.159428 3.406914 4.315686 2.490499 12 H 2.156169 3.398429 3.874610 4.960048 4.300811 13 H 3.407814 3.878554 3.407778 4.292028 4.965582 14 H 4.994768 4.606209 3.506304 3.676735 5.430201 15 H 5.216353 5.140913 4.097368 4.501385 6.130722 16 H 6.021785 5.526994 4.221947 4.177911 6.343502 11 12 13 14 15 11 H 0.000000 12 H 2.487734 0.000000 13 H 4.304083 2.472657 0.000000 14 H 6.009751 5.173060 3.328204 0.000000 15 H 6.241237 4.790155 2.425778 1.792616 0.000000 16 H 7.099445 6.135960 3.892292 1.791663 1.783377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9386985 1.5329410 1.2208514 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3606849668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766759110 A.U. after 9 cycles Convg = 0.3574D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581670 0.001449455 0.001519316 2 8 -0.003274866 -0.003699012 0.000007278 3 6 0.006963085 0.005844715 -0.001048143 4 6 -0.002716019 -0.002496815 0.000470394 5 6 -0.000584734 0.000152775 0.000122728 6 6 0.000128773 0.000018295 -0.000385552 7 6 0.000355224 -0.000578062 0.000267616 8 6 -0.001624424 -0.001223112 0.000604601 9 1 0.000073293 0.000078132 -0.000027689 10 1 -0.000015253 0.000154545 0.000000924 11 1 -0.000027655 0.000026627 -0.000036082 12 1 0.000046624 -0.000019085 -0.000123163 13 1 -0.000266506 -0.000082032 -0.000491067 14 1 0.000424271 0.001787593 -0.000872615 15 1 0.001235221 -0.001407545 -0.000697159 16 1 -0.000135362 -0.000006474 0.000688612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963085 RMS 0.001715781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003213175 RMS 0.000916155 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 25 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 5.34D-06 DEPred=-5.36D-06 R=-9.96D-01 Trust test=-9.96D-01 RLast= 9.83D-03 DXMaxT set to 6.50D-02 ITU= -1 0 Eigenvalues --- 0.00322 0.01675 0.01786 0.01923 0.02238 Eigenvalues --- 0.02290 0.02505 0.02675 0.02736 0.02913 Eigenvalues --- 0.09891 0.10521 0.12517 0.13143 0.14081 Eigenvalues --- 0.15051 0.15784 0.15973 0.18952 0.19008 Eigenvalues --- 0.20386 0.21201 0.21979 0.23720 0.27478 Eigenvalues --- 0.32185 0.33523 0.34261 0.34903 0.35204 Eigenvalues --- 0.35319 0.35509 0.35603 0.36099 0.38258 Eigenvalues --- 0.40868 0.42407 0.46313 0.47261 0.48249 Eigenvalues --- 0.535231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.10524398D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31476 0.68524 Iteration 1 RMS(Cart)= 0.04942454 RMS(Int)= 0.00228244 Iteration 2 RMS(Cart)= 0.00248132 RMS(Int)= 0.00012638 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00012632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012632 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000553 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000575 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69389 -0.00125 -0.00264 -0.00096 -0.00360 2.69030 R2 2.08034 -0.00203 -0.00347 -0.00112 -0.00459 2.07575 R3 2.08138 -0.00194 -0.00366 -0.00243 -0.00609 2.07529 R4 2.06617 -0.00059 -0.00098 -0.00066 -0.00165 2.06452 R5 2.59979 0.00058 -0.00041 0.00555 0.00515 2.60493 R6 2.64661 -0.00122 -0.00026 -0.00178 -0.00200 2.64462 R7 2.64449 -0.00059 -0.00007 -0.00304 -0.00307 2.64142 R8 2.63823 -0.00038 -0.00012 -0.00132 -0.00144 2.63678 R9 2.05229 0.00013 -0.00041 0.00012 -0.00028 2.05201 R10 2.63742 0.00051 -0.00049 0.00221 0.00168 2.63910 R11 2.05456 -0.00012 -0.00019 -0.00011 -0.00031 2.05425 R12 2.63933 0.00018 -0.00026 -0.00009 -0.00040 2.63894 R13 2.05294 -0.00005 -0.00009 0.00005 -0.00003 2.05291 R14 2.63445 0.00022 -0.00012 0.00170 0.00158 2.63603 R15 2.05438 -0.00010 -0.00020 -0.00013 -0.00033 2.05405 R16 2.05178 0.00000 -0.00008 0.00003 -0.00006 2.05172 A1 1.94252 -0.00032 -0.00106 -0.00178 -0.00284 1.93968 A2 1.96056 -0.00048 0.00002 0.00172 0.00174 1.96230 A3 1.84967 0.00079 0.00155 0.00088 0.00243 1.85210 A4 1.90193 -0.00001 0.00009 -0.00137 -0.00128 1.90066 A5 1.91074 -0.00006 0.00036 -0.00087 -0.00051 1.91023 A6 1.89702 0.00011 -0.00093 0.00150 0.00057 1.89759 A7 2.03641 -0.00224 0.00136 -0.00842 -0.00705 2.02935 A8 2.14305 -0.00301 0.00050 -0.01038 -0.01042 2.13263 A9 2.04299 0.00207 -0.00002 0.01024 0.00973 2.05272 A10 2.09023 0.00120 -0.00050 0.00634 0.00549 2.09572 A11 2.08921 -0.00029 0.00037 -0.00200 -0.00159 2.08762 A12 2.09819 -0.00042 -0.00025 -0.00262 -0.00292 2.09527 A13 2.09578 0.00071 -0.00011 0.00460 0.00444 2.10022 A14 2.10572 -0.00027 0.00000 -0.00169 -0.00172 2.10400 A15 2.08232 0.00013 0.00011 0.00182 0.00195 2.08427 A16 2.09505 0.00014 -0.00011 -0.00010 -0.00020 2.09485 A17 2.08373 0.00031 -0.00013 0.00270 0.00250 2.08623 A18 2.09933 -0.00016 0.00003 -0.00159 -0.00154 2.09780 A19 2.10008 -0.00014 0.00010 -0.00106 -0.00093 2.09915 A20 2.10164 -0.00040 0.00009 -0.00141 -0.00134 2.10030 A21 2.09623 0.00017 -0.00006 0.00021 0.00016 2.09639 A22 2.08530 0.00023 -0.00003 0.00119 0.00118 2.08648 A23 2.09509 -0.00050 0.00018 -0.00293 -0.00270 2.09239 A24 2.06849 0.00027 -0.00013 0.00206 0.00189 2.07038 A25 2.11961 0.00023 -0.00005 0.00088 0.00079 2.12040 D1 -0.90290 -0.00008 0.00071 -0.09827 -0.09756 -1.00047 D2 1.23523 -0.00067 0.00006 -0.10011 -0.10005 1.13518 D3 -2.97879 -0.00031 -0.00008 -0.09679 -0.09687 -3.07567 D4 -1.04720 0.00321 0.00000 0.00000 0.00000 -1.04720 D5 2.22100 0.00076 0.00018 -0.05701 -0.05673 2.16427 D6 -3.05520 -0.00148 0.00036 -0.03003 -0.02940 -3.08461 D7 0.08284 -0.00156 0.00014 -0.03931 -0.03894 0.04390 D8 -0.04351 0.00109 0.00021 0.02870 0.02894 -0.01457 D9 3.09453 0.00101 -0.00001 0.01942 0.01941 3.11394 D10 3.05290 0.00101 -0.00006 0.02564 0.02594 3.07884 D11 -0.09023 0.00124 0.00065 0.03277 0.03372 -0.05651 D12 0.03390 -0.00105 0.00003 -0.02827 -0.02831 0.00558 D13 -3.10924 -0.00081 0.00075 -0.02114 -0.02053 -3.12976 D14 0.02433 -0.00045 -0.00013 -0.01265 -0.01270 0.01163 D15 -3.13173 -0.00033 -0.00018 -0.00988 -0.01005 3.14140 D16 -3.11372 -0.00037 0.00009 -0.00337 -0.00312 -3.11684 D17 0.01340 -0.00024 0.00004 -0.00060 -0.00047 0.01293 D18 0.00473 -0.00027 -0.00018 -0.00419 -0.00439 0.00034 D19 3.13627 0.00005 -0.00002 0.00099 0.00094 3.13720 D20 -3.12229 -0.00040 -0.00014 -0.00700 -0.00707 -3.12936 D21 0.00925 -0.00008 0.00003 -0.00181 -0.00175 0.00750 D22 -0.01456 0.00033 0.00044 0.00472 0.00511 -0.00945 D23 3.13094 0.00031 -0.00011 0.00653 0.00643 3.13737 D24 3.13708 0.00001 0.00027 -0.00046 -0.00021 3.13687 D25 -0.00060 -0.00001 -0.00027 0.00135 0.00110 0.00050 D26 -0.00477 0.00035 -0.00037 0.01161 0.01127 0.00650 D27 3.13840 0.00011 -0.00111 0.00426 0.00325 -3.14153 D28 3.13294 0.00037 0.00017 0.00981 0.00996 -3.14029 D29 -0.00707 0.00012 -0.00056 0.00246 0.00195 -0.00513 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.198252 0.001800 NO RMS Displacement 0.049622 0.001200 NO Predicted change in Energy=-2.400591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443177 -0.047102 0.522543 2 8 0 0.932618 0.285103 0.368954 3 6 0 1.722542 0.147007 1.490175 4 6 0 1.474358 0.858746 2.669305 5 6 0 2.348045 0.729471 3.749533 6 6 0 3.473410 -0.092430 3.657905 7 6 0 3.722762 -0.788552 2.473274 8 6 0 2.849317 -0.674254 1.391677 9 1 0 3.025002 -1.206978 0.462085 10 1 0 4.597952 -1.427786 2.390250 11 1 0 4.152010 -0.185660 4.501098 12 1 0 2.152369 1.283902 4.663876 13 1 0 0.612978 1.516515 2.736335 14 1 0 -0.564177 -1.080472 0.874788 15 1 0 -0.962458 0.628101 1.215714 16 1 0 -0.892130 0.054390 -0.468262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423644 0.000000 3 C 2.379985 1.378472 0.000000 4 C 3.017631 2.431905 1.399471 0.000000 5 C 4.336756 3.691776 2.415620 1.395325 0.000000 6 C 5.017191 4.173170 2.796770 2.424515 1.396554 7 C 4.659415 3.655927 2.417154 2.794162 2.413106 8 C 3.462547 2.374881 1.397781 2.423414 2.789481 9 H 3.657490 2.571585 2.141645 3.397578 3.874973 10 H 5.550459 4.522643 3.399719 3.881100 3.400513 11 H 6.079790 5.259345 3.883122 3.408235 2.157917 12 H 5.065479 4.575122 3.398479 2.149132 1.087063 13 H 2.908821 2.687570 2.158611 1.085877 2.157885 14 H 1.098440 2.088314 2.667300 3.337138 4.474493 15 H 1.098198 2.103798 2.741534 2.846788 4.170125 16 H 1.092498 2.020857 3.268113 4.011431 5.361367 6 7 8 9 10 6 C 0.000000 7 C 1.396465 0.000000 8 C 2.421529 1.394928 0.000000 9 H 3.414169 2.169523 1.085726 0.000000 10 H 2.157480 1.086954 2.150043 2.498149 0.000000 11 H 1.086354 2.158658 3.406499 4.315885 2.489462 12 H 2.156714 3.399991 3.876519 4.961957 4.301570 13 H 3.408821 3.879857 3.407167 4.290395 4.966760 14 H 5.002407 4.584563 3.476223 3.615042 5.391180 15 H 5.114722 5.053677 4.031963 4.453685 6.043539 16 H 6.008722 5.537185 4.241311 4.219066 6.364663 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.305408 2.477751 0.000000 14 H 6.016081 5.227530 3.405201 0.000000 15 H 6.133004 4.692765 2.362957 1.787199 0.000000 16 H 7.084879 6.092578 3.830483 1.788644 1.780412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9038338 1.5416642 1.2290101 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6541794160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767026886 A.U. after 11 cycles Convg = 0.8830D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250163 0.000926227 0.000232204 2 8 -0.000021244 -0.001809200 0.000208548 3 6 0.001195548 0.001892323 -0.000719737 4 6 -0.000882449 -0.000963049 0.000227880 5 6 0.000074523 -0.000054594 0.000086448 6 6 -0.000034956 0.000016237 0.000040719 7 6 -0.000021979 -0.000058073 0.000058241 8 6 -0.000130705 -0.000037775 -0.000007821 9 1 0.000039884 0.000019739 -0.000011426 10 1 -0.000010269 0.000023177 -0.000005014 11 1 0.000013918 0.000013379 -0.000010850 12 1 0.000001812 -0.000016057 -0.000031012 13 1 -0.000128567 0.000043460 -0.000163603 14 1 -0.000024076 0.000157622 -0.000026630 15 1 0.000304670 -0.000069557 0.000086543 16 1 -0.000125949 -0.000083859 0.000035509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892323 RMS 0.000496403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001672989 RMS 0.000317698 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 25 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.68D-04 DEPred=-2.40D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.0927D-01 5.9924D-01 Trust test= 1.12D+00 RLast= 2.00D-01 DXMaxT set to 1.09D-01 ITU= 1 -1 0 Eigenvalues --- 0.00309 0.01664 0.01787 0.01922 0.02240 Eigenvalues --- 0.02294 0.02489 0.02647 0.02709 0.02882 Eigenvalues --- 0.09890 0.10509 0.12477 0.13123 0.14069 Eigenvalues --- 0.15053 0.15787 0.15973 0.18870 0.19024 Eigenvalues --- 0.20558 0.21122 0.21987 0.23739 0.26771 Eigenvalues --- 0.32164 0.33501 0.34245 0.34877 0.35202 Eigenvalues --- 0.35319 0.35508 0.35568 0.35992 0.38278 Eigenvalues --- 0.40889 0.42412 0.46204 0.47254 0.48248 Eigenvalues --- 0.530921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.86329505D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14736 -0.05401 -0.09335 Iteration 1 RMS(Cart)= 0.00936119 RMS(Int)= 0.00008189 Iteration 2 RMS(Cart)= 0.00008403 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002112 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69030 -0.00009 -0.00017 0.00002 -0.00015 2.69015 R2 2.07575 -0.00016 -0.00020 0.00003 -0.00018 2.07557 R3 2.07529 -0.00013 -0.00040 0.00002 -0.00038 2.07491 R4 2.06452 0.00001 -0.00011 0.00006 -0.00005 2.06447 R5 2.60493 -0.00046 0.00081 -0.00109 -0.00027 2.60466 R6 2.64462 -0.00026 -0.00026 0.00003 -0.00022 2.64440 R7 2.64142 -0.00010 -0.00044 0.00003 -0.00040 2.64102 R8 2.63678 0.00007 -0.00020 0.00017 -0.00002 2.63676 R9 2.05201 0.00012 0.00001 0.00019 0.00021 2.05222 R10 2.63910 0.00000 0.00031 -0.00017 0.00014 2.63925 R11 2.05425 -0.00004 -0.00002 -0.00006 -0.00008 2.05417 R12 2.63894 0.00006 -0.00002 0.00000 -0.00003 2.63890 R13 2.05291 0.00000 0.00001 0.00001 0.00002 2.05293 R14 2.63603 0.00005 0.00025 0.00006 0.00031 2.63634 R15 2.05405 -0.00002 -0.00002 -0.00002 -0.00004 2.05401 R16 2.05172 0.00001 0.00000 0.00002 0.00002 2.05174 A1 1.93968 0.00005 -0.00027 0.00030 0.00003 1.93971 A2 1.96230 -0.00044 0.00025 -0.00220 -0.00195 1.96035 A3 1.85210 0.00035 0.00015 0.00169 0.00184 1.85394 A4 1.90066 -0.00002 -0.00020 -0.00071 -0.00091 1.89975 A5 1.91023 -0.00006 -0.00012 -0.00004 -0.00016 1.91007 A6 1.89759 0.00014 0.00021 0.00107 0.00128 1.89887 A7 2.02935 -0.00085 -0.00122 -0.00141 -0.00264 2.02672 A8 2.13263 -0.00066 -0.00160 -0.00069 -0.00238 2.13026 A9 2.05272 0.00049 0.00144 0.00069 0.00204 2.05476 A10 2.09572 0.00022 0.00088 -0.00011 0.00071 2.09642 A11 2.08762 -0.00005 -0.00028 0.00016 -0.00011 2.08751 A12 2.09527 -0.00016 -0.00040 -0.00091 -0.00132 2.09395 A13 2.10022 0.00020 0.00067 0.00076 0.00142 2.10164 A14 2.10400 -0.00004 -0.00025 -0.00003 -0.00029 2.10371 A15 2.08427 0.00002 0.00027 0.00002 0.00030 2.08457 A16 2.09485 0.00003 -0.00001 0.00001 0.00000 2.09485 A17 2.08623 0.00000 0.00039 -0.00019 0.00019 2.08642 A18 2.09780 0.00001 -0.00023 0.00015 -0.00008 2.09772 A19 2.09915 -0.00001 -0.00015 0.00004 -0.00011 2.09904 A20 2.10030 0.00001 -0.00021 0.00033 0.00012 2.10042 A21 2.09639 0.00000 0.00003 -0.00011 -0.00007 2.09632 A22 2.08648 -0.00001 0.00018 -0.00023 -0.00005 2.08643 A23 2.09239 -0.00014 -0.00042 -0.00018 -0.00060 2.09179 A24 2.07038 0.00009 0.00030 0.00031 0.00060 2.07098 A25 2.12040 0.00005 0.00012 -0.00012 -0.00001 2.12039 D1 -1.00047 0.00009 -0.01447 -0.00277 -0.01724 -1.01771 D2 1.13518 -0.00021 -0.01475 -0.00505 -0.01980 1.11538 D3 -3.07567 -0.00007 -0.01426 -0.00390 -0.01817 -3.09383 D4 -1.04720 0.00167 0.00000 0.00000 0.00000 -1.04720 D5 2.16427 0.00105 -0.00838 0.00188 -0.00649 2.15779 D6 -3.08461 -0.00039 -0.00438 -0.00056 -0.00490 -3.08951 D7 0.04390 -0.00041 -0.00576 -0.00007 -0.00579 0.03812 D8 -0.01457 0.00026 0.00424 -0.00246 0.00178 -0.01279 D9 3.11394 0.00024 0.00286 -0.00196 0.00090 3.11484 D10 3.07884 0.00033 0.00383 0.00075 0.00464 3.08348 D11 -0.05651 0.00037 0.00488 0.00032 0.00525 -0.05126 D12 0.00558 -0.00025 -0.00418 0.00261 -0.00158 0.00400 D13 -3.12976 -0.00021 -0.00313 0.00218 -0.00097 -3.13074 D14 0.01163 -0.00011 -0.00185 0.00086 -0.00098 0.01065 D15 3.14140 -0.00007 -0.00146 0.00066 -0.00079 3.14061 D16 -3.11684 -0.00009 -0.00047 0.00038 -0.00007 -3.11691 D17 0.01293 -0.00005 -0.00008 0.00018 0.00012 0.01305 D18 0.00034 -0.00005 -0.00062 0.00058 -0.00004 0.00030 D19 3.13720 0.00001 0.00014 -0.00047 -0.00034 3.13687 D20 -3.12936 -0.00009 -0.00102 0.00078 -0.00023 -3.12960 D21 0.00750 -0.00003 -0.00026 -0.00027 -0.00053 0.00697 D22 -0.00945 0.00006 0.00069 -0.00044 0.00025 -0.00920 D23 3.13737 0.00007 0.00096 -0.00101 -0.00005 3.13732 D24 3.13687 0.00000 -0.00007 0.00062 0.00055 3.13742 D25 0.00050 0.00001 0.00020 0.00005 0.00025 0.00075 D26 0.00650 0.00009 0.00171 -0.00116 0.00056 0.00706 D27 -3.14153 0.00005 0.00063 -0.00071 -0.00007 -3.14159 D28 -3.14029 0.00007 0.00144 -0.00058 0.00086 -3.13943 D29 -0.00513 0.00004 0.00036 -0.00014 0.00023 -0.00490 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.039408 0.001800 NO RMS Displacement 0.009363 0.001200 NO Predicted change in Energy=-7.169525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440737 -0.049178 0.525908 2 8 0 0.933382 0.286867 0.366501 3 6 0 1.725453 0.149966 1.486175 4 6 0 1.475179 0.862036 2.664527 5 6 0 2.346054 0.731671 3.746876 6 6 0 3.469927 -0.092699 3.658018 7 6 0 3.720508 -0.790036 2.474382 8 6 0 2.849887 -0.674457 1.390435 9 1 0 3.026719 -1.208108 0.461582 10 1 0 4.594595 -1.431048 2.393768 11 1 0 4.146662 -0.186674 4.502639 12 1 0 2.149525 1.286781 4.660572 13 1 0 0.614455 1.521221 2.727713 14 1 0 -0.557960 -1.088269 0.861931 15 1 0 -0.952302 0.613285 1.236568 16 1 0 -0.899926 0.068644 -0.458347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423566 0.000000 3 C 2.377846 1.378328 0.000000 4 C 3.012431 2.430080 1.399354 0.000000 5 C 4.330192 3.690587 2.415428 1.395312 0.000000 6 C 5.010519 4.172795 2.796244 2.424368 1.396629 7 C 4.654179 3.656632 2.416693 2.794101 2.413288 8 C 3.459276 2.376043 1.397567 2.423622 2.789956 9 H 3.656571 2.574112 2.141834 3.397902 3.875462 10 H 5.545542 4.523884 3.399310 3.881018 3.400617 11 H 6.072688 5.258998 3.882608 3.408118 2.157945 12 H 5.058625 4.573607 3.398379 2.149266 1.087019 13 H 2.903021 2.683407 2.157793 1.085985 2.158823 14 H 1.098346 2.088193 2.671494 3.344652 4.479775 15 H 1.097996 2.102230 2.728981 2.827298 4.146663 16 H 1.092471 2.022131 3.268087 4.002866 5.353493 6 7 8 9 10 6 C 0.000000 7 C 1.396447 0.000000 8 C 2.421740 1.395091 0.000000 9 H 3.414348 2.169675 1.085735 0.000000 10 H 2.157402 1.086933 2.150142 2.498255 0.000000 11 H 1.086364 2.158584 3.406666 4.315987 2.489267 12 H 2.156743 3.400086 3.876952 4.962404 4.301554 13 H 3.409388 3.879904 3.406827 4.289943 4.966783 14 H 5.003313 4.581946 3.473324 3.608956 5.386357 15 H 5.090967 5.033553 4.017288 4.444175 6.023826 16 H 6.005507 5.539552 4.246327 4.230237 6.369725 11 12 13 14 15 11 H 0.000000 12 H 2.486880 0.000000 13 H 4.306247 2.479384 0.000000 14 H 6.016735 5.234597 3.415426 0.000000 15 H 6.107913 4.668911 2.345760 1.786378 0.000000 16 H 7.081287 6.081639 3.815011 1.788442 1.781043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8970315 1.5439605 1.2308863 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7351313855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767034628 A.U. after 10 cycles Convg = 0.5284D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298758 0.000963093 0.000331308 2 8 0.000086853 -0.001723844 -0.000140038 3 6 0.000763289 0.001526446 -0.000453754 4 6 -0.000624897 -0.000817509 0.000295080 5 6 0.000047327 -0.000005767 0.000025221 6 6 -0.000030469 0.000021058 0.000031403 7 6 -0.000014945 0.000012552 -0.000015777 8 6 0.000040743 0.000045374 -0.000000924 9 1 0.000002660 0.000000096 0.000003467 10 1 -0.000006185 0.000003293 -0.000000582 11 1 -0.000005088 -0.000006093 -0.000006613 12 1 -0.000004680 -0.000000070 -0.000006628 13 1 -0.000008174 0.000023487 -0.000014655 14 1 0.000015335 0.000028246 -0.000015433 15 1 0.000055086 -0.000053981 -0.000036492 16 1 -0.000018098 -0.000016379 0.000004419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723844 RMS 0.000418570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001405819 RMS 0.000221021 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 25 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.74D-06 DEPred=-7.17D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.8376D-01 1.0441D-01 Trust test= 1.08D+00 RLast= 3.48D-02 DXMaxT set to 1.09D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00298 0.01647 0.01787 0.01924 0.02239 Eigenvalues --- 0.02288 0.02522 0.02677 0.02780 0.02961 Eigenvalues --- 0.09870 0.10496 0.12466 0.13096 0.14058 Eigenvalues --- 0.15074 0.15785 0.15975 0.18839 0.19000 Eigenvalues --- 0.20444 0.21051 0.21987 0.23787 0.25798 Eigenvalues --- 0.32201 0.33458 0.34181 0.34754 0.35195 Eigenvalues --- 0.35316 0.35466 0.35533 0.35784 0.38163 Eigenvalues --- 0.40885 0.42411 0.46156 0.47262 0.48260 Eigenvalues --- 0.518301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.46143561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19711 -0.22205 -0.00031 0.02525 Iteration 1 RMS(Cart)= 0.00120334 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69015 0.00005 -0.00004 0.00024 0.00020 2.69035 R2 2.07557 -0.00003 -0.00005 -0.00002 -0.00007 2.07550 R3 2.07491 -0.00008 -0.00006 -0.00020 -0.00026 2.07465 R4 2.06447 0.00000 -0.00001 0.00000 -0.00001 2.06446 R5 2.60466 -0.00011 -0.00020 0.00002 -0.00018 2.60448 R6 2.64440 -0.00004 0.00000 0.00000 0.00000 2.64439 R7 2.64102 -0.00002 -0.00001 -0.00002 -0.00002 2.64100 R8 2.63676 0.00002 0.00003 -0.00001 0.00002 2.63678 R9 2.05222 0.00002 0.00003 0.00001 0.00004 2.05226 R10 2.63925 -0.00003 -0.00003 -0.00004 -0.00007 2.63917 R11 2.05417 -0.00001 -0.00002 0.00000 -0.00001 2.05416 R12 2.63890 0.00002 -0.00001 0.00004 0.00003 2.63893 R13 2.05293 -0.00001 0.00000 -0.00002 -0.00002 2.05291 R14 2.63634 -0.00001 0.00002 -0.00004 -0.00002 2.63632 R15 2.05401 -0.00001 -0.00001 0.00000 -0.00001 2.05400 R16 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 A1 1.93971 -0.00002 0.00004 -0.00023 -0.00019 1.93952 A2 1.96035 -0.00003 -0.00043 0.00032 -0.00011 1.96024 A3 1.85394 0.00005 0.00036 -0.00011 0.00025 1.85419 A4 1.89975 0.00000 -0.00014 0.00011 -0.00004 1.89971 A5 1.91007 -0.00001 -0.00001 -0.00007 -0.00008 1.90999 A6 1.89887 0.00001 0.00020 -0.00002 0.00019 1.89906 A7 2.02672 -0.00015 -0.00029 -0.00019 -0.00048 2.02624 A8 2.13026 -0.00009 -0.00019 -0.00011 -0.00029 2.12997 A9 2.05476 0.00009 0.00016 0.00015 0.00032 2.05508 A10 2.09642 0.00003 -0.00002 -0.00006 -0.00006 2.09636 A11 2.08751 0.00001 0.00003 0.00009 0.00012 2.08763 A12 2.09395 -0.00001 -0.00020 0.00005 -0.00014 2.09381 A13 2.10164 0.00001 0.00017 -0.00015 0.00001 2.10165 A14 2.10371 -0.00001 -0.00001 -0.00007 -0.00008 2.10363 A15 2.08457 0.00000 0.00001 0.00000 0.00001 2.08458 A16 2.09485 0.00001 0.00000 0.00007 0.00007 2.09492 A17 2.08642 0.00000 -0.00003 0.00000 -0.00003 2.08639 A18 2.09772 0.00001 0.00002 0.00006 0.00008 2.09779 A19 2.09904 0.00000 0.00001 -0.00005 -0.00005 2.09899 A20 2.10042 0.00002 0.00006 0.00004 0.00010 2.10053 A21 2.09632 -0.00001 -0.00002 -0.00002 -0.00004 2.09627 A22 2.08643 -0.00001 -0.00004 -0.00002 -0.00006 2.08638 A23 2.09179 -0.00003 -0.00004 -0.00001 -0.00006 2.09173 A24 2.07098 0.00002 0.00007 0.00001 0.00008 2.07106 A25 2.12039 0.00001 -0.00002 0.00000 -0.00002 2.12038 D1 -1.01771 0.00000 -0.00094 -0.00157 -0.00251 -1.02021 D2 1.11538 -0.00003 -0.00141 -0.00137 -0.00277 1.11260 D3 -3.09383 0.00000 -0.00117 -0.00128 -0.00245 -3.09628 D4 -1.04720 0.00141 0.00000 0.00000 0.00000 -1.04720 D5 2.15779 0.00100 0.00014 0.00044 0.00058 2.15837 D6 -3.08951 -0.00023 -0.00022 0.00029 0.00006 -3.08944 D7 0.03812 -0.00026 -0.00016 -0.00025 -0.00042 0.03770 D8 -0.01279 0.00019 -0.00036 -0.00015 -0.00051 -0.01330 D9 3.11484 0.00016 -0.00031 -0.00069 -0.00100 3.11384 D10 3.08348 0.00021 0.00027 -0.00015 0.00011 3.08359 D11 -0.05126 0.00023 0.00022 -0.00043 -0.00022 -0.05147 D12 0.00400 -0.00018 0.00040 0.00029 0.00068 0.00468 D13 -3.13074 -0.00016 0.00035 0.00000 0.00035 -3.13038 D14 0.01065 -0.00008 0.00012 -0.00017 -0.00005 0.01060 D15 3.14061 -0.00005 0.00009 -0.00011 -0.00002 3.14060 D16 -3.11691 -0.00005 0.00007 0.00037 0.00044 -3.11647 D17 0.01305 -0.00002 0.00004 0.00044 0.00047 0.01352 D18 0.00030 -0.00003 0.00009 0.00034 0.00044 0.00073 D19 3.13687 0.00002 -0.00009 0.00034 0.00025 3.13712 D20 -3.12960 -0.00006 0.00013 0.00028 0.00041 -3.12919 D21 0.00697 -0.00001 -0.00006 0.00028 0.00022 0.00719 D22 -0.00920 0.00003 -0.00006 -0.00020 -0.00026 -0.00946 D23 3.13732 0.00006 -0.00017 -0.00005 -0.00022 3.13710 D24 3.13742 -0.00001 0.00012 -0.00020 -0.00008 3.13734 D25 0.00075 0.00001 0.00001 -0.00004 -0.00003 0.00072 D26 0.00706 0.00007 -0.00018 -0.00011 -0.00029 0.00676 D27 -3.14159 0.00005 -0.00014 0.00018 0.00004 -3.14155 D28 -3.13943 0.00005 -0.00007 -0.00026 -0.00034 -3.13977 D29 -0.00490 0.00002 -0.00002 0.00003 0.00000 -0.00489 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004928 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.770474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440682 -0.049208 0.526350 2 8 0 0.933520 0.286596 0.366204 3 6 0 1.725532 0.149562 1.485787 4 6 0 1.475188 0.861975 2.663913 5 6 0 2.345792 0.731874 3.746526 6 6 0 3.469508 -0.092695 3.658132 7 6 0 3.720432 -0.790031 2.474549 8 6 0 2.850202 -0.674549 1.390295 9 1 0 3.027387 -1.208278 0.461554 10 1 0 4.594537 -1.431047 2.394237 11 1 0 4.145992 -0.186752 4.502931 12 1 0 2.149118 1.287311 4.659985 13 1 0 0.614749 1.521627 2.726497 14 1 0 -0.557802 -1.088985 0.860159 15 1 0 -0.950951 0.611703 1.239176 16 1 0 -0.901101 0.070899 -0.457047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423672 0.000000 3 C 2.377501 1.378233 0.000000 4 C 3.011642 2.429801 1.399352 0.000000 5 C 4.329441 3.690442 2.415523 1.395324 0.000000 6 C 5.009944 4.172755 2.796288 2.424289 1.396591 7 C 4.653942 3.656655 2.416633 2.793941 2.413246 8 C 3.459389 2.376180 1.397555 2.423566 2.790033 9 H 3.657205 2.574493 2.141870 3.397889 3.875539 10 H 5.545441 4.523965 3.399235 3.880853 3.400555 11 H 6.072042 5.258949 3.882640 3.408080 2.157949 12 H 5.057695 4.573365 3.398446 2.149278 1.087013 13 H 2.902085 2.682890 2.157721 1.086008 2.158861 14 H 1.098309 2.088123 2.671895 3.345568 4.480792 15 H 1.097860 2.102144 2.727261 2.824653 4.143641 16 H 1.092466 2.022401 3.268026 4.001618 5.352498 6 7 8 9 10 6 C 0.000000 7 C 1.396463 0.000000 8 C 2.421813 1.395079 0.000000 9 H 3.414397 2.169652 1.085735 0.000000 10 H 2.157385 1.086928 2.150092 2.498169 0.000000 11 H 1.086353 2.158560 3.406688 4.315961 2.489188 12 H 2.156747 3.400075 3.877020 4.962473 4.301530 13 H 3.409345 3.879756 3.406740 4.289891 4.966628 14 H 5.004046 4.582458 3.473801 3.609251 5.386743 15 H 5.088024 5.031186 4.015725 4.443444 6.021581 16 H 6.005305 5.540220 4.247428 4.232392 6.370849 11 12 13 14 15 11 H 0.000000 12 H 2.486972 0.000000 13 H 4.306269 2.479429 0.000000 14 H 6.017432 5.235731 3.416634 0.000000 15 H 6.104790 4.665706 2.343396 1.786213 0.000000 16 H 7.081025 6.080092 3.812790 1.788356 1.781046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8966564 1.5441861 1.2310349 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7445560278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767034844 A.U. after 7 cycles Convg = 0.6753D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230118 0.000918978 0.000269769 2 8 -0.000013822 -0.001747958 -0.000182552 3 6 0.000839832 0.001599530 -0.000404996 4 6 -0.000616913 -0.000784720 0.000321854 5 6 0.000007717 -0.000004078 0.000007789 6 6 -0.000003022 0.000005508 0.000004336 7 6 -0.000001842 0.000003108 0.000001679 8 6 0.000006421 0.000009899 -0.000001870 9 1 0.000001851 0.000000396 0.000001028 10 1 -0.000000187 0.000003538 -0.000001217 11 1 -0.000000385 -0.000001387 -0.000000119 12 1 -0.000004858 -0.000000076 -0.000002210 13 1 -0.000003219 0.000002324 0.000001981 14 1 0.000007265 0.000003989 -0.000004400 15 1 0.000010396 -0.000007074 -0.000009265 16 1 0.000000882 -0.000001977 -0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747958 RMS 0.000422977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001393666 RMS 0.000216786 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 25 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-07 DEPred=-1.77D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.94D-03 DXMaxT set to 1.09D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00311 0.01662 0.01786 0.01914 0.02242 Eigenvalues --- 0.02284 0.02467 0.02640 0.02707 0.02882 Eigenvalues --- 0.09893 0.10494 0.12508 0.13063 0.14097 Eigenvalues --- 0.14788 0.15783 0.15967 0.18599 0.19015 Eigenvalues --- 0.20146 0.20993 0.21986 0.23499 0.24785 Eigenvalues --- 0.32176 0.33251 0.33915 0.34427 0.35176 Eigenvalues --- 0.35298 0.35353 0.35529 0.35640 0.37793 Eigenvalues --- 0.40805 0.42409 0.46218 0.47258 0.48275 Eigenvalues --- 0.508521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.08616310D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14925 -0.15090 -0.00117 0.00175 0.00107 Iteration 1 RMS(Cart)= 0.00012111 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69035 0.00002 0.00004 0.00005 0.00009 2.69044 R2 2.07550 -0.00001 0.00000 -0.00002 -0.00003 2.07548 R3 2.07465 -0.00001 -0.00003 -0.00002 -0.00005 2.07461 R4 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R5 2.60448 -0.00001 -0.00004 0.00001 -0.00003 2.60445 R6 2.64439 -0.00002 0.00000 -0.00002 -0.00002 2.64438 R7 2.64100 -0.00001 0.00001 -0.00001 0.00000 2.64100 R8 2.63678 0.00001 0.00001 0.00001 0.00001 2.63679 R9 2.05226 0.00000 0.00001 0.00000 0.00001 2.05227 R10 2.63917 0.00000 -0.00002 0.00000 -0.00001 2.63916 R11 2.05416 0.00000 0.00000 0.00000 0.00000 2.05415 R12 2.63893 0.00001 0.00001 0.00000 0.00000 2.63894 R13 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R14 2.63632 0.00000 -0.00001 0.00000 -0.00001 2.63631 R15 2.05400 0.00000 0.00000 0.00000 0.00000 2.05399 R16 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 A1 1.93952 -0.00001 -0.00002 -0.00003 -0.00005 1.93946 A2 1.96024 -0.00001 -0.00002 -0.00004 -0.00006 1.96019 A3 1.85419 0.00000 0.00003 -0.00002 0.00001 1.85420 A4 1.89971 0.00001 0.00000 0.00005 0.00005 1.89976 A5 1.90999 0.00000 -0.00001 0.00003 0.00002 1.91001 A6 1.89906 0.00000 0.00002 0.00001 0.00003 1.89909 A7 2.02624 -0.00002 -0.00005 -0.00004 -0.00009 2.02615 A8 2.12997 -0.00001 -0.00001 -0.00002 -0.00003 2.12994 A9 2.05508 0.00001 0.00002 0.00001 0.00003 2.05511 A10 2.09636 0.00002 -0.00003 0.00001 -0.00002 2.09634 A11 2.08763 -0.00001 0.00002 0.00000 0.00002 2.08766 A12 2.09381 0.00001 -0.00001 0.00002 0.00001 2.09382 A13 2.10165 0.00000 -0.00001 -0.00002 -0.00003 2.10162 A14 2.10363 0.00000 -0.00001 0.00000 -0.00001 2.10362 A15 2.08458 0.00000 0.00000 -0.00002 -0.00003 2.08455 A16 2.09492 0.00001 0.00001 0.00002 0.00003 2.09495 A17 2.08639 0.00000 -0.00001 0.00000 -0.00002 2.08637 A18 2.09779 0.00000 0.00002 0.00002 0.00003 2.09783 A19 2.09899 0.00000 0.00000 -0.00001 -0.00002 2.09897 A20 2.10053 0.00000 0.00002 0.00000 0.00002 2.10055 A21 2.09627 0.00000 -0.00001 0.00001 0.00000 2.09627 A22 2.08638 0.00000 -0.00001 -0.00001 -0.00002 2.08635 A23 2.09173 -0.00001 0.00000 0.00000 0.00000 2.09173 A24 2.07106 0.00001 0.00000 0.00001 0.00001 2.07107 A25 2.12038 0.00001 0.00000 0.00000 -0.00001 2.12037 D1 -1.02021 0.00000 -0.00007 0.00025 0.00018 -1.02004 D2 1.11260 0.00000 -0.00010 0.00026 0.00016 1.11277 D3 -3.09628 0.00000 -0.00006 0.00024 0.00018 -3.09611 D4 -1.04720 0.00139 0.00000 0.00000 0.00000 -1.04720 D5 2.15837 0.00097 0.00026 0.00000 0.00026 2.15862 D6 -3.08944 -0.00023 0.00010 0.00002 0.00012 -3.08933 D7 0.03770 -0.00026 0.00006 0.00007 0.00013 0.03782 D8 -0.01330 0.00020 -0.00016 0.00002 -0.00014 -0.01344 D9 3.11384 0.00017 -0.00021 0.00007 -0.00013 3.11370 D10 3.08359 0.00021 -0.00006 -0.00005 -0.00012 3.08347 D11 -0.05147 0.00024 -0.00014 -0.00004 -0.00017 -0.05165 D12 0.00468 -0.00020 0.00018 -0.00005 0.00013 0.00482 D13 -3.13038 -0.00017 0.00011 -0.00004 0.00008 -3.13030 D14 0.01060 -0.00008 0.00003 0.00004 0.00007 0.01067 D15 3.14060 -0.00005 0.00003 0.00001 0.00003 3.14063 D16 -3.11647 -0.00005 0.00007 -0.00001 0.00006 -3.11641 D17 0.01352 -0.00003 0.00007 -0.00005 0.00003 0.01355 D18 0.00073 -0.00004 0.00008 -0.00007 0.00001 0.00074 D19 3.13712 0.00001 0.00004 -0.00002 0.00001 3.13713 D20 -3.12919 -0.00007 0.00008 -0.00003 0.00005 -3.12914 D21 0.00719 -0.00001 0.00004 0.00001 0.00005 0.00724 D22 -0.00946 0.00004 -0.00005 0.00003 -0.00002 -0.00948 D23 3.13710 0.00006 -0.00005 0.00000 -0.00005 3.13705 D24 3.13734 -0.00001 -0.00001 -0.00001 -0.00002 3.13732 D25 0.00072 0.00001 -0.00001 -0.00004 -0.00005 0.00067 D26 0.00676 0.00008 -0.00008 0.00003 -0.00005 0.00671 D27 -3.14155 0.00005 0.00000 0.00001 0.00001 -3.14154 D28 -3.13977 0.00005 -0.00008 0.00006 -0.00002 -3.13979 D29 -0.00489 0.00002 -0.00001 0.00004 0.00003 -0.00486 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-6.609490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3994 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R9 R(4,13) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.126 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.3137 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.2373 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.8454 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4343 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.8079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0949 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0382 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.7475 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.1126 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6126 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.9664 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.4158 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5291 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.4375 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.03 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.5413 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1948 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2633 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3513 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.1076 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5405 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.8476 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.6627 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4886 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -58.4539 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 63.7476 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -177.404 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -60.0 -DE/DX = 0.0014 ! ! D5 D(1,2,3,8) 123.6653 -DE/DX = 0.001 ! ! D6 D(2,3,4,5) -177.0121 -DE/DX = -0.0002 ! ! D7 D(2,3,4,13) 2.1598 -DE/DX = -0.0003 ! ! D8 D(8,3,4,5) -0.7621 -DE/DX = 0.0002 ! ! D9 D(8,3,4,13) 178.4098 -DE/DX = 0.0002 ! ! D10 D(2,3,8,7) 176.6766 -DE/DX = 0.0002 ! ! D11 D(2,3,8,9) -2.9493 -DE/DX = 0.0002 ! ! D12 D(4,3,8,7) 0.2683 -DE/DX = -0.0002 ! ! D13 D(4,3,8,9) -179.3576 -DE/DX = -0.0002 ! ! D14 D(3,4,5,6) 0.6074 -DE/DX = -0.0001 ! ! D15 D(3,4,5,12) 179.9429 -DE/DX = -0.0001 ! ! D16 D(13,4,5,6) -178.5607 -DE/DX = -0.0001 ! ! D17 D(13,4,5,12) 0.7748 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0421 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.7435 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2894 -DE/DX = -0.0001 ! ! D21 D(12,5,6,11) 0.412 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.5422 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.7424 -DE/DX = 0.0001 ! ! D24 D(11,6,7,8) 179.7566 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0412 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.3875 -DE/DX = 0.0001 ! ! D27 D(6,7,8,9) -179.9974 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.8955 -DE/DX = 0.0001 ! ! D29 D(10,7,8,9) -0.2804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04294772 RMS(Int)= 0.01338939 Iteration 2 RMS(Cart)= 0.00151995 RMS(Int)= 0.01334244 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.01334244 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01334244 Iteration 1 RMS(Cart)= 0.01777244 RMS(Int)= 0.00545868 Iteration 2 RMS(Cart)= 0.00730560 RMS(Int)= 0.00608167 Iteration 3 RMS(Cart)= 0.00299123 RMS(Int)= 0.00663906 Iteration 4 RMS(Cart)= 0.00122330 RMS(Int)= 0.00690428 Iteration 5 RMS(Cart)= 0.00050008 RMS(Int)= 0.00701805 Iteration 6 RMS(Cart)= 0.00020440 RMS(Int)= 0.00706539 Iteration 7 RMS(Cart)= 0.00008354 RMS(Int)= 0.00708487 Iteration 8 RMS(Cart)= 0.00003414 RMS(Int)= 0.00709286 Iteration 9 RMS(Cart)= 0.00001395 RMS(Int)= 0.00709613 Iteration 10 RMS(Cart)= 0.00000570 RMS(Int)= 0.00709746 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00709801 Iteration 12 RMS(Cart)= 0.00000095 RMS(Int)= 0.00709823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431958 -0.089530 0.495043 2 8 0 0.915345 0.361362 0.396567 3 6 0 1.698315 0.179391 1.516151 4 6 0 1.497759 0.914760 2.690421 5 6 0 2.378908 0.762428 3.761588 6 6 0 3.473309 -0.098787 3.662943 7 6 0 3.686874 -0.805612 2.478244 8 6 0 2.805148 -0.667654 1.405967 9 1 0 2.957889 -1.204809 0.474838 10 1 0 4.542446 -1.469707 2.386317 11 1 0 4.159343 -0.209107 4.498036 12 1 0 2.215320 1.331873 4.672992 13 1 0 0.664522 1.607925 2.759671 14 1 0 -0.474705 -1.162281 0.729113 15 1 0 -1.001972 0.462395 1.254612 16 1 0 -0.885120 0.087353 -0.483254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424158 0.000000 3 C 2.377612 1.378269 0.000000 4 C 3.090645 2.430478 1.399964 0.000000 5 C 4.392847 3.691373 2.417669 1.395359 0.000000 6 C 5.028597 4.174222 2.799411 2.424021 1.396115 7 C 4.627162 3.657400 2.418723 2.792296 2.411740 8 C 3.412164 2.376787 1.398108 2.421389 2.788506 9 H 3.568657 2.575073 2.141698 3.396080 3.874011 10 H 5.497863 4.524133 3.400852 3.879212 3.399220 11 H 6.092478 5.260324 3.885772 3.408017 2.157820 12 H 5.146233 4.573799 3.400169 2.149294 1.087054 13 H 3.035154 2.683486 2.157725 1.086074 2.158198 14 H 1.098823 2.089095 2.672364 3.471519 4.587321 15 H 1.098399 2.102988 2.727645 2.918020 4.219632 16 H 1.092570 2.022583 3.268062 4.054002 5.397063 6 7 8 9 10 6 C 0.000000 7 C 1.395966 0.000000 8 C 2.421568 1.395081 0.000000 9 H 3.413642 2.168966 1.085755 0.000000 10 H 2.156907 1.086958 2.150019 2.496947 0.000000 11 H 1.086367 2.158380 3.406612 4.315210 2.489024 12 H 2.156275 3.398709 3.875494 4.960913 4.300378 13 H 3.408526 3.878011 3.404858 4.288527 4.964827 14 H 5.032415 4.528290 3.385295 3.442262 5.292697 15 H 5.113035 5.009031 3.974177 4.366705 5.979494 16 H 6.018431 5.520053 4.213938 4.166094 6.333826 11 12 13 14 15 11 H 0.000000 12 H 2.486856 0.000000 13 H 4.305495 2.478301 0.000000 14 H 6.048779 5.386207 3.618708 0.000000 15 H 6.132690 4.774127 2.520843 1.787101 0.000000 16 H 7.095615 6.143975 3.902576 1.788815 1.781710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9046847 1.5318314 1.2305977 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4548712542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766491780 A.U. after 12 cycles Convg = 0.7747D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103411 0.000387374 0.000483844 2 8 -0.002052160 -0.001240286 0.000046626 3 6 0.006200306 0.004092587 -0.000971264 4 6 -0.002622969 -0.001612288 0.000010627 5 6 -0.000349372 0.000141459 0.000230134 6 6 0.000101155 0.000060366 -0.000172401 7 6 0.000202280 -0.000725269 -0.000043966 8 6 -0.001371334 -0.001336621 0.000668861 9 1 0.000125638 0.000011507 -0.000068899 10 1 0.000070144 0.000077773 -0.000021949 11 1 0.000013256 0.000011006 -0.000009169 12 1 -0.000012727 0.000037326 -0.000067771 13 1 -0.000447945 -0.000065417 -0.000461882 14 1 -0.000131948 0.000229285 -0.000087160 15 1 0.000469763 0.000053464 0.000431047 16 1 -0.000090677 -0.000122266 0.000033322 ------------------------------------------------------------------- Cartesian Forces: Max 0.006200306 RMS 0.001271914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003280968 RMS 0.000801017 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 26 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.01662 0.01786 0.01914 0.02242 Eigenvalues --- 0.02285 0.02469 0.02641 0.02707 0.02883 Eigenvalues --- 0.09893 0.10495 0.12508 0.13064 0.14096 Eigenvalues --- 0.14784 0.15783 0.15966 0.18596 0.19007 Eigenvalues --- 0.20117 0.20964 0.21986 0.23498 0.24745 Eigenvalues --- 0.32159 0.33249 0.33913 0.34426 0.35176 Eigenvalues --- 0.35298 0.35353 0.35529 0.35640 0.37794 Eigenvalues --- 0.40809 0.42397 0.46211 0.47256 0.48270 Eigenvalues --- 0.508411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.05645204D-04. DidBck=T Rises=T RFO-DIIS coefs: -0.00097 1.00097 Iteration 1 RMS(Cart)= 0.07355082 RMS(Int)= 0.00329775 Iteration 2 RMS(Cart)= 0.00402127 RMS(Int)= 0.00105747 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00105745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105745 Iteration 1 RMS(Cart)= 0.04288886 RMS(Int)= 0.01337109 Iteration 2 RMS(Cart)= 0.01791958 RMS(Int)= 0.01488730 Iteration 3 RMS(Cart)= 0.00736796 RMS(Int)= 0.01625386 Iteration 4 RMS(Cart)= 0.00301744 RMS(Int)= 0.01690499 Iteration 5 RMS(Cart)= 0.00123428 RMS(Int)= 0.01718446 Iteration 6 RMS(Cart)= 0.00050468 RMS(Int)= 0.01730078 Iteration 7 RMS(Cart)= 0.00020632 RMS(Int)= 0.01734867 Iteration 8 RMS(Cart)= 0.00008434 RMS(Int)= 0.01736831 Iteration 9 RMS(Cart)= 0.00003448 RMS(Int)= 0.01737634 Iteration 10 RMS(Cart)= 0.00001409 RMS(Int)= 0.01737963 Iteration 11 RMS(Cart)= 0.00000576 RMS(Int)= 0.01738097 Iteration 12 RMS(Cart)= 0.00000236 RMS(Int)= 0.01738152 Iteration 13 RMS(Cart)= 0.00000096 RMS(Int)= 0.01738174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69127 -0.00025 -0.00112 0.00028 0.00404 2.69531 R2 2.07647 -0.00024 -0.00090 -0.00009 0.00502 2.08150 R3 2.07567 0.00008 -0.00076 -0.00030 0.00532 2.08100 R4 2.06466 -0.00001 -0.00019 -0.00001 0.00105 2.06571 R5 2.60455 0.00025 0.00011 -0.00023 0.00052 2.60507 R6 2.64555 -0.00117 -0.00115 -0.00001 0.00050 2.64605 R7 2.64204 -0.00022 -0.00102 -0.00001 0.00012 2.64216 R8 2.63685 -0.00009 -0.00009 0.00003 0.00016 2.63701 R9 2.05238 0.00027 -0.00017 0.00005 0.00058 2.05296 R10 2.63827 0.00066 0.00097 -0.00009 0.00070 2.63897 R11 2.05423 -0.00004 -0.00007 -0.00002 0.00036 2.05460 R12 2.63799 0.00049 0.00091 0.00003 0.00047 2.63847 R13 2.05294 0.00000 -0.00001 -0.00002 0.00013 2.05307 R14 2.63632 0.00008 0.00002 -0.00003 0.00018 2.63650 R15 2.05405 0.00001 -0.00005 -0.00001 0.00031 2.05436 R16 2.05178 0.00007 -0.00004 0.00000 0.00017 2.05195 A1 1.93973 0.00024 -0.00002 -0.00025 0.00133 1.94106 A2 1.96024 -0.00087 0.00011 -0.00016 0.00027 1.96051 A3 1.85377 0.00041 0.00017 0.00026 -0.00218 1.85159 A4 1.89976 -0.00001 -0.00001 0.00001 -0.00001 1.89975 A5 1.90992 -0.00011 0.00015 -0.00006 -0.00040 1.90951 A6 1.89927 0.00036 -0.00040 0.00022 0.00094 1.90022 A7 2.02579 -0.00265 0.00093 -0.00056 -0.00185 2.02394 A8 2.13013 -0.00328 0.00013 -0.00029 -0.00081 2.12933 A9 2.05522 0.00217 -0.00046 0.00036 0.00000 2.05523 A10 2.09181 0.00133 0.00462 -0.00016 0.00073 2.09254 A11 2.08989 -0.00044 -0.00239 0.00019 -0.00051 2.08938 A12 2.09282 -0.00037 0.00113 -0.00015 0.00041 2.09323 A13 2.10041 0.00081 0.00122 -0.00004 0.00011 2.10053 A14 2.10380 -0.00025 -0.00008 -0.00008 -0.00005 2.10375 A15 2.08450 0.00007 0.00007 -0.00002 -0.00015 2.08435 A16 2.09479 0.00019 0.00006 0.00010 0.00022 2.09501 A17 2.08544 0.00033 0.00098 -0.00007 0.00025 2.08569 A18 2.09827 -0.00016 -0.00055 0.00012 -0.00010 2.09817 A19 2.09941 -0.00017 -0.00038 -0.00005 -0.00014 2.09927 A20 2.10079 -0.00041 -0.00037 0.00013 -0.00013 2.10066 A21 2.09618 0.00019 0.00014 -0.00004 0.00011 2.09629 A22 2.08621 0.00022 0.00022 -0.00008 0.00002 2.08623 A23 2.09404 -0.00053 -0.00225 -0.00002 -0.00031 2.09373 A24 2.06996 0.00034 0.00103 0.00007 0.00020 2.07016 A25 2.11919 0.00019 0.00120 -0.00005 0.00010 2.11930 D1 -1.02025 0.00001 0.00254 -0.00229 -0.00096 -1.02121 D2 1.11279 -0.00045 0.00259 -0.00257 0.00018 1.11297 D3 -3.09610 -0.00024 0.00227 -0.00223 0.00011 -3.09599 D4 -1.22173 0.00229 0.17470 0.00000 0.00000 -1.22173 D5 2.03786 0.00010 0.12004 0.00091 0.00065 2.03851 D6 -3.05983 -0.00132 -0.02971 0.00020 -0.00004 -3.05987 D7 0.07050 -0.00134 -0.03241 -0.00026 0.00072 0.07122 D8 -0.03864 0.00096 0.02588 -0.00068 -0.00075 -0.03940 D9 3.09168 0.00094 0.02318 -0.00115 0.00001 3.09169 D10 3.05617 0.00091 0.02734 -0.00005 0.00051 3.05667 D11 -0.08257 0.00111 0.03135 -0.00044 0.00081 -0.08176 D12 0.02988 -0.00090 -0.02590 0.00084 0.00125 0.03113 D13 -3.10886 -0.00071 -0.02190 0.00045 0.00155 -3.10731 D14 0.02090 -0.00042 -0.01026 0.00004 0.00021 0.02111 D15 -3.13580 -0.00028 6.28252 0.00003 0.00200 -3.13381 D16 -3.10938 -0.00039 -0.00754 0.00050 -0.00055 -3.10994 D17 0.01710 -0.00025 -0.00406 0.00050 0.00123 0.01834 D18 0.00574 -0.00023 -0.00545 0.00045 -0.00018 0.00556 D19 3.13539 0.00005 0.00147 0.00026 0.00089 3.13628 D20 -3.12066 -0.00037 -0.00895 0.00046 -0.00198 -3.12264 D21 0.00900 -0.00008 -0.00203 0.00026 -0.00091 0.00809 D22 -0.01466 0.00030 0.00546 -0.00029 0.00068 -0.01398 D23 3.12878 0.00026 0.00855 -0.00028 0.00145 3.13023 D24 3.13888 0.00002 -0.00146 -0.00010 -0.00039 3.13849 D25 -0.00087 -0.00002 0.00162 -0.00008 0.00038 -0.00048 D26 -0.00316 0.00028 0.01022 -0.00036 -0.00121 -0.00436 D27 3.13550 0.00009 -6.28319 0.00004 -0.00152 3.13398 D28 3.13660 0.00032 -6.28213 -0.00037 -0.00198 3.13462 D29 -0.00793 0.00012 0.00303 0.00003 -0.00229 -0.01021 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001720 0.001200 NO Predicted change in Energy=-1.039479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432398 -0.089724 0.496036 2 8 0 0.916692 0.362103 0.395370 3 6 0 1.699443 0.179597 1.515356 4 6 0 1.497982 0.915546 2.689422 5 6 0 2.378623 0.762945 3.761078 6 6 0 3.473171 -0.098727 3.662820 7 6 0 3.687319 -0.805914 2.478147 8 6 0 2.806467 -0.667297 1.405111 9 1 0 2.960216 -1.203494 0.473491 10 1 0 4.542203 -1.471288 2.387149 11 1 0 4.158319 -0.209845 4.498623 12 1 0 2.213579 1.331267 4.673149 13 1 0 0.664282 1.608662 2.758412 14 1 0 -0.476154 -1.165152 0.730132 15 1 0 -1.003219 0.463723 1.257966 16 1 0 -0.885103 0.087599 -0.483013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426297 0.000000 3 C 2.378297 1.378542 0.000000 4 C 3.089964 2.430406 1.400228 0.000000 5 C 4.391968 3.691328 2.417612 1.395443 0.000000 6 C 5.028127 4.174227 2.799138 2.424381 1.396484 7 C 4.627500 3.657676 2.418646 2.793073 2.412451 8 C 3.413246 2.377076 1.398171 2.422184 2.789126 9 H 3.570829 2.575497 2.141955 3.396882 3.874708 10 H 5.498334 4.524692 3.400989 3.880158 3.400082 11 H 6.091782 5.260413 3.885564 3.408387 2.158150 12 H 5.144772 4.573903 3.400343 2.149436 1.087245 13 H 3.034068 2.683578 2.158466 1.086382 2.158597 14 H 1.101481 2.093942 2.675472 3.473519 4.588457 15 H 1.101217 2.107239 2.729719 2.917057 4.218052 16 H 1.093126 2.023210 3.268307 4.053263 5.396324 6 7 8 9 10 6 C 0.000000 7 C 1.396217 0.000000 8 C 2.421779 1.395178 0.000000 9 H 3.414008 2.169192 1.085847 0.000000 10 H 2.157334 1.087120 2.150251 2.497295 0.000000 11 H 1.086435 2.158579 3.406843 4.315608 2.489363 12 H 2.156900 3.399630 3.876318 4.961815 4.301465 13 H 3.409250 3.879108 3.405931 4.289569 4.966105 14 H 5.033397 4.529803 3.388075 3.446153 5.293707 15 H 5.112508 5.010187 3.976753 4.370793 5.980889 16 H 6.018073 5.520316 4.214567 4.167530 6.334321 11 12 13 14 15 11 H 0.000000 12 H 2.487468 0.000000 13 H 4.306227 2.478605 0.000000 14 H 6.049171 5.386479 3.620575 0.000000 15 H 6.131641 4.771153 2.518489 1.791547 0.000000 16 H 7.095159 6.142846 3.901419 1.791186 1.785057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8984121 1.5318549 1.2305752 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3624497935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766481409 A.U. after 8 cycles Convg = 0.9671D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131283 0.000228772 0.001181548 2 8 -0.003353582 -0.001914331 0.000509051 3 6 0.006154053 0.004368828 -0.001062010 4 6 -0.002529262 -0.001755261 0.000003926 5 6 -0.000277150 -0.000009135 0.000242222 6 6 -0.000070452 0.000049615 -0.000235650 7 6 0.000172552 -0.000629979 0.000084239 8 6 -0.001405870 -0.001274278 0.000770837 9 1 0.000064864 0.000003292 0.000010616 10 1 0.000022656 0.000205419 -0.000019577 11 1 -0.000015995 0.000026541 -0.000046871 12 1 0.000088296 0.000011294 -0.000191947 13 1 -0.000272280 -0.000217468 -0.000506554 14 1 0.000144773 0.001936056 -0.000371599 15 1 0.001483969 -0.000850706 -0.000849395 16 1 -0.000075291 -0.000178659 0.000481165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154053 RMS 0.001423938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003079652 RMS 0.000862679 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 26 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.04D-05 DEPred=-1.04D-05 R=-9.98D-01 Trust test=-9.98D-01 RLast= 1.10D-02 DXMaxT set to 5.46D-02 ITU= -1 0 Eigenvalues --- 0.00311 0.01662 0.01787 0.01913 0.02243 Eigenvalues --- 0.02285 0.02467 0.02642 0.02707 0.02883 Eigenvalues --- 0.09891 0.10498 0.12508 0.13060 0.14099 Eigenvalues --- 0.14764 0.15783 0.15966 0.18634 0.19000 Eigenvalues --- 0.20128 0.20954 0.21975 0.23406 0.24615 Eigenvalues --- 0.32101 0.33343 0.34064 0.34436 0.35175 Eigenvalues --- 0.35303 0.35354 0.35513 0.35660 0.37746 Eigenvalues --- 0.40776 0.42401 0.46180 0.47257 0.48270 Eigenvalues --- 0.509601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.17127842D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.14231 0.85769 Iteration 1 RMS(Cart)= 0.04235523 RMS(Int)= 0.00146960 Iteration 2 RMS(Cart)= 0.00165982 RMS(Int)= 0.00015031 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00015030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015030 Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000638 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000663 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69531 -0.00167 -0.00347 0.00034 -0.00313 2.69218 R2 2.08150 -0.00197 -0.00431 -0.00083 -0.00514 2.07636 R3 2.08100 -0.00178 -0.00457 -0.00141 -0.00597 2.07503 R4 2.06571 -0.00043 -0.00090 -0.00023 -0.00113 2.06457 R5 2.60507 0.00022 -0.00044 0.00412 0.00368 2.60875 R6 2.64605 -0.00139 -0.00043 -0.00234 -0.00272 2.64333 R7 2.64216 -0.00036 -0.00010 -0.00254 -0.00260 2.63956 R8 2.63701 -0.00017 -0.00014 -0.00057 -0.00071 2.63629 R9 2.05296 0.00004 -0.00050 0.00029 -0.00020 2.05276 R10 2.63897 0.00032 -0.00060 0.00168 0.00103 2.64001 R11 2.05460 -0.00017 -0.00031 -0.00019 -0.00050 2.05409 R12 2.63847 0.00022 -0.00041 0.00038 -0.00007 2.63840 R13 2.05307 -0.00005 -0.00011 0.00005 -0.00006 2.05301 R14 2.63650 0.00003 -0.00016 0.00128 0.00112 2.63763 R15 2.05436 -0.00011 -0.00026 -0.00012 -0.00039 2.05397 R16 2.05195 0.00000 -0.00015 0.00010 -0.00005 2.05191 A1 1.94106 -0.00010 -0.00114 -0.00077 -0.00192 1.93915 A2 1.96051 -0.00098 -0.00023 -0.00343 -0.00366 1.95685 A3 1.85159 0.00076 0.00187 0.00210 0.00397 1.85556 A4 1.89975 0.00006 0.00001 -0.00097 -0.00097 1.89878 A5 1.90951 0.00000 0.00035 0.00003 0.00037 1.90989 A6 1.90022 0.00030 -0.00081 0.00328 0.00247 1.90269 A7 2.02394 -0.00236 0.00158 -0.01196 -0.01038 2.01357 A8 2.12933 -0.00308 0.00069 -0.01313 -0.01305 2.11628 A9 2.05523 0.00215 0.00000 0.01261 0.01206 2.06729 A10 2.09254 0.00114 -0.00063 0.00660 0.00558 2.09812 A11 2.08938 -0.00032 0.00044 -0.00197 -0.00147 2.08791 A12 2.09323 -0.00046 -0.00035 -0.00371 -0.00410 2.08913 A13 2.10053 0.00078 -0.00010 0.00561 0.00547 2.10599 A14 2.10375 -0.00022 0.00004 -0.00189 -0.00187 2.10188 A15 2.08435 0.00010 0.00013 0.00132 0.00146 2.08581 A16 2.09501 0.00013 -0.00019 0.00060 0.00043 2.09544 A17 2.08569 0.00028 -0.00021 0.00260 0.00232 2.08801 A18 2.09817 -0.00014 0.00008 -0.00103 -0.00091 2.09726 A19 2.09927 -0.00014 0.00012 -0.00153 -0.00138 2.09789 A20 2.10066 -0.00037 0.00011 -0.00095 -0.00086 2.09980 A21 2.09629 0.00015 -0.00009 0.00012 0.00004 2.09633 A22 2.08623 0.00022 -0.00002 0.00083 0.00082 2.08705 A23 2.09373 -0.00047 0.00026 -0.00349 -0.00315 2.09058 A24 2.07016 0.00029 -0.00017 0.00301 0.00279 2.07295 A25 2.11930 0.00018 -0.00009 0.00046 0.00033 2.11962 D1 -1.02121 0.00015 0.00083 -0.06477 -0.06395 -1.08516 D2 1.11297 -0.00055 -0.00016 -0.06906 -0.06921 1.04376 D3 -3.09599 -0.00025 -0.00009 -0.06565 -0.06575 3.12145 D4 -1.22173 0.00226 0.00000 0.00000 0.00000 -1.22173 D5 2.03851 0.00007 -0.00056 -0.05942 -0.05986 1.97865 D6 -3.05987 -0.00131 0.00003 -0.03245 -0.03206 -3.09193 D7 0.07122 -0.00135 -0.00062 -0.03971 -0.04001 0.03121 D8 -0.03940 0.00098 0.00065 0.02857 0.02924 -0.01015 D9 3.09169 0.00094 0.00000 0.02131 0.02129 3.11298 D10 3.05667 0.00091 -0.00043 0.02938 0.02941 3.08608 D11 -0.08176 0.00110 -0.00069 0.03603 0.03572 -0.04605 D12 0.03113 -0.00093 -0.00107 -0.02733 -0.02848 0.00265 D13 -3.10731 -0.00074 -0.00133 -0.02068 -0.02217 -3.12948 D14 0.02111 -0.00042 -0.00018 -0.01309 -0.01316 0.00795 D15 -3.13381 -0.00033 -0.00171 -0.00994 -0.01164 3.13774 D16 -3.10994 -0.00037 0.00048 -0.00574 -0.00507 -3.11501 D17 0.01834 -0.00028 -0.00106 -0.00259 -0.00355 0.01479 D18 0.00556 -0.00022 0.00016 -0.00393 -0.00380 0.00176 D19 3.13628 0.00003 -0.00076 0.00106 0.00025 3.13653 D20 -3.12264 -0.00031 0.00170 -0.00710 -0.00534 -3.12797 D21 0.00809 -0.00006 0.00078 -0.00211 -0.00129 0.00680 D22 -0.01398 0.00028 -0.00058 0.00527 0.00463 -0.00935 D23 3.13023 0.00023 -0.00125 0.00591 0.00468 3.13491 D24 3.13849 0.00003 0.00034 0.00027 0.00058 3.13907 D25 -0.00048 -0.00002 -0.00033 0.00092 0.00062 0.00014 D26 -0.00436 0.00032 0.00103 0.01044 0.01151 0.00715 D27 3.13398 0.00012 0.00130 0.00360 0.00504 3.13902 D28 3.13462 0.00036 0.00170 0.00980 0.01147 -3.13709 D29 -0.01021 0.00017 0.00196 0.00296 0.00499 -0.00522 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.149851 0.001800 NO RMS Displacement 0.042515 0.001200 NO Predicted change in Energy=-2.351906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416411 -0.100976 0.512429 2 8 0 0.916557 0.385517 0.385452 3 6 0 1.718943 0.208590 1.494788 4 6 0 1.502921 0.935611 2.670111 5 6 0 2.370394 0.773585 3.750596 6 6 0 3.455872 -0.101337 3.661465 7 6 0 3.672187 -0.815051 2.481152 8 6 0 2.803979 -0.665748 1.398514 9 1 0 2.956063 -1.209820 0.471225 10 1 0 4.517870 -1.493144 2.401166 11 1 0 4.131431 -0.220679 4.503875 12 1 0 2.202784 1.342210 4.661694 13 1 0 0.672082 1.633124 2.726440 14 1 0 -0.427231 -1.187742 0.673989 15 1 0 -0.957032 0.384425 1.335740 16 1 0 -0.918986 0.131435 -0.429385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424641 0.000000 3 C 2.370780 1.380490 0.000000 4 C 3.068214 2.422001 1.398788 0.000000 5 C 4.360833 3.686249 2.415011 1.395067 0.000000 6 C 4.991092 4.173417 2.794184 2.423234 1.397031 7 C 4.593735 3.664262 2.415764 2.793965 2.414522 8 C 3.387480 2.386171 1.396796 2.423646 2.791409 9 H 3.550326 2.590761 2.142437 3.398469 3.877006 10 H 5.463752 4.534526 3.398737 3.880863 3.401569 11 H 6.052176 5.259686 3.880589 3.407163 2.158064 12 H 5.114623 4.566824 3.398306 2.149775 1.086980 13 H 3.015587 2.663929 2.154572 1.086274 2.161473 14 H 1.098763 2.089058 2.688777 3.495514 4.597719 15 H 1.098056 2.100806 2.686458 2.852318 4.129738 16 H 1.092525 2.024287 3.266048 4.014873 5.357669 6 7 8 9 10 6 C 0.000000 7 C 1.396180 0.000000 8 C 2.421667 1.395772 0.000000 9 H 3.414114 2.169903 1.085822 0.000000 10 H 2.157155 1.086916 2.151120 2.498837 0.000000 11 H 1.086405 2.157682 3.406388 4.315340 2.487948 12 H 2.157432 3.401130 3.878359 4.963901 4.302190 13 H 3.410588 3.879995 3.404877 4.287761 4.966834 14 H 5.018345 4.495549 3.352333 3.389437 5.246946 15 H 5.011854 4.917355 3.905382 4.312925 5.885147 16 H 5.994049 5.517783 4.223409 4.198342 6.341190 11 12 13 14 15 11 H 0.000000 12 H 2.487409 0.000000 13 H 4.308474 2.484530 0.000000 14 H 6.031968 5.405500 3.657641 0.000000 15 H 6.024590 4.686551 2.479377 1.786145 0.000000 16 H 7.068787 6.093481 3.840026 1.788711 1.783569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8578506 1.5435084 1.2411692 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7694362714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766731416 A.U. after 12 cycles Convg = 0.2741D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200821 0.000430588 -0.000072154 2 8 -0.000165208 -0.000770887 0.000290510 3 6 0.000564644 0.000900688 -0.000574597 4 6 -0.000459098 -0.000310018 0.000214620 5 6 0.000067181 -0.000033899 0.000050856 6 6 -0.000041880 0.000029150 0.000050865 7 6 -0.000065479 -0.000092088 -0.000084065 8 6 -0.000003629 -0.000133881 0.000054783 9 1 0.000020497 0.000026138 -0.000028064 10 1 0.000000740 0.000001468 0.000021731 11 1 -0.000005848 0.000030530 0.000011978 12 1 0.000031673 -0.000032399 0.000020665 13 1 -0.000116725 -0.000064422 -0.000153610 14 1 -0.000094886 0.000041007 0.000055594 15 1 0.000153554 0.000088372 0.000145229 16 1 -0.000086358 -0.000110346 -0.000004342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900688 RMS 0.000247383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000883364 RMS 0.000189251 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 26 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-04 DEPred=-2.35D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.60D-01 DXNew= 9.1882D-02 4.7998D-01 Trust test= 1.06D+00 RLast= 1.60D-01 DXMaxT set to 9.19D-02 ITU= 1 -1 0 Eigenvalues --- 0.00325 0.01662 0.01788 0.01909 0.02248 Eigenvalues --- 0.02291 0.02389 0.02581 0.02704 0.02868 Eigenvalues --- 0.09877 0.10489 0.12455 0.13018 0.14085 Eigenvalues --- 0.14784 0.15782 0.15967 0.18354 0.18886 Eigenvalues --- 0.20142 0.21008 0.21983 0.23390 0.24351 Eigenvalues --- 0.32000 0.33315 0.34040 0.34437 0.35173 Eigenvalues --- 0.35296 0.35348 0.35510 0.35660 0.37759 Eigenvalues --- 0.40833 0.42419 0.46022 0.47248 0.48289 Eigenvalues --- 0.507591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.74170232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07019 -0.01319 -0.05699 Iteration 1 RMS(Cart)= 0.00597045 RMS(Int)= 0.00003014 Iteration 2 RMS(Cart)= 0.00003073 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001186 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69218 -0.00030 0.00001 -0.00035 -0.00034 2.69184 R2 2.07636 -0.00003 -0.00007 -0.00015 -0.00022 2.07614 R3 2.07503 0.00007 -0.00012 0.00041 0.00029 2.07532 R4 2.06457 0.00002 -0.00002 0.00010 0.00008 2.06466 R5 2.60875 -0.00038 0.00029 -0.00086 -0.00058 2.60817 R6 2.64333 -0.00007 -0.00016 0.00015 -0.00001 2.64332 R7 2.63956 0.00002 -0.00018 0.00010 -0.00007 2.63949 R8 2.63629 0.00008 -0.00004 0.00018 0.00014 2.63643 R9 2.05276 0.00004 0.00002 0.00009 0.00010 2.05286 R10 2.64001 -0.00002 0.00011 -0.00011 0.00000 2.64000 R11 2.05409 0.00000 -0.00001 -0.00001 -0.00002 2.05407 R12 2.63840 0.00012 0.00002 0.00019 0.00020 2.63860 R13 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R14 2.63763 -0.00003 0.00009 -0.00003 0.00006 2.63768 R15 2.05397 0.00000 -0.00001 0.00001 0.00000 2.05397 R16 2.05191 0.00001 0.00001 0.00002 0.00003 2.05193 A1 1.93915 0.00015 -0.00006 0.00091 0.00085 1.93999 A2 1.95685 -0.00039 -0.00024 -0.00237 -0.00262 1.95424 A3 1.85556 0.00026 0.00015 0.00176 0.00191 1.85748 A4 1.89878 -0.00003 -0.00007 -0.00052 -0.00059 1.89819 A5 1.90989 -0.00008 0.00000 -0.00019 -0.00019 1.90970 A6 1.90269 0.00010 0.00023 0.00049 0.00072 1.90341 A7 2.01357 -0.00052 -0.00083 -0.00130 -0.00213 2.01143 A8 2.11628 -0.00038 -0.00096 -0.00094 -0.00195 2.11433 A9 2.06729 0.00026 0.00085 0.00079 0.00160 2.06888 A10 2.09812 0.00014 0.00043 0.00020 0.00060 2.09872 A11 2.08791 -0.00005 -0.00013 0.00002 -0.00010 2.08781 A12 2.08913 -0.00017 -0.00026 -0.00130 -0.00157 2.08756 A13 2.10599 0.00022 0.00039 0.00132 0.00171 2.10770 A14 2.10188 -0.00004 -0.00013 -0.00020 -0.00034 2.10154 A15 2.08581 0.00007 0.00009 0.00041 0.00050 2.08631 A16 2.09544 -0.00003 0.00004 -0.00020 -0.00015 2.09528 A17 2.08801 0.00004 0.00018 0.00012 0.00029 2.08831 A18 2.09726 -0.00005 -0.00007 -0.00019 -0.00026 2.09700 A19 2.09789 0.00001 -0.00010 0.00007 -0.00003 2.09786 A20 2.09980 0.00000 -0.00007 0.00018 0.00011 2.09991 A21 2.09633 -0.00002 0.00001 -0.00018 -0.00017 2.09616 A22 2.08705 0.00002 0.00006 0.00000 0.00006 2.08711 A23 2.09058 -0.00009 -0.00024 -0.00032 -0.00055 2.09003 A24 2.07295 0.00004 0.00021 0.00025 0.00045 2.07340 A25 2.11962 0.00005 0.00003 0.00007 0.00009 2.11972 D1 -1.08516 0.00015 -0.00454 0.01887 0.01433 -1.07083 D2 1.04376 -0.00006 -0.00485 0.01717 0.01233 1.05609 D3 3.12145 0.00001 -0.00461 0.01755 0.01294 3.13439 D4 -1.22173 0.00088 0.00000 0.00000 0.00000 -1.22173 D5 1.97865 0.00052 -0.00416 -0.00096 -0.00511 1.97354 D6 -3.09193 -0.00023 -0.00225 -0.00201 -0.00423 -3.09616 D7 0.03121 -0.00020 -0.00277 0.00046 -0.00228 0.02893 D8 -0.01015 0.00014 0.00201 -0.00102 0.00100 -0.00916 D9 3.11298 0.00018 0.00149 0.00145 0.00295 3.11593 D10 3.08608 0.00021 0.00209 0.00201 0.00414 3.09022 D11 -0.04605 0.00023 0.00255 0.00209 0.00468 -0.04137 D12 0.00265 -0.00013 -0.00193 0.00110 -0.00083 0.00181 D13 -3.12948 -0.00011 -0.00147 0.00119 -0.00029 -3.12978 D14 0.00795 -0.00006 -0.00091 0.00047 -0.00043 0.00751 D15 3.13774 -0.00002 -0.00070 0.00097 0.00027 3.13801 D16 -3.11501 -0.00009 -0.00039 -0.00199 -0.00237 -3.11738 D17 0.01479 -0.00005 -0.00018 -0.00150 -0.00167 0.01312 D18 0.00176 -0.00003 -0.00028 -0.00002 -0.00030 0.00147 D19 3.13653 0.00001 0.00007 -0.00032 -0.00026 3.13628 D20 -3.12797 -0.00007 -0.00049 -0.00052 -0.00100 -3.12898 D21 0.00680 -0.00003 -0.00014 -0.00083 -0.00097 0.00583 D22 -0.00935 0.00004 0.00036 0.00010 0.00046 -0.00889 D23 3.13491 0.00004 0.00041 -0.00018 0.00023 3.13514 D24 3.13907 0.00000 0.00002 0.00041 0.00042 3.13949 D25 0.00014 0.00001 0.00007 0.00012 0.00019 0.00033 D26 0.00715 0.00004 0.00074 -0.00064 0.00010 0.00725 D27 3.13902 0.00002 0.00027 -0.00073 -0.00045 3.13857 D28 -3.13709 0.00004 0.00069 -0.00036 0.00033 -3.13676 D29 -0.00522 0.00002 0.00022 -0.00045 -0.00022 -0.00545 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.029186 0.001800 NO RMS Displacement 0.005972 0.001200 NO Predicted change in Energy=-4.448860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414189 -0.100819 0.515324 2 8 0 0.916643 0.389973 0.384554 3 6 0 1.721087 0.212231 1.491889 4 6 0 1.503185 0.937107 2.668183 5 6 0 2.368575 0.772395 3.750024 6 6 0 3.453262 -0.103508 3.660924 7 6 0 3.670818 -0.815693 2.479788 8 6 0 2.804869 -0.663611 1.395691 9 1 0 2.958186 -1.206114 0.467670 10 1 0 4.515915 -1.494580 2.400379 11 1 0 4.127355 -0.224813 4.504230 12 1 0 2.199895 1.338884 4.662240 13 1 0 0.671070 1.633284 2.723262 14 1 0 -0.421401 -1.185556 0.689433 15 1 0 -0.955191 0.391905 1.334231 16 1 0 -0.918655 0.118913 -0.428573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424463 0.000000 3 C 2.368773 1.380186 0.000000 4 C 3.064052 2.420402 1.398783 0.000000 5 C 4.355407 3.685206 2.414995 1.395139 0.000000 6 C 4.985177 4.172835 2.793713 2.423059 1.397029 7 C 4.588839 3.664575 2.415372 2.794000 2.414821 8 C 3.384393 2.387013 1.396759 2.424028 2.792015 9 H 3.549206 2.592739 2.142695 3.398924 3.877627 10 H 5.459115 4.535400 3.398474 3.880898 3.401733 11 H 6.045856 5.259121 3.880120 3.406963 2.157906 12 H 5.109120 4.565717 3.398490 2.150139 1.086969 13 H 3.009966 2.660016 2.153650 1.086329 2.162613 14 H 1.098645 2.089403 2.681044 3.482123 4.580912 15 H 1.098212 2.098965 2.686932 2.849611 4.126530 16 H 1.092570 2.025579 3.265750 4.015551 5.356641 6 7 8 9 10 6 C 0.000000 7 C 1.396288 0.000000 8 C 2.421860 1.395801 0.000000 9 H 3.414339 2.169998 1.085836 0.000000 10 H 2.157148 1.086915 2.151183 2.499019 0.000000 11 H 1.086408 2.157761 3.406541 4.315521 2.487866 12 H 2.157327 3.401311 3.878959 4.964518 4.302149 13 H 3.411195 3.880110 3.404595 4.287281 4.966953 14 H 5.001359 4.482011 3.343657 3.386917 5.234493 15 H 5.009330 4.916355 3.905885 4.314987 5.884599 16 H 5.990586 5.513195 4.219587 4.193906 6.335684 11 12 13 14 15 11 H 0.000000 12 H 2.487010 0.000000 13 H 4.309325 2.486688 0.000000 14 H 6.013890 5.387689 3.643599 0.000000 15 H 6.021753 4.682626 2.472884 1.785799 0.000000 16 H 7.064907 6.093445 3.841173 1.788531 1.784191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8516796 1.5455760 1.2428494 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8383705241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766735284 A.U. after 10 cycles Convg = 0.7721D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014762 0.000593247 0.000272042 2 8 0.000009616 -0.000957451 -0.000280804 3 6 0.000327175 0.000833231 -0.000197586 4 6 -0.000319746 -0.000414344 0.000243059 5 6 -0.000002545 0.000018715 -0.000024836 6 6 -0.000011715 -0.000002871 -0.000000770 7 6 -0.000021533 0.000001255 -0.000040243 8 6 0.000045950 -0.000006120 0.000020777 9 1 -0.000018350 0.000002130 -0.000006773 10 1 -0.000002678 -0.000003280 0.000017180 11 1 -0.000008433 0.000001257 0.000009758 12 1 0.000018233 -0.000008360 0.000012144 13 1 0.000016013 0.000000953 -0.000017528 14 1 -0.000009177 -0.000036012 -0.000005783 15 1 -0.000047862 -0.000036062 -0.000009349 16 1 0.000039814 0.000013711 0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957451 RMS 0.000233179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000739008 RMS 0.000118707 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 26 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.87D-06 DEPred=-4.45D-06 R= 8.69D-01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 1.5453D-01 7.7401D-02 Trust test= 8.69D-01 RLast= 2.58D-02 DXMaxT set to 9.19D-02 ITU= 1 1 -1 0 Eigenvalues --- 0.00357 0.01658 0.01788 0.01907 0.02249 Eigenvalues --- 0.02292 0.02375 0.02583 0.02713 0.02869 Eigenvalues --- 0.09930 0.10466 0.12480 0.12987 0.14076 Eigenvalues --- 0.14693 0.15787 0.15963 0.18748 0.19284 Eigenvalues --- 0.20378 0.21023 0.22057 0.23282 0.24564 Eigenvalues --- 0.31628 0.33459 0.33988 0.34436 0.35171 Eigenvalues --- 0.35278 0.35350 0.35512 0.35661 0.37820 Eigenvalues --- 0.40596 0.42430 0.45518 0.47225 0.48291 Eigenvalues --- 0.500121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.57116764D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84814 0.16429 -0.00327 -0.00916 Iteration 1 RMS(Cart)= 0.00148407 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69184 -0.00012 0.00005 -0.00037 -0.00032 2.69152 R2 2.07614 0.00004 0.00002 0.00013 0.00015 2.07629 R3 2.07532 0.00000 -0.00007 0.00004 -0.00003 2.07529 R4 2.06466 -0.00002 -0.00002 -0.00002 -0.00004 2.06462 R5 2.60817 -0.00003 0.00014 -0.00015 -0.00001 2.60816 R6 2.64332 0.00002 -0.00003 0.00005 0.00002 2.64334 R7 2.63949 0.00000 -0.00002 0.00009 0.00007 2.63956 R8 2.63643 -0.00001 -0.00003 0.00003 0.00001 2.63644 R9 2.05286 -0.00001 -0.00001 -0.00002 -0.00003 2.05284 R10 2.64000 -0.00002 0.00002 -0.00007 -0.00006 2.63995 R11 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R12 2.63860 0.00000 -0.00003 0.00006 0.00003 2.63863 R13 2.05301 0.00000 0.00000 0.00000 0.00000 2.05302 R14 2.63768 -0.00003 0.00001 -0.00010 -0.00009 2.63759 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05193 0.00000 0.00000 0.00001 0.00001 2.05194 A1 1.93999 0.00000 -0.00014 0.00013 -0.00001 1.93998 A2 1.95424 0.00011 0.00035 0.00023 0.00058 1.95482 A3 1.85748 -0.00007 -0.00026 0.00001 -0.00025 1.85723 A4 1.89819 -0.00003 0.00008 -0.00023 -0.00016 1.89803 A5 1.90970 0.00000 0.00003 -0.00020 -0.00017 1.90953 A6 1.90341 -0.00001 -0.00007 0.00005 -0.00002 1.90340 A7 2.01143 -0.00009 0.00018 -0.00041 -0.00023 2.01120 A8 2.11433 0.00007 0.00013 0.00016 0.00028 2.11460 A9 2.06888 -0.00006 -0.00009 -0.00013 -0.00023 2.06865 A10 2.09872 0.00000 -0.00002 -0.00004 -0.00006 2.09866 A11 2.08781 0.00000 -0.00001 0.00001 0.00000 2.08781 A12 2.08756 -0.00001 0.00019 -0.00021 -0.00002 2.08753 A13 2.10770 0.00001 -0.00019 0.00021 0.00002 2.10772 A14 2.10154 0.00000 0.00003 -0.00001 0.00001 2.10155 A15 2.08631 0.00003 -0.00006 0.00017 0.00011 2.08642 A16 2.09528 -0.00002 0.00003 -0.00015 -0.00012 2.09517 A17 2.08831 0.00001 -0.00001 0.00003 0.00002 2.08833 A18 2.09700 -0.00002 0.00003 -0.00010 -0.00007 2.09693 A19 2.09786 0.00001 -0.00001 0.00006 0.00005 2.09791 A20 2.09991 0.00000 -0.00003 0.00000 -0.00003 2.09988 A21 2.09616 -0.00001 0.00003 -0.00011 -0.00008 2.09608 A22 2.08711 0.00001 0.00000 0.00011 0.00011 2.08723 A23 2.09003 0.00000 0.00004 0.00001 0.00006 2.09008 A24 2.07340 -0.00002 -0.00003 -0.00014 -0.00018 2.07322 A25 2.11972 0.00002 -0.00001 0.00013 0.00012 2.11984 D1 -1.07083 -0.00004 -0.00298 -0.00118 -0.00416 -1.07499 D2 1.05609 0.00000 -0.00273 -0.00122 -0.00395 1.05214 D3 3.13439 0.00000 -0.00278 -0.00102 -0.00380 3.13058 D4 -1.22173 0.00074 0.00000 0.00000 0.00000 -1.22173 D5 1.97354 0.00052 0.00004 0.00018 0.00022 1.97376 D6 -3.09616 -0.00011 0.00024 0.00002 0.00027 -3.09589 D7 0.02893 -0.00014 -0.00014 0.00004 -0.00010 0.02883 D8 -0.00916 0.00011 0.00021 -0.00016 0.00004 -0.00912 D9 3.11593 0.00008 -0.00018 -0.00014 -0.00033 3.11560 D10 3.09022 0.00012 -0.00026 0.00013 -0.00012 3.09010 D11 -0.04137 0.00013 -0.00026 0.00009 -0.00017 -0.04154 D12 0.00181 -0.00010 -0.00022 0.00031 0.00009 0.00190 D13 -3.12978 -0.00009 -0.00022 0.00026 0.00004 -3.12974 D14 0.00751 -0.00005 -0.00010 -0.00011 -0.00020 0.00731 D15 3.13801 -0.00003 -0.00017 0.00014 -0.00003 3.13798 D16 -3.11738 -0.00002 0.00029 -0.00012 0.00017 -3.11721 D17 0.01312 -0.00001 0.00022 0.00012 0.00034 0.01346 D18 0.00147 -0.00001 0.00000 0.00024 0.00023 0.00170 D19 3.13628 0.00001 0.00005 0.00010 0.00015 3.13642 D20 -3.12898 -0.00003 0.00007 -0.00001 0.00006 -3.12892 D21 0.00583 -0.00001 0.00012 -0.00015 -0.00003 0.00581 D22 -0.00889 0.00002 -0.00001 -0.00009 -0.00010 -0.00899 D23 3.13514 0.00003 0.00004 -0.00013 -0.00009 3.13505 D24 3.13949 -0.00001 -0.00006 0.00004 -0.00002 3.13947 D25 0.00033 0.00001 -0.00002 0.00001 -0.00001 0.00033 D26 0.00725 0.00004 0.00012 -0.00018 -0.00006 0.00719 D27 3.13857 0.00003 0.00012 -0.00013 -0.00001 3.13856 D28 -3.13676 0.00002 0.00007 -0.00015 -0.00007 -3.13683 D29 -0.00545 0.00001 0.00007 -0.00010 -0.00002 -0.00547 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006941 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-2.111993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413963 -0.101028 0.515316 2 8 0 0.916761 0.389508 0.384348 3 6 0 1.720922 0.212086 1.491931 4 6 0 1.503186 0.937322 2.668046 5 6 0 2.368697 0.772888 3.749838 6 6 0 3.453176 -0.103249 3.660971 7 6 0 3.670624 -0.815789 2.480012 8 6 0 2.804675 -0.663873 1.395953 9 1 0 2.957780 -1.206571 0.468006 10 1 0 4.515654 -1.494787 2.400855 11 1 0 4.127235 -0.224382 4.504331 12 1 0 2.200257 1.339623 4.661950 13 1 0 0.671319 1.633790 2.722874 14 1 0 -0.421446 -1.186426 0.685760 15 1 0 -0.954147 0.388957 1.336384 16 1 0 -0.919309 0.121933 -0.427327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424291 0.000000 3 C 2.368449 1.380178 0.000000 4 C 3.063965 2.420593 1.398793 0.000000 5 C 4.355348 3.685324 2.415006 1.395141 0.000000 6 C 4.984969 4.172825 2.793721 2.423045 1.397000 7 C 4.588547 3.664465 2.415402 2.794018 2.414822 8 C 3.384072 2.386875 1.396795 2.424029 2.791976 9 H 3.548677 2.592339 2.142621 3.398866 3.877589 10 H 5.458841 4.535295 3.398542 3.880915 3.401695 11 H 6.045655 5.259112 3.880129 3.406924 2.157838 12 H 5.109226 4.565956 3.398547 2.150211 1.086973 13 H 3.010107 2.660297 2.153632 1.086314 2.162614 14 H 1.098725 2.089310 2.682441 3.484820 4.583926 15 H 1.098198 2.099208 2.685419 2.848248 4.124736 16 H 1.092549 2.025233 3.265349 4.014309 5.355692 6 7 8 9 10 6 C 0.000000 7 C 1.396303 0.000000 8 C 2.421810 1.395754 0.000000 9 H 3.414347 2.170029 1.085840 0.000000 10 H 2.157111 1.086913 2.151208 2.499190 0.000000 11 H 1.086409 2.157805 3.406513 4.315581 2.487852 12 H 2.157231 3.401269 3.878924 4.964485 4.302033 13 H 3.411167 3.880109 3.404583 4.287188 4.966951 14 H 5.003784 4.483497 3.344442 3.386294 5.235609 15 H 5.007042 4.914041 3.903939 4.313115 5.882203 16 H 5.990286 5.513568 4.220178 4.195040 6.336500 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 4.309263 2.486805 0.000000 14 H 6.016437 5.391135 3.646586 0.000000 15 H 6.019345 4.681177 2.472671 1.785753 0.000000 16 H 7.064616 6.092225 3.839216 1.788473 1.784151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8517987 1.5456476 1.2428922 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8437193091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766735493 A.U. after 7 cycles Convg = 0.4861D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120790 0.000481712 0.000181328 2 8 0.000031488 -0.000878792 -0.000169455 3 6 0.000440486 0.000797390 -0.000200038 4 6 -0.000324732 -0.000394737 0.000202339 5 6 -0.000017803 0.000004210 -0.000011611 6 6 0.000003908 -0.000006375 -0.000006312 7 6 -0.000003601 -0.000002060 -0.000002839 8 6 0.000007288 0.000002554 0.000002021 9 1 -0.000006061 -0.000001990 -0.000000736 10 1 -0.000004384 -0.000006114 0.000007950 11 1 -0.000003722 -0.000002115 0.000004324 12 1 0.000007519 -0.000000926 0.000001829 13 1 0.000000800 0.000003201 -0.000010108 14 1 -0.000004411 -0.000001163 0.000003049 15 1 -0.000007918 0.000001712 -0.000001759 16 1 0.000001933 0.000003491 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878792 RMS 0.000216733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000743607 RMS 0.000115757 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 26 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.09D-07 DEPred=-2.11D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.99D-03 DXMaxT set to 9.19D-02 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00395 0.01657 0.01789 0.01909 0.02247 Eigenvalues --- 0.02289 0.02409 0.02589 0.02710 0.02871 Eigenvalues --- 0.09923 0.10459 0.12494 0.12923 0.13958 Eigenvalues --- 0.14147 0.15783 0.15959 0.18663 0.19037 Eigenvalues --- 0.20275 0.21022 0.21985 0.23492 0.24634 Eigenvalues --- 0.31571 0.33296 0.34005 0.34446 0.35172 Eigenvalues --- 0.35272 0.35350 0.35518 0.35677 0.37722 Eigenvalues --- 0.39833 0.42434 0.45294 0.47099 0.48189 Eigenvalues --- 0.497971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.32581847D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09718 -0.07507 -0.02635 0.00023 0.00401 Iteration 1 RMS(Cart)= 0.00015978 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69152 -0.00002 -0.00004 -0.00003 -0.00007 2.69145 R2 2.07629 0.00001 0.00001 0.00001 0.00002 2.07631 R3 2.07529 0.00000 0.00001 0.00001 0.00001 2.07531 R4 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R5 2.60816 -0.00001 -0.00003 0.00002 -0.00001 2.60815 R6 2.64334 0.00000 0.00001 0.00000 0.00001 2.64335 R7 2.63956 -0.00001 0.00002 -0.00003 -0.00001 2.63955 R8 2.63644 -0.00001 0.00001 -0.00004 -0.00004 2.63640 R9 2.05284 0.00000 0.00000 0.00001 0.00000 2.05284 R10 2.63995 0.00001 -0.00001 0.00003 0.00001 2.63996 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 2.63863 0.00000 0.00001 -0.00002 -0.00001 2.63862 R13 2.05302 0.00000 0.00000 0.00000 0.00000 2.05302 R14 2.63759 0.00000 -0.00001 0.00001 0.00000 2.63759 R15 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R16 2.05194 0.00000 0.00000 0.00000 0.00000 2.05194 A1 1.93998 0.00000 0.00002 0.00000 0.00002 1.94001 A2 1.95482 0.00001 0.00001 0.00008 0.00009 1.95491 A3 1.85723 0.00000 0.00001 0.00000 0.00001 1.85723 A4 1.89803 -0.00001 -0.00002 -0.00003 -0.00005 1.89798 A5 1.90953 0.00000 -0.00002 -0.00001 -0.00003 1.90950 A6 1.90340 0.00000 0.00000 -0.00004 -0.00004 1.90335 A7 2.01120 0.00000 -0.00002 0.00003 0.00001 2.01121 A8 2.11460 0.00000 0.00004 -0.00004 0.00001 2.11461 A9 2.06865 0.00000 -0.00004 0.00000 -0.00003 2.06862 A10 2.09866 0.00001 -0.00002 0.00003 0.00002 2.09868 A11 2.08781 -0.00001 0.00001 -0.00001 -0.00001 2.08780 A12 2.08753 -0.00001 -0.00002 -0.00004 -0.00006 2.08747 A13 2.10772 0.00001 0.00002 0.00005 0.00007 2.10779 A14 2.10155 0.00000 0.00000 -0.00001 -0.00001 2.10154 A15 2.08642 0.00001 0.00002 0.00005 0.00006 2.08648 A16 2.09517 -0.00001 -0.00002 -0.00004 -0.00006 2.09511 A17 2.08833 0.00001 0.00000 0.00002 0.00002 2.08834 A18 2.09693 -0.00001 -0.00001 -0.00003 -0.00004 2.09689 A19 2.09791 0.00000 0.00001 0.00001 0.00002 2.09793 A20 2.09988 0.00000 0.00000 -0.00002 -0.00001 2.09986 A21 2.09608 0.00000 -0.00001 -0.00001 -0.00002 2.09606 A22 2.08723 0.00001 0.00001 0.00003 0.00004 2.08726 A23 2.09008 -0.00001 0.00001 -0.00001 -0.00001 2.09008 A24 2.07322 0.00000 -0.00002 -0.00002 -0.00004 2.07319 A25 2.11984 0.00001 0.00001 0.00003 0.00004 2.11988 D1 -1.07499 0.00000 0.00019 0.00015 0.00034 -1.07465 D2 1.05214 0.00000 0.00018 0.00017 0.00035 1.05250 D3 3.13058 0.00000 0.00019 0.00016 0.00036 3.13094 D4 -1.22173 0.00074 0.00000 0.00000 0.00000 -1.22173 D5 1.97376 0.00052 0.00016 0.00000 0.00016 1.97392 D6 -3.09589 -0.00012 0.00007 -0.00004 0.00003 -3.09586 D7 0.02883 -0.00014 0.00011 -0.00006 0.00004 0.02887 D8 -0.00912 0.00010 -0.00009 -0.00004 -0.00013 -0.00925 D9 3.11560 0.00009 -0.00006 -0.00006 -0.00012 3.11548 D10 3.09010 0.00012 -0.00005 0.00003 -0.00002 3.09008 D11 -0.04154 0.00013 -0.00007 -0.00001 -0.00008 -0.04161 D12 0.00190 -0.00010 0.00011 0.00003 0.00013 0.00204 D13 -3.12974 -0.00009 0.00009 -0.00001 0.00008 -3.12966 D14 0.00731 -0.00004 0.00003 0.00003 0.00006 0.00737 D15 3.13798 -0.00003 0.00004 -0.00003 0.00002 3.13800 D16 -3.11721 -0.00003 -0.00001 0.00006 0.00005 -3.11716 D17 0.01346 -0.00001 0.00001 0.00000 0.00001 0.01347 D18 0.00170 -0.00002 0.00003 -0.00002 0.00001 0.00171 D19 3.13642 0.00001 0.00000 0.00002 0.00003 3.13645 D20 -3.12892 -0.00003 0.00001 0.00004 0.00005 -3.12887 D21 0.00581 -0.00001 -0.00001 0.00008 0.00006 0.00587 D22 -0.00899 0.00002 -0.00002 0.00001 -0.00001 -0.00900 D23 3.13505 0.00004 -0.00003 0.00005 0.00002 3.13508 D24 3.13947 -0.00001 0.00001 -0.00003 -0.00002 3.13945 D25 0.00033 0.00001 0.00000 0.00001 0.00001 0.00034 D26 0.00719 0.00004 -0.00005 -0.00001 -0.00006 0.00713 D27 3.13856 0.00003 -0.00003 0.00002 -0.00001 3.13855 D28 -3.13683 0.00003 -0.00004 -0.00005 -0.00010 -3.13693 D29 -0.00547 0.00001 -0.00002 -0.00002 -0.00004 -0.00551 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-6.542028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3802 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3968 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.397 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.1529 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.0029 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.4114 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.7493 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4081 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.0565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2335 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.1578 -DE/DX = 0.0 ! ! A9 A(2,3,8) 118.5251 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2446 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6227 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.6068 -DE/DX = 0.0 ! ! A13 A(5,4,13) 120.7634 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.41 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5429 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0441 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6523 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1452 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2013 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3141 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0966 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5892 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.7529 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.787 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4576 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.5923 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 60.2832 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.3692 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -70.0 -DE/DX = 0.0007 ! ! D5 D(1,2,3,8) 113.0882 -DE/DX = 0.0005 ! ! D6 D(2,3,4,5) -177.3814 -DE/DX = -0.0001 ! ! D7 D(2,3,4,13) 1.6517 -DE/DX = -0.0001 ! ! D8 D(8,3,4,5) -0.5223 -DE/DX = 0.0001 ! ! D9 D(8,3,4,13) 178.5108 -DE/DX = 0.0001 ! ! D10 D(2,3,8,7) 177.05 -DE/DX = 0.0001 ! ! D11 D(2,3,8,9) -2.3798 -DE/DX = 0.0001 ! ! D12 D(4,3,8,7) 0.1091 -DE/DX = -0.0001 ! ! D13 D(4,3,8,9) -179.3207 -DE/DX = -0.0001 ! ! D14 D(3,4,5,6) 0.4188 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.7931 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -178.6029 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.7714 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0973 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.7039 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2739 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.3327 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.515 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6252 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8786 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0188 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.4121 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.8263 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.7274 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.3133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04398409 RMS(Int)= 0.01339342 Iteration 2 RMS(Cart)= 0.00145183 RMS(Int)= 0.01334748 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.01334748 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01334748 Iteration 1 RMS(Cart)= 0.01817613 RMS(Int)= 0.00546520 Iteration 2 RMS(Cart)= 0.00747028 RMS(Int)= 0.00608912 Iteration 3 RMS(Cart)= 0.00306000 RMS(Int)= 0.00664783 Iteration 4 RMS(Cart)= 0.00125229 RMS(Int)= 0.00691392 Iteration 5 RMS(Cart)= 0.00051233 RMS(Int)= 0.00702817 Iteration 6 RMS(Cart)= 0.00020958 RMS(Int)= 0.00707575 Iteration 7 RMS(Cart)= 0.00008573 RMS(Int)= 0.00709535 Iteration 8 RMS(Cart)= 0.00003507 RMS(Int)= 0.00710339 Iteration 9 RMS(Cart)= 0.00001434 RMS(Int)= 0.00710668 Iteration 10 RMS(Cart)= 0.00000587 RMS(Int)= 0.00710803 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00710858 Iteration 12 RMS(Cart)= 0.00000098 RMS(Int)= 0.00710881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401793 -0.141020 0.479528 2 8 0 0.889971 0.457320 0.423339 3 6 0 1.687832 0.238622 1.528138 4 6 0 1.524699 0.987488 2.698969 5 6 0 2.404662 0.804152 3.765974 6 6 0 3.458825 -0.106317 3.664739 7 6 0 3.634328 -0.829583 2.483844 8 6 0 2.753135 -0.658460 1.415030 9 1 0 2.878282 -1.205617 0.485479 10 1 0 4.460270 -1.530110 2.391503 11 1 0 4.145414 -0.241180 4.495841 12 1 0 2.273234 1.385423 4.675080 13 1 0 0.720578 1.715250 2.761890 14 1 0 -0.329505 -1.235584 0.550715 15 1 0 -0.990900 0.230006 1.329566 16 1 0 -0.907612 0.129610 -0.450386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424718 0.000000 3 C 2.368595 1.380214 0.000000 4 C 3.148146 2.421249 1.399378 0.000000 5 C 4.423829 3.686162 2.416936 1.395151 0.000000 6 C 5.005112 4.174131 2.796509 2.422800 1.396589 7 C 4.558692 3.665146 2.417288 2.792589 2.413508 8 C 3.331138 2.387425 1.397290 2.422127 2.790628 9 H 3.448520 2.592798 2.142460 3.397268 3.876227 10 H 5.406004 4.535481 3.400033 3.879486 3.400511 11 H 6.067775 5.260331 3.882935 3.406834 2.157694 12 H 5.204657 4.566409 3.400161 2.150272 1.087025 13 H 3.148751 2.660809 2.153638 1.086374 2.162041 14 H 1.099256 2.090280 2.682962 3.604874 4.687652 15 H 1.098760 2.100142 2.686096 2.962648 4.218479 16 H 1.092626 2.025363 3.265389 4.070691 5.404059 6 7 8 9 10 6 C 0.000000 7 C 1.395861 0.000000 8 C 2.421580 1.395761 0.000000 9 H 3.413676 2.169440 1.085867 0.000000 10 H 2.156667 1.086944 2.151182 2.498181 0.000000 11 H 1.086427 2.157674 3.406459 4.314947 2.487713 12 H 2.156780 3.400049 3.877587 4.963096 4.300951 13 H 3.410460 3.878585 3.402914 4.285930 4.965365 14 H 5.032280 4.428747 3.253119 3.208590 5.139766 15 H 5.036486 4.883423 3.848957 4.212370 5.825888 16 H 6.004639 5.491719 4.183527 4.122095 6.296440 11 12 13 14 15 11 H 0.000000 12 H 2.486568 0.000000 13 H 4.308562 2.485924 0.000000 14 H 6.047955 5.536633 3.833979 0.000000 15 H 6.052192 4.814770 2.680794 1.786619 0.000000 16 H 7.080658 6.161594 3.934968 1.788900 1.784726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8661822 1.5343528 1.2407661 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5717445807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766369989 A.U. after 12 cycles Convg = 0.7549D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079982 -0.000071035 0.000203104 2 8 -0.002174101 -0.000446752 0.000684252 3 6 0.005568890 0.003530614 -0.001117522 4 6 -0.002437995 -0.001195103 -0.000200508 5 6 -0.000055786 0.000049989 0.000215890 6 6 0.000046178 0.000208903 -0.000038236 7 6 -0.000044060 -0.000768431 -0.000226419 8 6 -0.001123850 -0.001409459 0.000807670 9 1 0.000185965 -0.000010766 -0.000078784 10 1 0.000062835 0.000062843 -0.000023122 11 1 0.000007773 -0.000006932 -0.000008652 12 1 -0.000023164 0.000023128 -0.000077383 13 1 -0.000313147 -0.000178104 -0.000350364 14 1 -0.000200824 0.000228673 0.000012868 15 1 0.000442802 0.000128015 0.000210185 16 1 -0.000021498 -0.000145584 -0.000012978 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568890 RMS 0.001144840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002691603 RMS 0.000652489 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 27 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00395 0.01658 0.01789 0.01910 0.02247 Eigenvalues --- 0.02290 0.02410 0.02589 0.02710 0.02871 Eigenvalues --- 0.09922 0.10459 0.12494 0.12923 0.13958 Eigenvalues --- 0.14145 0.15783 0.15958 0.18659 0.19022 Eigenvalues --- 0.20261 0.21000 0.21984 0.23497 0.24587 Eigenvalues --- 0.31557 0.33294 0.34003 0.34445 0.35172 Eigenvalues --- 0.35272 0.35350 0.35518 0.35677 0.37722 Eigenvalues --- 0.39837 0.42424 0.45281 0.47098 0.48184 Eigenvalues --- 0.497921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-8.43106725D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.00908 0.99092 Iteration 1 RMS(Cart)= 0.07407967 RMS(Int)= 0.00813205 Iteration 2 RMS(Cart)= 0.00375669 RMS(Int)= 0.00755759 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00755759 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00755759 Iteration 1 RMS(Cart)= 0.04425364 RMS(Int)= 0.01347207 Iteration 2 RMS(Cart)= 0.01846279 RMS(Int)= 0.01500036 Iteration 3 RMS(Cart)= 0.00759052 RMS(Int)= 0.01637883 Iteration 4 RMS(Cart)= 0.00311011 RMS(Int)= 0.01703627 Iteration 5 RMS(Cart)= 0.00127313 RMS(Int)= 0.01731872 Iteration 6 RMS(Cart)= 0.00052100 RMS(Int)= 0.01743640 Iteration 7 RMS(Cart)= 0.00021318 RMS(Int)= 0.01748489 Iteration 8 RMS(Cart)= 0.00008723 RMS(Int)= 0.01750478 Iteration 9 RMS(Cart)= 0.00003569 RMS(Int)= 0.01751294 Iteration 10 RMS(Cart)= 0.00001460 RMS(Int)= 0.01751627 Iteration 11 RMS(Cart)= 0.00000597 RMS(Int)= 0.01751764 Iteration 12 RMS(Cart)= 0.00000244 RMS(Int)= 0.01751820 Iteration 13 RMS(Cart)= 0.00000100 RMS(Int)= 0.01751842 Iteration 14 RMS(Cart)= 0.00000041 RMS(Int)= 0.01751852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69233 -0.00031 -0.00048 -0.00039 0.00435 2.69667 R2 2.07729 -0.00024 -0.00114 0.00016 0.00502 2.08232 R3 2.07636 -0.00003 -0.00103 -0.00002 0.00534 2.08169 R4 2.06476 -0.00002 -0.00011 -0.00004 0.00080 2.06557 R5 2.60823 0.00015 -0.00005 -0.00001 0.00047 2.60870 R6 2.64444 -0.00115 -0.00111 0.00002 0.00062 2.64506 R7 2.64050 0.00008 -0.00099 0.00005 0.00007 2.64057 R8 2.63645 0.00006 -0.00002 -0.00003 0.00023 2.63669 R9 2.05295 0.00009 -0.00008 -0.00002 0.00057 2.05352 R10 2.63917 0.00045 0.00082 -0.00004 0.00075 2.63993 R11 2.05418 -0.00005 -0.00010 0.00001 0.00046 2.05464 R12 2.63779 0.00050 0.00080 0.00002 0.00057 2.63836 R13 2.05305 0.00000 -0.00004 0.00001 0.00015 2.05320 R14 2.63761 -0.00013 0.00008 -0.00009 0.00015 2.63775 R15 2.05403 0.00001 -0.00005 -0.00001 0.00031 2.05434 R16 2.05199 0.00009 -0.00006 0.00001 0.00023 2.05222 A1 1.94025 0.00035 -0.00026 0.00003 0.00125 1.94150 A2 1.95500 -0.00082 -0.00076 0.00062 0.00039 1.95539 A3 1.85683 0.00028 0.00064 -0.00022 -0.00207 1.85477 A4 1.89800 0.00002 0.00019 -0.00021 0.00006 1.89806 A5 1.90942 -0.00010 0.00027 -0.00019 -0.00039 1.90903 A6 1.90348 0.00029 -0.00007 -0.00004 0.00070 1.90418 A7 2.01088 -0.00169 0.00055 -0.00032 -0.00187 2.00901 A8 2.11477 -0.00269 -0.00044 0.00018 -0.00072 2.11405 A9 2.06878 0.00177 0.00010 -0.00014 0.00018 2.06897 A10 2.09460 0.00110 0.00409 -0.00003 0.00100 2.09560 A11 2.08983 -0.00042 -0.00200 0.00000 -0.00050 2.08932 A12 2.08661 -0.00027 0.00094 -0.00013 0.00030 2.08690 A13 2.10667 0.00068 0.00102 0.00013 0.00002 2.10670 A14 2.10170 -0.00015 -0.00016 -0.00001 -0.00012 2.10158 A15 2.08643 0.00001 -0.00012 0.00018 0.00024 2.08667 A16 2.09496 0.00014 0.00032 -0.00017 -0.00047 2.09450 A17 2.08751 0.00026 0.00079 0.00005 0.00034 2.08785 A18 2.09728 -0.00011 -0.00027 -0.00011 -0.00023 2.09705 A19 2.09832 -0.00014 -0.00046 0.00006 -0.00021 2.09812 A20 2.10009 -0.00035 -0.00018 -0.00005 -0.00008 2.10001 A21 2.09596 0.00016 0.00020 -0.00010 -0.00028 2.09569 A22 2.08713 0.00019 -0.00002 0.00015 0.00021 2.08735 A23 2.09216 -0.00041 -0.00211 0.00004 -0.00037 2.09178 A24 2.07221 0.00033 0.00118 -0.00019 0.00021 2.07242 A25 2.11880 0.00008 0.00091 0.00015 0.00005 2.11885 D1 -1.07486 0.00015 0.00400 -0.00382 -0.00111 -1.07597 D2 1.05254 -0.00015 0.00352 -0.00364 0.00015 1.05269 D3 3.13094 -0.00009 0.00342 -0.00347 -0.00007 3.13086 D4 -1.39626 0.00165 0.17295 0.00000 0.00000 -1.39626 D5 1.85299 -0.00032 0.11945 -0.00019 -0.00507 1.84793 D6 -3.06680 -0.00114 -0.02909 0.00000 0.00613 -3.06067 D7 0.06120 -0.00116 -0.03198 -0.00039 -0.00477 0.05643 D8 -0.03445 0.00090 0.02506 0.00018 0.01122 -0.02323 D9 3.09356 0.00088 0.02217 -0.00021 0.00032 3.09388 D10 3.06236 0.00091 0.02761 0.00017 -0.00631 3.05605 D11 -0.07288 0.00106 0.03122 0.00013 0.00461 -0.06826 D12 0.02715 -0.00081 -0.02510 -0.00003 -0.01121 0.01594 D13 -3.10809 -0.00065 -0.02149 -0.00007 -0.00029 -3.10838 D14 0.01752 -0.00041 -0.00991 -0.00027 -0.00455 0.01297 D15 -3.13843 -0.00026 6.21948 -0.00009 -0.02195 3.12281 D16 -3.11033 -0.00038 -0.00698 0.00013 0.00647 -3.10386 D17 0.01690 -0.00023 -0.00375 0.00031 -0.01092 0.00598 D18 0.00671 -0.00020 -0.00519 0.00021 -0.00214 0.00457 D19 3.13475 0.00007 0.00151 0.00019 -0.00876 3.12599 D20 -3.12046 -0.00035 -0.00844 0.00002 0.01533 -3.10513 D21 0.00759 -0.00008 -0.00174 0.00000 0.00871 0.01630 D22 -0.01411 0.00030 0.00517 -0.00005 0.00216 -0.01195 D23 3.12679 0.00024 0.00827 -0.00001 -0.01540 3.11139 D24 3.14105 0.00003 -0.00154 -0.00003 0.00878 -3.13336 D25 -0.00124 -0.00003 0.00156 0.00001 -0.00878 -0.01002 D26 -0.00280 0.00022 0.00996 -0.00004 0.00451 0.00171 D27 3.13226 0.00006 0.00625 0.00000 -0.00670 3.12556 D28 3.13948 0.00027 -6.21928 -0.00008 0.02199 -3.12171 D29 -0.00864 0.00011 0.00317 -0.00004 0.01077 0.00213 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.015279 0.001800 NO RMS Displacement 0.005692 0.001200 NO Predicted change in Energy=-1.671258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401670 -0.139794 0.477006 2 8 0 0.891948 0.460287 0.423762 3 6 0 1.687094 0.237273 1.529967 4 6 0 1.520456 0.982628 2.702935 5 6 0 2.402047 0.800643 3.768988 6 6 0 3.457600 -0.108677 3.666410 7 6 0 3.631422 -0.834039 2.486196 8 6 0 2.748736 -0.664372 1.418281 9 1 0 2.875992 -1.208467 0.487076 10 1 0 4.466758 -1.522802 2.388092 11 1 0 4.150184 -0.236474 4.493749 12 1 0 2.280955 1.393508 4.672317 13 1 0 0.718832 1.713707 2.764425 14 1 0 -0.330145 -1.237336 0.544085 15 1 0 -0.993683 0.229251 1.329539 16 1 0 -0.905104 0.134663 -0.453579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427018 0.000000 3 C 2.369355 1.380465 0.000000 4 C 3.147882 2.421259 1.399706 0.000000 5 C 4.425200 3.686025 2.416973 1.395274 0.000000 6 C 5.006719 4.173854 2.796205 2.423171 1.396988 7 C 4.559019 3.665192 2.417125 2.793463 2.414354 8 C 3.329601 2.387800 1.397327 2.423142 2.791466 9 H 3.447497 2.593295 2.142723 3.398294 3.877124 10 H 5.409857 4.535472 3.400114 3.880335 3.401220 11 H 6.071487 5.259884 3.882686 3.407153 2.157979 12 H 5.210387 4.566231 3.400575 2.150732 1.087269 13 H 3.150123 2.660777 2.154362 1.086673 2.162417 14 H 1.101914 2.095212 2.686203 3.607436 4.692359 15 H 1.101583 2.104617 2.688271 2.962210 4.219998 16 H 1.093051 2.026118 3.265651 4.070131 5.404706 6 7 8 9 10 6 C 0.000000 7 C 1.396163 0.000000 8 C 2.421852 1.395838 0.000000 9 H 3.414084 2.169643 1.085990 0.000000 10 H 2.156907 1.087108 2.151519 2.498640 0.000000 11 H 1.086506 2.157885 3.406707 4.315294 2.487699 12 H 2.157058 3.400713 3.878458 4.963927 4.301195 13 H 3.411087 3.879640 3.404097 4.287045 4.966243 14 H 5.036844 4.430401 3.251464 3.206774 5.147051 15 H 5.038757 4.884673 3.848654 4.213212 5.831521 16 H 6.005557 5.491879 4.182448 4.121350 6.299142 11 12 13 14 15 11 H 0.000000 12 H 2.486512 0.000000 13 H 4.309054 2.486526 0.000000 14 H 6.055982 5.548106 3.839129 0.000000 15 H 6.057102 4.822127 2.682389 1.791116 0.000000 16 H 7.083060 6.165263 3.935237 1.791171 1.787820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8643783 1.5340049 1.2402999 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4711675593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766353697 A.U. after 9 cycles Convg = 0.7756D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166429 -0.000340251 0.000904645 2 8 -0.003477421 -0.001305664 0.001125958 3 6 0.004647106 0.002794300 -0.000636266 4 6 -0.001862919 -0.000794626 -0.000530350 5 6 0.000531193 0.000440295 -0.000079232 6 6 -0.000026153 0.000322065 -0.000220168 7 6 0.000380445 -0.000120532 -0.000275916 8 6 -0.000717681 -0.000816339 0.000639698 9 1 0.000120770 -0.000002570 0.000019266 10 1 -0.000446252 -0.000409502 0.000243075 11 1 -0.000097601 -0.000085501 -0.000005817 12 1 -0.000458277 -0.000577435 0.000054166 13 1 -0.000193067 -0.000379404 -0.000381876 14 1 -0.000100272 0.001979596 -0.000000767 15 1 0.001535922 -0.000455705 -0.001183710 16 1 -0.000002223 -0.000248727 0.000327294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647106 RMS 0.001137218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002548346 RMS 0.000751024 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 27 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.63D-05 DEPred=-1.67D-05 R=-9.75D-01 Trust test=-9.75D-01 RLast= 5.10D-02 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00395 0.01659 0.01783 0.01885 0.02252 Eigenvalues --- 0.02290 0.02403 0.02617 0.02711 0.02866 Eigenvalues --- 0.09914 0.10463 0.12493 0.12925 0.13942 Eigenvalues --- 0.14137 0.15767 0.15954 0.18671 0.19034 Eigenvalues --- 0.20257 0.21010 0.21983 0.23526 0.24589 Eigenvalues --- 0.31582 0.33393 0.34031 0.34454 0.35172 Eigenvalues --- 0.35273 0.35350 0.35520 0.35714 0.37495 Eigenvalues --- 0.39780 0.42423 0.45294 0.47106 0.48186 Eigenvalues --- 0.497901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.01585865D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32219 0.67781 Iteration 1 RMS(Cart)= 0.03180047 RMS(Int)= 0.00046713 Iteration 2 RMS(Cart)= 0.00066551 RMS(Int)= 0.00013593 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013593 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000563 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000586 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69667 -0.00183 -0.00295 -0.00198 -0.00493 2.69175 R2 2.08232 -0.00198 -0.00340 -0.00225 -0.00566 2.07666 R3 2.08169 -0.00189 -0.00362 -0.00189 -0.00550 2.07619 R4 2.06557 -0.00034 -0.00054 -0.00024 -0.00078 2.06479 R5 2.60870 0.00008 -0.00032 0.00234 0.00202 2.61072 R6 2.64506 -0.00147 -0.00042 -0.00267 -0.00304 2.64202 R7 2.64057 -0.00003 -0.00005 -0.00138 -0.00138 2.63918 R8 2.63669 -0.00006 -0.00016 0.00001 -0.00015 2.63654 R9 2.05352 -0.00013 -0.00038 -0.00018 -0.00056 2.05295 R10 2.63993 0.00012 -0.00051 0.00077 0.00020 2.64013 R11 2.05464 -0.00022 -0.00031 -0.00031 -0.00062 2.05402 R12 2.63836 0.00017 -0.00039 0.00074 0.00030 2.63867 R13 2.05320 -0.00006 -0.00010 0.00000 -0.00010 2.05310 R14 2.63775 -0.00018 -0.00010 0.00037 0.00027 2.63802 R15 2.05434 -0.00011 -0.00021 -0.00017 -0.00038 2.05396 R16 2.05222 0.00000 -0.00016 0.00015 -0.00001 2.05221 A1 1.94150 0.00001 -0.00085 0.00121 0.00036 1.94186 A2 1.95539 -0.00101 -0.00026 -0.00515 -0.00542 1.94997 A3 1.85477 0.00062 0.00140 0.00314 0.00454 1.85930 A4 1.89806 0.00010 -0.00004 -0.00107 -0.00112 1.89694 A5 1.90903 0.00002 0.00027 -0.00013 0.00013 1.90916 A6 1.90418 0.00029 -0.00048 0.00221 0.00174 1.90592 A7 2.00901 -0.00142 0.00127 -0.01033 -0.00906 1.99995 A8 2.11405 -0.00255 0.00049 -0.01209 -0.01218 2.10187 A9 2.06897 0.00181 -0.00012 0.01170 0.01103 2.08000 A10 2.09560 0.00090 -0.00068 0.00580 0.00483 2.10043 A11 2.08932 -0.00030 0.00034 -0.00203 -0.00155 2.08777 A12 2.08690 -0.00036 -0.00020 -0.00431 -0.00457 2.08233 A13 2.10670 0.00067 -0.00002 0.00633 0.00625 2.11294 A14 2.10158 -0.00010 0.00008 -0.00154 -0.00148 2.10010 A15 2.08667 -0.00004 -0.00016 0.00144 0.00122 2.08789 A16 2.09450 0.00015 0.00032 0.00041 0.00067 2.09516 A17 2.08785 0.00020 -0.00023 0.00233 0.00205 2.08990 A18 2.09705 -0.00008 0.00016 -0.00100 -0.00084 2.09620 A19 2.09812 -0.00011 0.00014 -0.00119 -0.00106 2.09706 A20 2.10001 -0.00034 0.00006 -0.00083 -0.00077 2.09923 A21 2.09569 0.00017 0.00019 -0.00007 0.00009 2.09578 A22 2.08735 0.00017 -0.00015 0.00099 0.00082 2.08817 A23 2.09178 -0.00034 0.00025 -0.00325 -0.00287 2.08892 A24 2.07242 0.00028 -0.00014 0.00290 0.00270 2.07513 A25 2.11885 0.00007 -0.00003 0.00031 0.00022 2.11907 D1 -1.07597 0.00030 0.00075 -0.00163 -0.00089 -1.07685 D2 1.05269 -0.00027 -0.00010 -0.00581 -0.00590 1.04679 D3 3.13086 -0.00010 0.00005 -0.00404 -0.00400 3.12686 D4 -1.39626 0.00154 0.00000 0.00000 0.00000 -1.39626 D5 1.84793 -0.00027 0.00343 -0.06088 -0.05734 1.79058 D6 -3.06067 -0.00130 -0.00415 -0.03644 -0.04027 -3.10095 D7 0.05643 -0.00100 0.00323 -0.03717 -0.03369 0.02274 D8 -0.02323 0.00059 -0.00761 0.02568 0.01809 -0.00514 D9 3.09388 0.00088 -0.00022 0.02495 0.02467 3.11855 D10 3.05605 0.00108 0.00427 0.03639 0.04105 3.09710 D11 -0.06826 0.00092 -0.00313 0.03937 0.03656 -0.03170 D12 0.01594 -0.00050 0.00760 -0.02274 -0.01521 0.00073 D13 -3.10838 -0.00066 0.00020 -0.01976 -0.01970 -3.12808 D14 0.01297 -0.00028 0.00308 -0.01297 -0.00981 0.00316 D15 3.12281 0.00029 0.01487 -0.00194 0.01295 3.13575 D16 -3.10386 -0.00056 -0.00439 -0.01208 -0.01635 -3.12021 D17 0.00598 0.00001 0.00740 -0.00105 0.00641 0.01239 D18 0.00457 -0.00013 0.00145 -0.00276 -0.00135 0.00322 D19 3.12599 0.00033 0.00593 0.00511 0.01100 3.13700 D20 -3.10513 -0.00071 -0.01039 -0.01386 -0.02421 -3.12934 D21 0.01630 -0.00024 -0.00590 -0.00599 -0.01186 0.00444 D22 -0.01195 0.00023 -0.00146 0.00577 0.00427 -0.00768 D23 3.11139 0.00060 0.01044 0.01135 0.02181 3.13320 D24 -3.13336 -0.00024 -0.00595 -0.00211 -0.00809 -3.14145 D25 -0.01002 0.00014 0.00595 0.00347 0.00945 -0.00057 D26 0.00171 0.00010 -0.00306 0.00700 0.00400 0.00571 D27 3.12556 0.00026 0.00454 0.00396 0.00863 3.13418 D28 -3.12171 -0.00028 -0.01490 0.00146 -0.01346 -3.13517 D29 0.00213 -0.00012 -0.00730 -0.00158 -0.00883 -0.00670 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.095396 0.001800 NO RMS Displacement 0.031882 0.001200 NO Predicted change in Energy=-2.104690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384338 -0.149691 0.496767 2 8 0 0.887059 0.487695 0.417817 3 6 0 1.707088 0.271744 1.508482 4 6 0 1.528838 1.006033 2.684801 5 6 0 2.397110 0.808971 3.758971 6 6 0 3.441956 -0.113346 3.661461 7 6 0 3.618649 -0.837660 2.480842 8 6 0 2.750945 -0.650113 1.403496 9 1 0 2.875318 -1.198489 0.474422 10 1 0 4.434420 -1.550913 2.396230 11 1 0 4.118549 -0.260816 4.498634 12 1 0 2.261961 1.383713 4.671576 13 1 0 0.724532 1.734186 2.740451 14 1 0 -0.279664 -1.242272 0.550969 15 1 0 -0.957443 0.192742 1.369332 16 1 0 -0.923559 0.118216 -0.415002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424410 0.000000 3 C 2.361194 1.381533 0.000000 4 C 3.127848 2.412420 1.398099 0.000000 5 C 4.392888 3.680596 2.414424 1.395196 0.000000 6 C 4.965595 4.172526 2.791662 2.422167 1.397096 7 C 4.520371 3.670725 2.414606 2.794300 2.416022 8 C 3.301905 2.395880 1.396596 2.424481 2.793276 9 H 3.424300 2.607603 2.143741 3.399809 3.879025 10 H 5.365800 4.544646 3.398310 3.881192 3.402462 11 H 6.025220 5.258884 3.878114 3.406098 2.157521 12 H 5.175254 4.559349 3.398458 2.151136 1.086941 13 H 3.132524 2.640981 2.149861 1.086375 2.165854 14 H 1.098920 2.090875 2.675118 3.588704 4.654460 15 H 1.098672 2.096322 2.669332 2.928053 4.164510 16 H 1.092638 2.026929 3.262463 4.051080 5.378294 6 7 8 9 10 6 C 0.000000 7 C 1.396322 0.000000 8 C 2.421574 1.395979 0.000000 9 H 3.414064 2.169898 1.085985 0.000000 10 H 2.156941 1.086909 2.151987 2.499669 0.000000 11 H 1.086455 2.157344 3.406137 4.314989 2.486811 12 H 2.157291 3.402119 3.880193 4.965890 4.302186 13 H 3.412627 3.880425 3.402746 4.285014 4.967256 14 H 4.979969 4.368634 3.203443 3.156214 5.071769 15 H 4.970137 4.820560 3.803119 4.174499 5.759083 16 H 5.977365 5.470947 4.171241 4.117797 6.276699 11 12 13 14 15 11 H 0.000000 12 H 2.486223 0.000000 13 H 4.311681 2.493143 0.000000 14 H 5.990959 5.507727 3.829039 0.000000 15 H 5.980296 4.763171 2.661778 1.785599 0.000000 16 H 7.050556 6.133701 3.909533 1.788471 1.786210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8190577 1.5470229 1.2520672 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9349338137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766567079 A.U. after 12 cycles Convg = 0.5392D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151616 0.000173945 0.000105415 2 8 0.000092299 -0.000390363 -0.000062338 3 6 0.000189179 0.000522958 -0.000137246 4 6 -0.000182767 -0.000156446 0.000040725 5 6 0.000077805 -0.000021246 0.000054453 6 6 -0.000005363 0.000061498 0.000081889 7 6 -0.000056284 -0.000025755 -0.000064162 8 6 0.000016861 -0.000085541 -0.000004805 9 1 0.000030252 -0.000014750 -0.000000919 10 1 -0.000011616 -0.000010646 -0.000007281 11 1 0.000006249 -0.000007903 -0.000001278 12 1 -0.000015779 -0.000004818 -0.000000249 13 1 -0.000032239 -0.000050474 -0.000000041 14 1 -0.000013885 -0.000025301 -0.000013258 15 1 0.000032733 0.000036881 0.000034241 16 1 0.000024173 -0.000002039 -0.000025146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522958 RMS 0.000117578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399024 RMS 0.000067334 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 27 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-04 DEPred=-2.10D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4090D-02 3.5136D-01 Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 Eigenvalues --- 0.00395 0.01666 0.01783 0.01881 0.02251 Eigenvalues --- 0.02289 0.02379 0.02602 0.02711 0.02862 Eigenvalues --- 0.09926 0.10455 0.12495 0.12922 0.13934 Eigenvalues --- 0.14122 0.15772 0.15959 0.18671 0.18993 Eigenvalues --- 0.20266 0.21061 0.21987 0.23516 0.24754 Eigenvalues --- 0.31559 0.33390 0.34026 0.34451 0.35169 Eigenvalues --- 0.35270 0.35350 0.35520 0.35713 0.37510 Eigenvalues --- 0.39776 0.42440 0.45283 0.47124 0.48197 Eigenvalues --- 0.497971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.32661714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01457 -0.00387 -0.01071 Iteration 1 RMS(Cart)= 0.00045857 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69175 0.00003 -0.00003 0.00015 0.00013 2.69187 R2 2.07666 0.00003 -0.00003 0.00008 0.00006 2.07671 R3 2.07619 0.00002 -0.00002 0.00009 0.00006 2.07625 R4 2.06479 0.00001 0.00000 0.00001 0.00000 2.06479 R5 2.61072 -0.00006 0.00003 -0.00019 -0.00015 2.61057 R6 2.64202 -0.00001 -0.00004 -0.00001 -0.00005 2.64197 R7 2.63918 0.00006 -0.00002 0.00022 0.00020 2.63939 R8 2.63654 0.00008 0.00000 0.00021 0.00021 2.63675 R9 2.05295 -0.00001 0.00000 -0.00002 -0.00002 2.05293 R10 2.64013 -0.00002 0.00001 -0.00011 -0.00010 2.64003 R11 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R12 2.63867 0.00008 0.00001 0.00022 0.00023 2.63890 R13 2.05310 0.00000 0.00000 0.00001 0.00001 2.05311 R14 2.63802 -0.00003 0.00001 -0.00013 -0.00013 2.63789 R15 2.05396 0.00000 0.00000 0.00000 0.00000 2.05396 R16 2.05221 0.00001 0.00000 0.00003 0.00003 2.05225 A1 1.94186 0.00004 0.00002 0.00015 0.00017 1.94203 A2 1.94997 -0.00008 -0.00007 -0.00039 -0.00047 1.94950 A3 1.85930 -0.00002 0.00004 -0.00021 -0.00016 1.85914 A4 1.89694 0.00002 -0.00002 0.00018 0.00017 1.89711 A5 1.90916 -0.00001 0.00000 -0.00003 -0.00003 1.90913 A6 1.90592 0.00005 0.00003 0.00030 0.00033 1.90625 A7 1.99995 -0.00001 -0.00015 0.00007 -0.00008 1.99987 A8 2.10187 0.00001 -0.00019 0.00021 0.00002 2.10188 A9 2.08000 -0.00001 0.00016 -0.00012 0.00003 2.08003 A10 2.10043 0.00001 0.00008 -0.00009 -0.00001 2.10042 A11 2.08777 0.00001 -0.00003 0.00012 0.00009 2.08786 A12 2.08233 -0.00003 -0.00006 -0.00012 -0.00019 2.08214 A13 2.11294 0.00002 0.00009 0.00003 0.00012 2.11306 A14 2.10010 -0.00001 -0.00002 -0.00003 -0.00005 2.10004 A15 2.08789 -0.00001 0.00002 -0.00009 -0.00007 2.08782 A16 2.09516 0.00002 0.00000 0.00012 0.00013 2.09529 A17 2.08990 -0.00002 0.00003 -0.00012 -0.00008 2.08981 A18 2.09620 0.00002 -0.00001 0.00018 0.00017 2.09637 A19 2.09706 0.00000 -0.00002 -0.00006 -0.00008 2.09698 A20 2.09923 0.00004 -0.00001 0.00020 0.00018 2.09942 A21 2.09578 -0.00001 0.00000 -0.00007 -0.00007 2.09570 A22 2.08817 -0.00003 0.00001 -0.00012 -0.00011 2.08806 A23 2.08892 -0.00003 -0.00005 -0.00008 -0.00012 2.08879 A24 2.07513 0.00004 0.00004 0.00018 0.00022 2.07535 A25 2.11907 -0.00002 0.00000 -0.00010 -0.00010 2.11897 D1 -1.07685 0.00000 -0.00002 0.00038 0.00036 -1.07650 D2 1.04679 0.00000 -0.00008 0.00045 0.00036 1.04715 D3 3.12686 0.00000 -0.00006 0.00046 0.00040 3.12726 D4 -1.39626 0.00040 0.00000 0.00000 0.00000 -1.39626 D5 1.79058 0.00025 -0.00089 -0.00009 -0.00098 1.78961 D6 -3.10095 -0.00008 -0.00052 0.00025 -0.00027 -3.10122 D7 0.02274 -0.00006 -0.00054 0.00166 0.00112 0.02386 D8 -0.00514 0.00007 0.00038 0.00033 0.00072 -0.00442 D9 3.11855 0.00009 0.00036 0.00174 0.00211 3.12065 D10 3.09710 0.00008 0.00053 -0.00016 0.00038 3.09749 D11 -0.03170 0.00009 0.00058 0.00003 0.00061 -0.03109 D12 0.00073 -0.00007 -0.00034 -0.00025 -0.00059 0.00013 D13 -3.12808 -0.00006 -0.00029 -0.00007 -0.00036 -3.12844 D14 0.00316 -0.00003 -0.00019 -0.00002 -0.00021 0.00295 D15 3.13575 -0.00001 -0.00005 0.00034 0.00030 3.13605 D16 -3.12021 -0.00005 -0.00017 -0.00145 -0.00162 -3.12183 D17 0.01239 -0.00003 -0.00002 -0.00109 -0.00111 0.01128 D18 0.00322 -0.00002 -0.00004 -0.00037 -0.00042 0.00281 D19 3.13700 0.00001 0.00007 -0.00002 0.00005 3.13704 D20 -3.12934 -0.00004 -0.00019 -0.00074 -0.00093 -3.13027 D21 0.00444 -0.00001 -0.00008 -0.00038 -0.00046 0.00397 D22 -0.00768 0.00002 0.00009 0.00046 0.00054 -0.00714 D23 3.13320 0.00003 0.00015 0.00033 0.00048 3.13368 D24 -3.14145 0.00000 -0.00002 0.00010 0.00008 -3.14137 D25 -0.00057 0.00000 0.00004 -0.00003 0.00001 -0.00056 D26 0.00571 0.00002 0.00011 -0.00015 -0.00004 0.00567 D27 3.13418 0.00001 0.00005 -0.00033 -0.00027 3.13391 D28 -3.13517 0.00002 0.00004 -0.00002 0.00002 -3.13515 D29 -0.00670 0.00000 -0.00001 -0.00020 -0.00021 -0.00691 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.290884D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3966 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3952 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3963 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.396 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.2604 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.7249 -DE/DX = -0.0001 ! ! A3 A(2,1,16) 106.5303 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6868 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3868 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5886 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.428 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.1751 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3457 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6203 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.3087 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.0628 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3267 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6272 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0441 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7422 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1036 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1527 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2773 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0793 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6434 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6861 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.8959 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.4138 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.6992 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 59.9766 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.156 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -80.0 -DE/DX = 0.0004 ! ! D5 D(1,2,3,8) 102.5928 -DE/DX = 0.0003 ! ! D6 D(2,3,4,5) -177.6712 -DE/DX = -0.0001 ! ! D7 D(2,3,4,13) 1.3029 -DE/DX = -0.0001 ! ! D8 D(8,3,4,5) -0.2945 -DE/DX = 0.0001 ! ! D9 D(8,3,4,13) 178.6795 -DE/DX = 0.0001 ! ! D10 D(2,3,8,7) 177.451 -DE/DX = 0.0001 ! ! D11 D(2,3,8,9) -1.8164 -DE/DX = 0.0001 ! ! D12 D(4,3,8,7) 0.0417 -DE/DX = -0.0001 ! ! D13 D(4,3,8,9) -179.2257 -DE/DX = -0.0001 ! ! D14 D(3,4,5,6) 0.1808 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.6655 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -178.7748 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.7099 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.1846 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.7367 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.2979 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.2541 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.44 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.5191 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9918 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0328 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.3271 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.5756 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.6321 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.3837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04477790 RMS(Int)= 0.01339627 Iteration 2 RMS(Cart)= 0.00139666 RMS(Int)= 0.01335127 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.01335127 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01335127 Iteration 1 RMS(Cart)= 0.01846844 RMS(Int)= 0.00546998 Iteration 2 RMS(Cart)= 0.00758698 RMS(Int)= 0.00609458 Iteration 3 RMS(Cart)= 0.00310844 RMS(Int)= 0.00665427 Iteration 4 RMS(Cart)= 0.00127271 RMS(Int)= 0.00692101 Iteration 5 RMS(Cart)= 0.00052099 RMS(Int)= 0.00703562 Iteration 6 RMS(Cart)= 0.00021325 RMS(Int)= 0.00708338 Iteration 7 RMS(Cart)= 0.00008729 RMS(Int)= 0.00710307 Iteration 8 RMS(Cart)= 0.00003573 RMS(Int)= 0.00711115 Iteration 9 RMS(Cart)= 0.00001462 RMS(Int)= 0.00711447 Iteration 10 RMS(Cart)= 0.00000599 RMS(Int)= 0.00711582 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00711638 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00711660 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00711670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368645 -0.188086 0.457496 2 8 0 0.851849 0.547343 0.464540 3 6 0 1.668578 0.294360 1.549649 4 6 0 1.548763 1.052733 2.718673 5 6 0 2.435328 0.840551 3.775054 6 6 0 3.449506 -0.113281 3.663970 7 6 0 3.580006 -0.849915 2.485263 8 6 0 2.693632 -0.646942 1.426134 9 1 0 2.787248 -1.201119 0.496837 10 1 0 4.376368 -1.583061 2.386580 11 1 0 4.141624 -0.271770 4.486338 12 1 0 2.339874 1.430186 4.683234 13 1 0 0.771160 1.808639 2.783782 14 1 0 -0.181953 -1.270779 0.415862 15 1 0 -0.979942 0.030250 1.344626 16 1 0 -0.911974 0.120892 -0.438787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424960 0.000000 3 C 2.361319 1.381488 0.000000 4 C 3.213877 2.412928 1.398607 0.000000 5 C 4.463916 3.681424 2.416331 1.395335 0.000000 6 C 4.986517 4.173799 2.794321 2.421983 1.396671 7 C 4.487950 3.671306 2.416256 2.792937 2.414855 8 C 3.244433 2.396486 1.397154 2.422866 2.792272 9 H 3.314732 2.608435 2.143897 3.398566 3.878011 10 H 5.308716 4.544788 3.399602 3.879826 3.401381 11 H 6.048231 5.260079 3.880799 3.406153 2.157459 12 H 5.273683 4.559716 3.400013 2.151238 1.087001 13 H 3.270730 2.641262 2.149764 1.086416 2.165472 14 H 1.099460 2.092053 2.675743 3.700949 4.753109 15 H 1.099252 2.096997 2.669540 3.054148 4.269383 16 H 1.092702 2.027050 3.262395 4.110122 5.429438 6 7 8 9 10 6 C 0.000000 7 C 1.396070 0.000000 8 C 2.421581 1.395926 0.000000 9 H 3.413607 2.169250 1.086034 0.000000 10 H 2.156631 1.086939 2.151831 2.498462 0.000000 11 H 1.086479 2.157306 3.406213 4.314411 2.486679 12 H 2.156958 3.401156 3.879215 4.964860 4.301347 13 H 3.412044 3.879000 3.401321 4.284084 4.965776 14 H 5.007744 4.314149 3.111079 2.971122 4.975896 15 H 5.001996 4.782140 3.736358 4.052991 5.690211 16 H 5.992492 5.447056 4.131331 4.038236 6.233195 11 12 13 14 15 11 H 0.000000 12 H 2.486308 0.000000 13 H 4.311245 2.492390 0.000000 14 H 6.021637 5.644934 3.999786 0.000000 15 H 6.015979 4.911954 2.881006 1.786635 0.000000 16 H 7.067524 6.206759 4.008289 1.788884 1.787007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8406952 1.5379358 1.2477201 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6988613989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766341128 A.U. after 12 cycles Convg = 0.6597D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080557 -0.000260074 0.000042684 2 8 -0.002168726 -0.000293541 0.001312149 3 6 0.005057951 0.003348802 -0.001322967 4 6 -0.002220691 -0.000935517 -0.000314339 5 6 0.000114237 -0.000022725 0.000108757 6 6 0.000079475 0.000300928 0.000091604 7 6 -0.000257173 -0.000705634 -0.000350810 8 6 -0.000919965 -0.001429318 0.000901696 9 1 0.000261833 -0.000064402 -0.000058936 10 1 0.000050672 0.000047392 -0.000038922 11 1 -0.000006457 -0.000022670 -0.000009703 12 1 -0.000046923 0.000010917 -0.000086409 13 1 -0.000180645 -0.000213574 -0.000210202 14 1 -0.000253918 0.000255082 0.000019844 15 1 0.000383570 0.000126481 -0.000059849 16 1 0.000026203 -0.000142147 -0.000024598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057951 RMS 0.001081029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002170304 RMS 0.000526253 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 28 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00395 0.01666 0.01783 0.01881 0.02251 Eigenvalues --- 0.02290 0.02379 0.02602 0.02711 0.02862 Eigenvalues --- 0.09926 0.10457 0.12495 0.12923 0.13934 Eigenvalues --- 0.14120 0.15772 0.15958 0.18667 0.18981 Eigenvalues --- 0.20254 0.21042 0.21986 0.23520 0.24714 Eigenvalues --- 0.31545 0.33389 0.34025 0.34450 0.35169 Eigenvalues --- 0.35270 0.35350 0.35520 0.35713 0.37511 Eigenvalues --- 0.39780 0.42430 0.45272 0.47123 0.48193 Eigenvalues --- 0.497931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.46915040D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98989 0.01011 Iteration 1 RMS(Cart)= 0.02667743 RMS(Int)= 0.00841954 Iteration 2 RMS(Cart)= 0.00047847 RMS(Int)= 0.00841400 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00841400 Iteration 1 RMS(Cart)= 0.00030973 RMS(Int)= 0.00009097 Iteration 2 RMS(Cart)= 0.00012694 RMS(Int)= 0.00010137 Iteration 3 RMS(Cart)= 0.00005202 RMS(Int)= 0.00011069 Iteration 4 RMS(Cart)= 0.00002132 RMS(Int)= 0.00011514 Iteration 5 RMS(Cart)= 0.00000874 RMS(Int)= 0.00011706 Iteration 6 RMS(Cart)= 0.00000358 RMS(Int)= 0.00011785 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00011818 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00011832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69278 -0.00019 0.00004 -0.00083 -0.00079 2.69199 R2 2.07768 -0.00029 0.00005 -0.00104 -0.00099 2.07669 R3 2.07728 -0.00024 0.00004 -0.00055 -0.00050 2.07678 R4 2.06491 -0.00003 0.00001 -0.00003 -0.00002 2.06489 R5 2.61063 0.00007 -0.00002 0.00125 0.00123 2.61186 R6 2.64298 -0.00110 0.00002 -0.00258 -0.00248 2.64050 R7 2.64024 0.00034 0.00000 -0.00026 -0.00017 2.64007 R8 2.63680 0.00011 0.00000 0.00049 0.00048 2.63728 R9 2.05303 -0.00003 0.00000 -0.00031 -0.00031 2.05272 R10 2.63933 0.00029 0.00001 0.00040 0.00032 2.63965 R11 2.05413 -0.00006 0.00001 -0.00018 -0.00017 2.05396 R12 2.63819 0.00046 0.00000 0.00119 0.00112 2.63931 R13 2.05315 -0.00001 0.00000 0.00001 0.00001 2.05316 R14 2.63792 -0.00031 0.00000 -0.00028 -0.00027 2.63765 R15 2.05402 0.00001 0.00000 -0.00005 -0.00005 2.05396 R16 2.05231 0.00011 0.00000 0.00030 0.00030 2.05260 A1 1.94226 0.00038 -0.00001 0.00227 0.00226 1.94452 A2 1.94960 -0.00059 0.00006 -0.00402 -0.00396 1.94564 A3 1.85877 0.00015 -0.00004 0.00114 0.00110 1.85987 A4 1.89714 0.00002 0.00001 -0.00024 -0.00023 1.89690 A5 1.90903 -0.00014 0.00000 -0.00049 -0.00049 1.90854 A6 1.90634 0.00017 -0.00002 0.00141 0.00139 1.90773 A7 1.99955 -0.00045 0.00010 -0.00576 -0.00567 1.99388 A8 2.10202 -0.00217 0.00012 -0.01007 -0.01058 2.09143 A9 2.08023 0.00148 -0.00011 0.01019 0.00948 2.08970 A10 2.09678 0.00084 -0.00001 0.00498 0.00445 2.10123 A11 2.08969 -0.00037 0.00000 -0.00180 -0.00167 2.08802 A12 2.08138 -0.00013 0.00006 -0.00300 -0.00294 2.07844 A13 2.11204 0.00049 -0.00005 0.00476 0.00468 2.11672 A14 2.10019 -0.00003 0.00001 -0.00091 -0.00099 2.09920 A15 2.08777 -0.00007 -0.00001 0.00058 0.00079 2.08856 A16 2.09516 0.00010 -0.00001 0.00039 0.00017 2.09533 A17 2.08906 0.00015 -0.00001 0.00156 0.00153 2.09060 A18 2.09670 -0.00005 0.00000 -0.00043 -0.00041 2.09629 A19 2.09734 -0.00009 0.00001 -0.00105 -0.00104 2.09630 A20 2.09962 -0.00026 0.00000 -0.00035 -0.00042 2.09920 A21 2.09560 0.00014 0.00000 -0.00018 -0.00043 2.09517 A22 2.08796 0.00012 -0.00001 0.00053 0.00075 2.08870 A23 2.09064 -0.00031 0.00001 -0.00277 -0.00262 2.08803 A24 2.07450 0.00037 -0.00002 0.00335 0.00331 2.07782 A25 2.11800 -0.00007 0.00001 -0.00063 -0.00066 2.11734 D1 -1.07672 0.00014 0.00001 0.01824 0.01825 -1.05847 D2 1.04720 0.00003 0.00006 0.01671 0.01676 1.06397 D3 3.12726 0.00000 0.00004 0.01688 0.01691 -3.13902 D4 -1.57080 0.00114 0.00176 0.00000 0.00000 -1.57080 D5 1.66856 -0.00062 0.00181 -0.06008 -0.05449 1.61407 D6 -3.07252 -0.00098 0.00012 -0.03157 -0.03813 -3.11065 D7 0.05591 -0.00101 0.00001 -0.03453 -0.02914 0.02676 D8 -0.02962 0.00083 0.00006 0.02936 0.01700 -0.01262 D9 3.09881 0.00079 -0.00005 0.02640 0.02598 3.12479 D10 3.06942 0.00086 -0.00014 0.03337 0.04056 3.10997 D11 -0.06263 0.00099 -0.00006 0.03950 0.03461 -0.02802 D12 0.02529 -0.00072 -0.00009 -0.02566 -0.01338 0.01190 D13 -3.10676 -0.00059 -0.00002 -0.01953 -0.01933 -3.12609 D14 0.01303 -0.00039 0.00000 -0.01486 -0.00979 0.00324 D15 -3.14038 -0.00023 0.06332 -0.00798 0.01628 -3.12411 D16 -3.11516 -0.00034 0.00011 -0.01179 -0.01892 -3.13408 D17 0.01461 -0.00019 -0.00009 -0.00490 0.00715 0.02176 D18 0.00781 -0.00018 -0.00003 -0.00338 -0.00104 0.00677 D19 3.13537 0.00009 -0.00009 0.00314 0.01277 -3.13504 D20 -3.12191 -0.00033 0.00017 -0.01030 -0.02722 3.13406 D21 0.00565 -0.00007 0.00011 -0.00378 -0.01340 -0.00775 D22 -0.01220 0.00029 0.00000 0.00713 0.00470 -0.00750 D23 3.12538 0.00023 -0.00014 0.00715 0.02416 -3.13365 D24 -3.13975 0.00002 0.00006 0.00061 -0.00912 3.13431 D25 -0.00217 -0.00004 -0.00008 0.00062 0.01034 0.00817 D26 -0.00431 0.00017 0.00006 0.00741 0.00252 -0.00179 D27 3.12749 0.00004 -0.00002 0.00115 0.00863 3.13612 D28 3.14128 0.00023 -0.06332 0.00739 -0.01686 3.12441 D29 -0.01010 0.00010 0.00012 0.00113 -0.01076 -0.02086 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.079835 0.001800 NO RMS Displacement 0.026664 0.001200 NO Predicted change in Energy=-1.266539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354160 -0.196931 0.474663 2 8 0 0.844504 0.572742 0.463463 3 6 0 1.686798 0.326816 1.531341 4 6 0 1.557296 1.073762 2.705108 5 6 0 2.433852 0.847562 3.767253 6 6 0 3.438267 -0.117024 3.658226 7 6 0 3.569468 -0.851573 2.477593 8 6 0 2.696079 -0.631683 1.411269 9 1 0 2.785889 -1.189669 0.483693 10 1 0 4.344811 -1.608336 2.390824 11 1 0 4.115354 -0.295146 4.489055 12 1 0 2.323326 1.416831 4.686541 13 1 0 0.774841 1.824456 2.769669 14 1 0 -0.139706 -1.274048 0.436135 15 1 0 -0.957003 0.010222 1.369893 16 1 0 -0.918196 0.092018 -0.415476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424541 0.000000 3 C 2.357199 1.382137 0.000000 4 C 3.200502 2.405009 1.397293 0.000000 5 C 4.439046 3.676491 2.414244 1.395589 0.000000 6 C 4.952168 4.172517 2.790749 2.421664 1.396840 7 C 4.453666 3.675707 2.414216 2.794193 2.416590 8 C 3.220279 2.403603 1.397063 2.424745 2.794207 9 H 3.293254 2.622114 2.145995 3.401065 3.880207 10 H 5.267264 4.552359 3.398317 3.881065 3.402611 11 H 6.008456 5.259000 3.877215 3.405883 2.157366 12 H 5.245291 4.553438 3.398322 2.151877 1.086910 13 H 3.260015 2.624924 2.146636 1.086253 2.168366 14 H 1.098935 2.092857 2.664275 3.679711 4.713892 15 H 1.098985 2.093674 2.667579 3.039015 4.236315 16 H 1.092692 2.027496 3.260555 4.102430 5.413160 6 7 8 9 10 6 C 0.000000 7 C 1.396664 0.000000 8 C 2.421680 1.395782 0.000000 9 H 3.413770 2.168857 1.086191 0.000000 10 H 2.156883 1.086911 2.152138 2.498533 0.000000 11 H 1.086486 2.157216 3.405931 4.313997 2.485899 12 H 2.157136 3.402643 3.881078 4.967065 4.302134 13 H 3.413607 3.880255 3.401326 4.284267 4.967119 14 H 4.952017 4.254881 3.066789 2.927198 4.903412 15 H 4.956920 4.739054 3.709280 4.029185 5.636600 16 H 5.968041 5.422116 4.113846 4.021378 6.202078 11 12 13 14 15 11 H 0.000000 12 H 2.486208 0.000000 13 H 4.313702 2.497671 0.000000 14 H 5.957344 5.601189 3.985286 0.000000 15 H 5.962485 4.872295 2.872298 1.785842 0.000000 16 H 7.038533 6.188148 4.001608 1.788134 1.787663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7967053 1.5489043 1.2573789 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0005746729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766466165 A.U. after 11 cycles Convg = 0.9004D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103301 0.000060852 -0.000019162 2 8 0.000048579 -0.000221181 0.000049519 3 6 0.000903952 0.001245976 -0.000582565 4 6 -0.000517765 -0.000559562 0.000329895 5 6 -0.000450781 -0.000586683 0.000301339 6 6 -0.000038575 -0.000050969 0.000111394 7 6 -0.000573302 -0.000545508 0.000265751 8 6 -0.000462392 -0.000601574 0.000283491 9 1 0.000076970 0.000032339 -0.000013043 10 1 0.000501346 0.000541867 -0.000339055 11 1 0.000074229 0.000087470 -0.000044644 12 1 0.000480665 0.000580766 -0.000295018 13 1 0.000045157 0.000026362 -0.000007694 14 1 -0.000022450 -0.000003646 -0.000029206 15 1 0.000028067 -0.000000616 -0.000003167 16 1 0.000009600 -0.000005894 -0.000007835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245976 RMS 0.000376880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000609841 RMS 0.000172313 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 28 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.25D-04 DEPred=-1.27D-04 R= 9.87D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4142D-01 3.5510D-01 Trust test= 9.87D-01 RLast= 1.18D-01 DXMaxT set to 1.41D-01 ITU= 1 0 Eigenvalues --- 0.00398 0.01669 0.01783 0.01874 0.02250 Eigenvalues --- 0.02287 0.02391 0.02590 0.02711 0.02863 Eigenvalues --- 0.09930 0.10457 0.12490 0.12925 0.13930 Eigenvalues --- 0.14108 0.15772 0.15958 0.18675 0.18985 Eigenvalues --- 0.20262 0.21121 0.21984 0.23520 0.24871 Eigenvalues --- 0.31556 0.33386 0.34020 0.34444 0.35168 Eigenvalues --- 0.35272 0.35350 0.35519 0.35710 0.37511 Eigenvalues --- 0.39769 0.42447 0.45298 0.47133 0.48194 Eigenvalues --- 0.498191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.23126903D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84877 0.15123 Iteration 1 RMS(Cart)= 0.00770641 RMS(Int)= 0.00006265 Iteration 2 RMS(Cart)= 0.00006227 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002311 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69199 0.00005 0.00012 -0.00019 -0.00007 2.69192 R2 2.07669 0.00000 0.00015 -0.00008 0.00007 2.07675 R3 2.07678 -0.00002 0.00008 -0.00011 -0.00004 2.07675 R4 2.06489 0.00000 0.00000 -0.00003 -0.00002 2.06486 R5 2.61186 0.00000 -0.00019 -0.00012 -0.00030 2.61156 R6 2.64050 0.00005 0.00038 -0.00034 0.00002 2.64052 R7 2.64007 0.00004 0.00003 0.00011 0.00012 2.64019 R8 2.63728 0.00004 -0.00007 0.00011 0.00003 2.63732 R9 2.05272 -0.00001 0.00005 -0.00007 -0.00002 2.05270 R10 2.63965 0.00000 -0.00005 0.00007 0.00004 2.63968 R11 2.05396 0.00001 0.00003 -0.00001 0.00002 2.05398 R12 2.63931 0.00006 -0.00017 0.00028 0.00013 2.63944 R13 2.05316 0.00000 0.00000 -0.00001 -0.00001 2.05315 R14 2.63765 -0.00005 0.00004 -0.00014 -0.00010 2.63755 R15 2.05396 0.00001 0.00001 0.00002 0.00003 2.05399 R16 2.05260 0.00000 -0.00004 0.00006 0.00001 2.05261 A1 1.94452 0.00004 -0.00034 0.00044 0.00010 1.94462 A2 1.94564 -0.00002 0.00060 -0.00080 -0.00021 1.94544 A3 1.85987 -0.00001 -0.00017 0.00011 -0.00006 1.85981 A4 1.89690 0.00001 0.00004 -0.00005 -0.00001 1.89689 A5 1.90854 -0.00003 0.00007 -0.00017 -0.00010 1.90844 A6 1.90773 0.00002 -0.00021 0.00049 0.00028 1.90801 A7 1.99388 0.00028 0.00086 0.00017 0.00102 1.99490 A8 2.09143 0.00010 0.00160 -0.00149 0.00019 2.09162 A9 2.08970 -0.00006 -0.00143 0.00142 0.00006 2.08977 A10 2.10123 -0.00004 -0.00067 0.00057 -0.00007 2.10116 A11 2.08802 0.00002 0.00025 -0.00016 0.00006 2.08808 A12 2.07844 0.00000 0.00044 -0.00053 -0.00010 2.07834 A13 2.11672 -0.00002 -0.00071 0.00065 -0.00007 2.11665 A14 2.09920 0.00001 0.00015 -0.00002 0.00011 2.09931 A15 2.08856 -0.00003 -0.00012 -0.00004 -0.00021 2.08836 A16 2.09533 0.00002 -0.00003 0.00025 0.00018 2.09551 A17 2.09060 -0.00004 -0.00023 0.00000 -0.00020 2.09040 A18 2.09629 0.00002 0.00006 0.00005 0.00010 2.09638 A19 2.09630 0.00002 0.00016 -0.00006 0.00008 2.09638 A20 2.09920 0.00004 0.00006 0.00013 0.00016 2.09937 A21 2.09517 0.00003 0.00006 0.00020 0.00021 2.09538 A22 2.08870 -0.00007 -0.00011 -0.00011 -0.00028 2.08843 A23 2.08803 0.00001 0.00040 -0.00034 0.00002 2.08805 A24 2.07782 0.00003 -0.00050 0.00067 0.00015 2.07797 A25 2.11734 -0.00004 0.00010 -0.00036 -0.00028 2.11706 D1 -1.05847 -0.00003 -0.00276 -0.00197 -0.00473 -1.06319 D2 1.06397 -0.00002 -0.00254 -0.00228 -0.00482 1.05915 D3 -3.13902 -0.00001 -0.00256 -0.00207 -0.00463 3.13954 D4 -1.57080 0.00015 0.00000 0.00000 0.00000 -1.57079 D5 1.61407 -0.00003 0.00824 -0.01323 -0.00500 1.60907 D6 -3.11065 0.00018 0.00577 0.00185 0.00758 -3.10307 D7 0.02676 -0.00016 0.00441 -0.00856 -0.00418 0.02258 D8 -0.01262 0.00035 -0.00257 0.01519 0.01262 -0.00001 D9 3.12479 0.00002 -0.00393 0.00478 0.00086 3.12565 D10 3.10997 -0.00017 -0.00613 -0.00130 -0.00748 3.10249 D11 -0.02802 0.00018 -0.00523 0.01005 0.00478 -0.02325 D12 0.01190 -0.00035 0.00202 -0.01455 -0.01252 -0.00062 D13 -3.12609 0.00000 0.00292 -0.00320 -0.00026 -3.12635 D14 0.00324 -0.00014 0.00148 -0.00656 -0.00509 -0.00185 D15 -3.12411 -0.00061 -0.00246 -0.02178 -0.02424 3.13484 D16 -3.13408 0.00021 0.00286 0.00409 0.00693 -3.12715 D17 0.02176 -0.00026 -0.00108 -0.01113 -0.01221 0.00955 D18 0.00677 -0.00008 0.00016 -0.00261 -0.00244 0.00433 D19 -3.13504 -0.00029 -0.00193 -0.00778 -0.00970 3.13844 D20 3.13406 0.00039 0.00412 0.01267 0.01678 -3.13235 D21 -0.00775 0.00018 0.00203 0.00749 0.00952 0.00177 D22 -0.00750 0.00008 -0.00071 0.00325 0.00254 -0.00496 D23 -3.13365 -0.00040 -0.00365 -0.01328 -0.01693 3.13261 D24 3.13431 0.00029 0.00138 0.00842 0.00980 -3.13907 D25 0.00817 -0.00019 -0.00156 -0.00810 -0.00967 -0.00151 D26 -0.00179 0.00013 -0.00038 0.00529 0.00490 0.00311 D27 3.13612 -0.00022 -0.00130 -0.00632 -0.00764 3.12848 D28 3.12441 0.00061 0.00255 0.02175 0.02430 -3.13447 D29 -0.02086 0.00026 0.00163 0.01014 0.01176 -0.00910 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.022778 0.001800 NO RMS Displacement 0.007700 0.001200 NO Predicted change in Energy=-3.846734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354278 -0.195250 0.470092 2 8 0 0.845222 0.573120 0.465325 3 6 0 1.684480 0.323913 1.534624 4 6 0 1.552506 1.067674 2.710149 5 6 0 2.431965 0.844380 3.770532 6 6 0 3.438019 -0.118402 3.660431 7 6 0 3.565936 -0.856102 2.481322 8 6 0 2.689792 -0.639109 1.416734 9 1 0 2.781749 -1.194813 0.487993 10 1 0 4.352329 -1.600545 2.387520 11 1 0 4.123033 -0.287948 4.486538 12 1 0 2.333502 1.427187 4.682692 13 1 0 0.772834 1.821362 2.773305 14 1 0 -0.141093 -1.272363 0.424081 15 1 0 -0.957403 0.006285 1.366391 16 1 0 -0.917172 0.100613 -0.418481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424505 0.000000 3 C 2.357816 1.381977 0.000000 4 C 3.201352 2.405010 1.397303 0.000000 5 C 4.442621 3.676375 2.414312 1.395607 0.000000 6 C 4.956378 4.172470 2.790984 2.421770 1.396860 7 C 4.455317 3.675488 2.414239 2.794133 2.416525 8 C 3.218618 2.403564 1.397126 2.424757 2.794204 9 H 3.291522 2.622259 2.146152 3.401156 3.880170 10 H 5.272906 4.551863 3.398292 3.881042 3.402673 11 H 6.015541 5.258863 3.877461 3.406006 2.157439 12 H 5.253805 4.553087 3.398349 2.151774 1.086920 13 H 3.262192 2.624904 2.146574 1.086242 2.168333 14 H 1.098971 2.092923 2.667232 3.683769 4.722284 15 H 1.098967 2.093485 2.666222 3.038400 4.239117 16 H 1.092679 2.027414 3.260840 4.101565 5.414585 6 7 8 9 10 6 C 0.000000 7 C 1.396732 0.000000 8 C 2.421808 1.395730 0.000000 9 H 3.413753 2.168648 1.086197 0.000000 10 H 2.157084 1.086926 2.151932 2.497908 0.000000 11 H 1.086482 2.157324 3.406051 4.313908 2.486235 12 H 2.157272 3.402695 3.881109 4.967023 4.302399 13 H 3.413632 3.880140 3.401313 4.284356 4.966997 14 H 4.961414 4.259998 3.065988 2.924570 4.914635 15 H 4.959627 4.737867 3.704200 4.024361 5.640733 16 H 5.971028 5.424244 4.114048 4.022666 6.207674 11 12 13 14 15 11 H 0.000000 12 H 2.486480 0.000000 13 H 4.313720 2.497362 0.000000 14 H 5.971214 5.616669 3.990645 0.000000 15 H 5.969315 4.883326 2.875349 1.785847 0.000000 16 H 7.043710 6.192629 4.000574 1.788092 1.787816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8041898 1.5480397 1.2563037 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9842298925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766504568 A.U. after 10 cycles Convg = 0.6119D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063301 0.000024447 0.000015451 2 8 0.000021724 -0.000112173 0.000006552 3 6 0.000046167 0.000133870 -0.000043233 4 6 -0.000036461 -0.000027034 0.000010882 5 6 0.000042663 -0.000029396 0.000019667 6 6 -0.000006325 0.000027108 0.000002398 7 6 -0.000031160 -0.000004100 0.000005204 8 6 0.000019660 -0.000009421 0.000001984 9 1 0.000016239 -0.000007646 0.000008815 10 1 -0.000002727 -0.000000488 -0.000011572 11 1 -0.000010426 -0.000004210 0.000002358 12 1 -0.000003251 0.000004041 -0.000004122 13 1 0.000007473 -0.000003577 0.000013737 14 1 -0.000007335 0.000007283 -0.000008921 15 1 0.000009195 0.000008782 -0.000012348 16 1 -0.000002133 -0.000007486 -0.000006854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133870 RMS 0.000031941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106374 RMS 0.000021708 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 28 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.84D-05 DEPred=-3.85D-05 R= 9.98D-01 SS= 1.41D+00 RLast= 5.60D-02 DXNew= 2.3784D-01 1.6814D-01 Trust test= 9.98D-01 RLast= 5.60D-02 DXMaxT set to 1.68D-01 ITU= 1 1 0 Eigenvalues --- 0.00398 0.01669 0.01779 0.01872 0.02248 Eigenvalues --- 0.02289 0.02381 0.02612 0.02714 0.02858 Eigenvalues --- 0.09930 0.10457 0.12491 0.12923 0.13930 Eigenvalues --- 0.14099 0.15772 0.15958 0.18671 0.18987 Eigenvalues --- 0.20261 0.21132 0.21978 0.23498 0.24924 Eigenvalues --- 0.31563 0.33379 0.34018 0.34440 0.35168 Eigenvalues --- 0.35272 0.35350 0.35518 0.35707 0.37509 Eigenvalues --- 0.39756 0.42450 0.45330 0.47138 0.48199 Eigenvalues --- 0.498201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.47790408D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99843 0.00146 0.00011 Iteration 1 RMS(Cart)= 0.00039921 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69192 0.00004 0.00000 0.00005 0.00005 2.69198 R2 2.07675 -0.00001 0.00000 -0.00004 -0.00004 2.07672 R3 2.07675 -0.00001 0.00000 -0.00003 -0.00003 2.07672 R4 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 R5 2.61156 0.00001 0.00000 -0.00004 -0.00004 2.61152 R6 2.64052 0.00002 0.00000 0.00003 0.00003 2.64055 R7 2.64019 0.00002 0.00000 0.00007 0.00007 2.64025 R8 2.63732 0.00002 0.00000 0.00006 0.00006 2.63738 R9 2.05270 -0.00001 0.00000 -0.00001 -0.00001 2.05269 R10 2.63968 -0.00004 0.00000 -0.00009 -0.00009 2.63959 R11 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R12 2.63944 0.00000 0.00000 0.00000 0.00000 2.63944 R13 2.05315 0.00000 0.00000 -0.00001 -0.00001 2.05314 R14 2.63755 -0.00002 0.00000 -0.00006 -0.00006 2.63749 R15 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R16 2.05261 0.00000 0.00000 -0.00001 -0.00001 2.05261 A1 1.94462 0.00001 0.00000 0.00005 0.00005 1.94467 A2 1.94544 -0.00001 0.00000 -0.00004 -0.00003 1.94540 A3 1.85981 0.00001 0.00000 -0.00002 -0.00002 1.85979 A4 1.89689 0.00001 0.00000 0.00009 0.00009 1.89698 A5 1.90844 -0.00001 0.00000 -0.00007 -0.00007 1.90837 A6 1.90801 0.00000 0.00000 -0.00001 -0.00001 1.90800 A7 1.99490 0.00011 0.00000 0.00039 0.00039 1.99530 A8 2.09162 0.00004 0.00000 0.00015 0.00015 2.09177 A9 2.08977 -0.00002 0.00000 -0.00005 -0.00005 2.08971 A10 2.10116 -0.00003 0.00000 -0.00010 -0.00010 2.10106 A11 2.08808 0.00000 0.00000 0.00003 0.00003 2.08811 A12 2.07834 0.00001 0.00000 0.00011 0.00011 2.07845 A13 2.11665 -0.00002 0.00000 -0.00014 -0.00014 2.11651 A14 2.09931 0.00000 0.00000 0.00003 0.00003 2.09934 A15 2.08836 -0.00001 0.00000 -0.00008 -0.00008 2.08827 A16 2.09551 0.00000 0.00000 0.00005 0.00005 2.09556 A17 2.09040 0.00000 0.00000 -0.00005 -0.00005 2.09035 A18 2.09638 0.00000 0.00000 0.00002 0.00002 2.09640 A19 2.09638 0.00000 0.00000 0.00003 0.00003 2.09641 A20 2.09937 0.00002 0.00000 0.00006 0.00006 2.09943 A21 2.09538 0.00000 0.00000 0.00005 0.00005 2.09544 A22 2.08843 -0.00002 0.00000 -0.00011 -0.00011 2.08831 A23 2.08805 0.00001 0.00000 0.00003 0.00003 2.08807 A24 2.07797 0.00002 0.00000 0.00011 0.00011 2.07808 A25 2.11706 -0.00002 0.00000 -0.00014 -0.00014 2.11692 D1 -1.06319 0.00000 0.00001 0.00072 0.00072 -1.06247 D2 1.05915 0.00001 0.00001 0.00084 0.00084 1.05999 D3 3.13954 0.00000 0.00001 0.00079 0.00080 3.14033 D4 -1.57079 0.00008 0.00000 0.00000 0.00000 -1.57080 D5 1.60907 0.00005 0.00001 -0.00011 -0.00010 1.60897 D6 -3.10307 -0.00002 -0.00001 -0.00022 -0.00023 -3.10330 D7 0.02258 -0.00002 0.00001 -0.00001 0.00000 0.02258 D8 -0.00001 0.00001 -0.00002 -0.00011 -0.00013 -0.00014 D9 3.12565 0.00001 0.00000 0.00011 0.00010 3.12575 D10 3.10249 0.00002 0.00001 0.00032 0.00033 3.10282 D11 -0.02325 0.00002 -0.00001 0.00023 0.00022 -0.02303 D12 -0.00062 -0.00001 0.00002 0.00021 0.00023 -0.00039 D13 -3.12635 -0.00001 0.00000 0.00012 0.00012 -3.12624 D14 -0.00185 0.00000 0.00001 -0.00001 0.00000 -0.00185 D15 3.13484 0.00000 0.00004 0.00001 0.00004 3.13488 D16 -3.12715 -0.00001 -0.00001 -0.00023 -0.00024 -3.12739 D17 0.00955 0.00000 0.00002 -0.00022 -0.00020 0.00935 D18 0.00433 0.00000 0.00000 0.00003 0.00003 0.00436 D19 3.13844 0.00001 0.00001 0.00022 0.00023 3.13867 D20 -3.13235 -0.00001 -0.00002 0.00002 -0.00001 -3.13235 D21 0.00177 0.00000 -0.00001 0.00020 0.00019 0.00196 D22 -0.00496 0.00000 0.00000 0.00007 0.00006 -0.00489 D23 3.13261 0.00000 0.00002 -0.00015 -0.00012 3.13248 D24 -3.13907 0.00000 -0.00001 -0.00012 -0.00013 -3.13920 D25 -0.00151 -0.00001 0.00001 -0.00034 -0.00032 -0.00183 D26 0.00311 0.00000 -0.00001 -0.00018 -0.00019 0.00292 D27 3.12848 0.00000 0.00001 -0.00009 -0.00008 3.12840 D28 -3.13447 0.00000 -0.00004 0.00003 -0.00001 -3.13448 D29 -0.00910 0.00000 -0.00002 0.00012 0.00011 -0.00899 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-5.148161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 -DE/DX = 0.0 ! ! R2 R(1,14) 1.099 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.382 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3971 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3957 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.4187 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4652 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.5593 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6839 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3457 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.3211 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2996 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 119.8411 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.7348 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3875 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6383 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.08 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.2752 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.2815 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6539 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.064 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.771 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1138 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1138 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.285 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0566 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.658 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6362 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.059 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2984 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -60.9164 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 60.6849 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.8824 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -89.9999 -DE/DX = 0.0001 ! ! D5 D(1,2,3,8) 92.1929 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -177.7931 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) 1.2936 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 179.0863 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 177.7596 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -1.3319 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0354 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.1269 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1062 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.6131 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.1723 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.547 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.2478 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.8193 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.4702 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.1012 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.284 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4851 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.8555 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0864 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1781 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.2487 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.592 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.5214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04526678 RMS(Int)= 0.01339721 Iteration 2 RMS(Cart)= 0.00136124 RMS(Int)= 0.01335288 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.01335288 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01335288 Iteration 1 RMS(Cart)= 0.01862752 RMS(Int)= 0.00547189 Iteration 2 RMS(Cart)= 0.00764643 RMS(Int)= 0.00609678 Iteration 3 RMS(Cart)= 0.00313235 RMS(Int)= 0.00665686 Iteration 4 RMS(Cart)= 0.00128262 RMS(Int)= 0.00692387 Iteration 5 RMS(Cart)= 0.00052515 RMS(Int)= 0.00703863 Iteration 6 RMS(Cart)= 0.00021501 RMS(Int)= 0.00708647 Iteration 7 RMS(Cart)= 0.00008803 RMS(Int)= 0.00710619 Iteration 8 RMS(Cart)= 0.00003604 RMS(Int)= 0.00711429 Iteration 9 RMS(Cart)= 0.00001476 RMS(Int)= 0.00711761 Iteration 10 RMS(Cart)= 0.00000604 RMS(Int)= 0.00711897 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00711953 Iteration 12 RMS(Cart)= 0.00000101 RMS(Int)= 0.00711975 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00711985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336020 -0.230750 0.428132 2 8 0 0.801867 0.622278 0.519028 3 6 0 1.640521 0.340674 1.580741 4 6 0 1.570105 1.109424 2.746071 5 6 0 2.471441 0.875067 3.785569 6 6 0 3.447387 -0.116034 3.661612 7 6 0 3.526603 -0.866782 2.486859 8 6 0 2.628239 -0.638496 1.443368 9 1 0 2.687352 -1.200927 0.515966 10 1 0 4.294435 -1.628441 2.378337 11 1 0 4.150450 -0.293411 4.470757 12 1 0 2.415308 1.473728 4.691106 13 1 0 0.817326 1.889195 2.818799 14 1 0 -0.040939 -1.281062 0.291872 15 1 0 -0.967830 -0.155757 1.324837 16 1 0 -0.904824 0.101294 -0.443805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425029 0.000000 3 C 2.358336 1.381983 0.000000 4 C 3.286673 2.405664 1.397829 0.000000 5 C 4.514095 3.677183 2.416045 1.395668 0.000000 6 C 4.978224 4.173693 2.793451 2.421601 1.396465 7 C 4.422980 3.676119 2.415845 2.792932 2.415378 8 C 3.159714 2.404077 1.397581 2.423201 2.793092 9 H 3.176435 2.622811 2.146191 3.399901 3.879004 10 H 5.215166 4.552010 3.399534 3.879833 3.401641 11 H 6.039466 5.260005 3.879948 3.405975 2.157288 12 H 5.352383 4.553504 3.399776 2.151801 1.086988 13 H 3.397008 2.625694 2.146708 1.086283 2.167764 14 H 1.099452 2.093950 2.668056 3.785892 4.813198 15 H 1.099493 2.094396 2.667475 3.172019 4.352745 16 H 1.092733 2.027625 3.261115 4.161358 5.466763 6 7 8 9 10 6 C 0.000000 7 C 1.396403 0.000000 8 C 2.421689 1.395725 0.000000 9 H 3.413170 2.168044 1.086230 0.000000 10 H 2.156771 1.086953 2.151829 2.496779 0.000000 11 H 1.086497 2.157264 3.406067 4.313306 2.486214 12 H 2.156939 3.401716 3.880030 4.965841 4.301566 13 H 3.412990 3.878889 3.400065 4.283561 4.965688 14 H 4.988071 4.209151 2.977137 2.738652 4.823844 15 H 4.995621 4.696359 3.630262 3.886773 5.565078 16 H 5.986937 5.400325 4.073235 3.939628 6.163502 11 12 13 14 15 11 H 0.000000 12 H 2.486373 0.000000 13 H 4.313056 2.496336 0.000000 14 H 6.000523 5.742411 4.143973 0.000000 15 H 6.009372 5.043076 3.098473 1.786744 0.000000 16 H 7.061480 6.266910 4.099631 1.788415 1.788334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8347731 1.5414284 1.2492673 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7913594874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766398449 A.U. after 12 cycles Convg = 0.7577D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153988 -0.000419273 -0.000201213 2 8 -0.002133697 -0.000276581 0.002013788 3 6 0.004638961 0.003112696 -0.001651333 4 6 -0.001976297 -0.000640737 -0.000349649 5 6 0.000135630 -0.000064540 -0.000055185 6 6 0.000179547 0.000317127 0.000184668 7 6 -0.000387167 -0.000596127 -0.000418108 8 6 -0.000757712 -0.001387804 0.000985695 9 1 0.000304264 -0.000127458 -0.000007289 10 1 0.000033785 0.000038972 -0.000051231 11 1 -0.000025526 -0.000037009 -0.000002315 12 1 -0.000063133 0.000003287 -0.000092659 13 1 -0.000126671 -0.000206886 -0.000081092 14 1 -0.000367749 0.000299838 -0.000000580 15 1 0.000326233 0.000120504 -0.000250305 16 1 0.000065544 -0.000136007 -0.000023190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638961 RMS 0.001043525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001942885 RMS 0.000479372 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 29 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.01669 0.01779 0.01873 0.02248 Eigenvalues --- 0.02289 0.02382 0.02612 0.02714 0.02858 Eigenvalues --- 0.09929 0.10458 0.12492 0.12924 0.13930 Eigenvalues --- 0.14098 0.15772 0.15957 0.18667 0.18975 Eigenvalues --- 0.20249 0.21111 0.21978 0.23503 0.24887 Eigenvalues --- 0.31549 0.33378 0.34016 0.34439 0.35168 Eigenvalues --- 0.35272 0.35350 0.35518 0.35706 0.37510 Eigenvalues --- 0.39760 0.42441 0.45319 0.47137 0.48195 Eigenvalues --- 0.498161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.76806366D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16614 0.83386 Iteration 1 RMS(Cart)= 0.05836660 RMS(Int)= 0.11703271 Iteration 2 RMS(Cart)= 0.00625280 RMS(Int)= 0.11423696 Iteration 3 RMS(Cart)= 0.00205979 RMS(Int)= 0.11326485 Iteration 4 RMS(Cart)= 0.00076550 RMS(Int)= 0.11291148 Iteration 5 RMS(Cart)= 0.00028527 RMS(Int)= 0.11278092 Iteration 6 RMS(Cart)= 0.00010640 RMS(Int)= 0.11273238 Iteration 7 RMS(Cart)= 0.00003970 RMS(Int)= 0.11271430 Iteration 8 RMS(Cart)= 0.00001481 RMS(Int)= 0.11270755 Iteration 9 RMS(Cart)= 0.00000553 RMS(Int)= 0.11270503 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.11270409 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.11270374 Iteration 1 RMS(Cart)= 0.03964293 RMS(Int)= 0.01170526 Iteration 2 RMS(Cart)= 0.01640060 RMS(Int)= 0.01303636 Iteration 3 RMS(Cart)= 0.00672828 RMS(Int)= 0.01423495 Iteration 4 RMS(Cart)= 0.00275606 RMS(Int)= 0.01480683 Iteration 5 RMS(Cart)= 0.00112862 RMS(Int)= 0.01505269 Iteration 6 RMS(Cart)= 0.00046215 RMS(Int)= 0.01515520 Iteration 7 RMS(Cart)= 0.00018923 RMS(Int)= 0.01519747 Iteration 8 RMS(Cart)= 0.00007749 RMS(Int)= 0.01521483 Iteration 9 RMS(Cart)= 0.00003173 RMS(Int)= 0.01522195 Iteration 10 RMS(Cart)= 0.00001299 RMS(Int)= 0.01522486 Iteration 11 RMS(Cart)= 0.00000532 RMS(Int)= 0.01522606 Iteration 12 RMS(Cart)= 0.00000218 RMS(Int)= 0.01522655 Iteration 13 RMS(Cart)= 0.00000089 RMS(Int)= 0.01522675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69291 -0.00004 -0.00077 -0.00020 0.00328 2.69620 R2 2.07766 -0.00039 -0.00082 -0.00020 0.00331 2.08098 R3 2.07774 -0.00038 -0.00080 -0.00021 0.00366 2.08140 R4 2.06497 -0.00006 -0.00007 -0.00004 0.00038 2.06534 R5 2.61157 -0.00008 0.00024 -0.00033 0.00016 2.61173 R6 2.64151 -0.00099 -0.00084 -0.00033 -0.00045 2.64106 R7 2.64105 0.00051 -0.00082 0.00022 0.00030 2.64134 R8 2.63743 0.00006 -0.00012 0.00016 0.00025 2.63768 R9 2.05278 -0.00007 -0.00005 -0.00009 0.00027 2.05305 R10 2.63894 0.00022 0.00059 -0.00001 0.00038 2.63931 R11 2.05411 -0.00007 -0.00012 -0.00001 0.00045 2.05456 R12 2.63882 0.00040 0.00041 0.00031 0.00089 2.63971 R13 2.05318 -0.00001 -0.00002 -0.00002 0.00015 2.05333 R14 2.63754 -0.00041 0.00009 -0.00024 0.00060 2.63814 R15 2.05404 0.00000 -0.00007 0.00001 0.00018 2.05423 R16 2.05268 0.00009 -0.00006 0.00005 0.00030 2.05298 A1 1.94491 0.00047 -0.00032 0.00064 0.00141 1.94631 A2 1.94550 -0.00037 0.00012 -0.00065 -0.00008 1.94542 A3 1.85943 0.00003 0.00036 -0.00007 -0.00136 1.85808 A4 1.89701 -0.00001 -0.00009 0.00008 0.00014 1.89716 A5 1.90826 -0.00020 0.00023 -0.00034 -0.00061 1.90766 A6 1.90808 0.00007 -0.00029 0.00033 0.00045 1.90854 A7 1.99500 0.00077 -0.00093 0.00138 -0.00093 1.99407 A8 2.09190 -0.00194 -0.00039 -0.00114 -0.00129 2.09061 A9 2.08993 0.00142 -0.00019 0.00166 0.00217 2.09210 A10 2.09770 0.00064 0.00295 0.00056 0.00063 2.09833 A11 2.08983 -0.00035 -0.00151 -0.00014 0.00021 2.09003 A12 2.07774 0.00000 0.00058 -0.00030 -0.00263 2.07511 A13 2.11555 0.00034 0.00097 0.00033 0.00041 2.11596 A14 2.09948 0.00009 -0.00023 0.00008 -0.00069 2.09879 A15 2.08822 -0.00013 0.00029 -0.00034 0.00573 2.09395 A16 2.09546 0.00004 -0.00010 0.00015 -0.00788 2.08758 A17 2.08965 0.00004 0.00079 -0.00008 0.00046 2.09012 A18 2.09670 0.00000 -0.00034 0.00006 0.00034 2.09703 A19 2.09675 -0.00004 -0.00038 -0.00004 -0.00113 2.09562 A20 2.09961 -0.00019 -0.00034 0.00021 -0.00034 2.09927 A21 2.09532 0.00012 -0.00012 0.00013 0.00015 2.09547 A22 2.08823 0.00006 0.00040 -0.00044 -0.00016 2.08806 A23 2.08978 -0.00022 -0.00146 -0.00029 -0.00044 2.08934 A24 2.07733 0.00042 0.00041 0.00086 0.00088 2.07821 A25 2.11601 -0.00019 0.00111 -0.00069 -0.00050 2.11551 D1 -1.06269 0.00007 0.00352 -0.00026 0.00225 -1.06044 D2 1.06006 0.00013 0.00326 -0.00016 0.00337 1.06342 D3 3.14033 0.00003 0.00320 -0.00017 0.00303 -3.13982 D4 -1.74533 0.00062 0.14554 0.00000 0.00000 -1.74533 D5 1.48788 -0.00091 0.10523 -0.01361 -0.02139 1.46649 D6 -3.07489 -0.00083 -0.02982 0.00150 0.02626 -3.04863 D7 0.05441 -0.00087 -0.02305 -0.00855 -0.02988 0.02453 D8 -0.02533 0.00075 0.01059 0.01523 0.04781 0.02248 D9 3.10397 0.00071 0.01736 0.00518 -0.00833 3.09564 D10 3.07446 0.00077 0.02961 -0.00082 0.00026 3.07472 D11 -0.05480 0.00086 0.02233 0.01019 0.00495 -0.04986 D12 0.02479 -0.00063 -0.01075 -0.01439 -0.02112 0.00367 D13 -3.10447 -0.00054 -0.01803 -0.00337 -0.01643 -3.12091 D14 0.00819 -0.00036 -0.00412 -0.00673 -0.04058 -0.03239 D15 -3.14155 -0.00020 5.25388 -0.02147 -0.11409 3.02755 D16 -3.12084 -0.00031 -0.01104 0.00355 0.01693 -3.10391 D17 0.01261 -0.00016 0.00763 -0.01120 -0.05658 -0.04397 D18 0.00938 -0.00015 -0.00218 -0.00256 0.00670 0.01608 D19 3.13702 0.00010 0.00928 -0.00722 -0.01037 3.12665 D20 -3.12403 -0.00031 -0.02092 0.01224 0.07988 -3.04415 D21 0.00360 -0.00005 -0.00947 0.00758 0.06281 0.06642 D22 -0.00992 0.00027 0.00202 0.00341 0.02020 0.01028 D23 3.12417 0.00021 0.02116 -0.01297 -0.00192 3.12225 D24 -3.13756 0.00001 -0.00943 0.00807 0.03725 -3.10031 D25 -0.00347 -0.00004 0.00971 -0.00831 0.01513 0.01165 D26 -0.00711 0.00013 0.00443 0.00505 -0.01299 -0.02010 D27 3.12187 0.00004 0.01188 -0.00621 -0.01777 3.10410 D28 -3.14123 0.00019 -0.01463 0.02136 0.00903 -3.13219 D29 -0.01224 0.00010 -0.00719 0.01010 0.00425 -0.00799 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.104094 0.001800 NO RMS Displacement 0.023985 0.001200 NO Predicted change in Energy=-3.444542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331127 -0.231016 0.417200 2 8 0 0.797548 0.634599 0.528853 3 6 0 1.634315 0.342441 1.589315 4 6 0 1.548335 1.089097 2.767605 5 6 0 2.466147 0.868597 3.795834 6 6 0 3.443750 -0.120435 3.666292 7 6 0 3.513093 -0.877373 2.494329 8 6 0 2.618053 -0.640601 1.449447 9 1 0 2.680186 -1.196506 0.518130 10 1 0 4.283236 -1.636116 2.380911 11 1 0 4.166096 -0.281353 4.461887 12 1 0 2.470393 1.517076 4.668483 13 1 0 0.803420 1.876910 2.836698 14 1 0 -0.024013 -1.277521 0.265011 15 1 0 -0.970411 -0.177250 1.312508 16 1 0 -0.897599 0.109453 -0.453255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426766 0.000000 3 C 2.359167 1.382069 0.000000 4 C 3.286256 2.404633 1.397589 0.000000 5 C 4.522063 3.675886 2.416094 1.395799 0.000000 6 C 4.981819 4.173245 2.793231 2.421405 1.396665 7 C 4.417043 3.677409 2.415948 2.793199 2.416282 8 C 3.151341 2.405798 1.397739 2.423570 2.793973 9 H 3.163916 2.626288 2.147008 3.400766 3.879924 10 H 5.207957 4.553711 3.399720 3.880207 3.402559 11 H 6.048722 5.258787 3.879524 3.406083 2.157739 12 H 5.383098 4.551232 3.400010 2.155620 1.087226 13 H 3.403604 2.620977 2.144982 1.086426 2.168248 14 H 1.101205 2.097803 2.669852 3.786308 4.824254 15 H 1.101432 2.097354 2.670449 3.172541 4.366993 16 H 1.092933 2.028260 3.261436 4.161278 5.472280 6 7 8 9 10 6 C 0.000000 7 C 1.396875 0.000000 8 C 2.422137 1.396044 0.000000 9 H 3.413485 2.168166 1.086390 0.000000 10 H 2.157367 1.087049 2.152095 2.496593 0.000000 11 H 1.086578 2.157066 3.405920 4.312615 2.485873 12 H 2.152499 3.398169 3.878088 4.963162 4.296744 13 H 3.413057 3.878869 3.399297 4.282978 4.965705 14 H 4.993289 4.200131 2.964636 2.717227 4.812277 15 H 5.002833 4.689209 3.620845 3.872567 5.556130 16 H 5.989226 5.395951 4.067267 3.930607 6.157967 11 12 13 14 15 11 H 0.000000 12 H 2.480411 0.000000 13 H 4.313576 2.502742 0.000000 14 H 6.013578 5.781211 4.153150 0.000000 15 H 6.026037 5.096316 3.112749 1.789837 0.000000 16 H 7.067698 6.289433 4.103798 1.789625 1.790369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8429709 1.5413185 1.2482095 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7394717537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766058186 A.U. after 11 cycles Convg = 0.8551D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269293 -0.000596788 0.000249836 2 8 -0.002588707 -0.001200071 0.002084606 3 6 0.001877821 0.000029390 -0.000165179 4 6 0.000626285 0.002709202 -0.001689231 5 6 0.003094836 0.001648156 -0.001313768 6 6 0.000319317 0.000107885 -0.000508415 7 6 -0.000205907 0.000056556 -0.000586061 8 6 -0.000619660 -0.001285539 0.001015754 9 1 0.000324188 -0.000016043 0.000045975 10 1 -0.000175881 -0.000091260 0.000067140 11 1 -0.000289255 -0.000189163 0.000137155 12 1 -0.003051522 -0.002037310 0.001282860 13 1 -0.000308534 -0.000499745 0.000201723 14 1 -0.000496957 0.001462687 0.000259934 15 1 0.001152911 0.000094339 -0.001229094 16 1 0.000071772 -0.000192295 0.000146765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094836 RMS 0.001173649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002530765 RMS 0.000738916 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 29 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.40D-04 DEPred=-3.44D-04 R=-9.88D-01 Trust test=-9.88D-01 RLast= 1.91D-01 DXMaxT set to 8.41D-02 ITU= -1 0 Eigenvalues --- 0.00398 0.01656 0.01768 0.01878 0.02245 Eigenvalues --- 0.02291 0.02400 0.02608 0.02727 0.02872 Eigenvalues --- 0.09927 0.10461 0.12463 0.12918 0.13930 Eigenvalues --- 0.14096 0.15695 0.15923 0.18671 0.18982 Eigenvalues --- 0.20258 0.21115 0.21975 0.23519 0.24905 Eigenvalues --- 0.31547 0.33366 0.34012 0.34439 0.35168 Eigenvalues --- 0.35272 0.35350 0.35518 0.35697 0.37517 Eigenvalues --- 0.39778 0.42446 0.45311 0.47130 0.48198 Eigenvalues --- 0.498091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.71539112D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.11443 0.88557 Iteration 1 RMS(Cart)= 0.02914806 RMS(Int)= 0.00095291 Iteration 2 RMS(Cart)= 0.00107836 RMS(Int)= 0.00009502 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00009502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009502 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69620 -0.00121 -0.00291 -0.00156 -0.00447 2.69173 R2 2.08098 -0.00157 -0.00293 -0.00173 -0.00466 2.07632 R3 2.08140 -0.00166 -0.00324 -0.00137 -0.00462 2.07679 R4 2.06534 -0.00021 -0.00033 -0.00018 -0.00051 2.06483 R5 2.61173 -0.00028 -0.00014 -0.00038 -0.00053 2.61120 R6 2.64106 -0.00074 0.00040 -0.00214 -0.00168 2.63938 R7 2.64134 0.00031 -0.00026 0.00041 0.00014 2.64148 R8 2.63768 -0.00013 -0.00022 0.00037 0.00021 2.63789 R9 2.05305 -0.00014 -0.00024 -0.00040 -0.00064 2.05240 R10 2.63931 0.00022 -0.00033 0.00014 -0.00018 2.63913 R11 2.05456 -0.00020 -0.00040 -0.00021 -0.00061 2.05395 R12 2.63971 0.00005 -0.00079 0.00109 0.00025 2.63996 R13 2.05333 -0.00006 -0.00013 -0.00005 -0.00019 2.05315 R14 2.63814 -0.00069 -0.00053 -0.00070 -0.00130 2.63684 R15 2.05423 -0.00007 -0.00016 -0.00007 -0.00023 2.05400 R16 2.05298 -0.00001 -0.00027 0.00025 -0.00002 2.05296 A1 1.94631 0.00015 -0.00125 0.00294 0.00169 1.94801 A2 1.94542 -0.00051 0.00007 -0.00270 -0.00263 1.94279 A3 1.85808 0.00026 0.00120 0.00015 0.00135 1.85942 A4 1.89716 0.00006 -0.00013 0.00009 -0.00004 1.89712 A5 1.90766 -0.00005 0.00054 -0.00112 -0.00058 1.90708 A6 1.90854 0.00011 -0.00040 0.00063 0.00023 1.90876 A7 1.99407 0.00098 0.00083 0.00139 0.00221 1.99628 A8 2.09061 -0.00177 0.00114 -0.00897 -0.00805 2.08256 A9 2.09210 0.00124 -0.00192 0.00910 0.00697 2.09907 A10 2.09833 0.00058 -0.00056 0.00315 0.00268 2.10101 A11 2.09003 -0.00038 -0.00018 -0.00164 -0.00156 2.08848 A12 2.07511 0.00023 0.00233 -0.00134 0.00083 2.07594 A13 2.11596 0.00025 -0.00036 0.00324 0.00272 2.11868 A14 2.09879 0.00003 0.00061 -0.00022 0.00039 2.09918 A15 2.09395 -0.00087 -0.00508 -0.00023 -0.00567 2.08828 A16 2.08758 0.00096 0.00698 0.00154 0.00815 2.09572 A17 2.09012 0.00009 -0.00041 0.00043 0.00009 2.09021 A18 2.09703 -0.00011 -0.00030 0.00014 -0.00026 2.09677 A19 2.09562 0.00005 0.00100 -0.00032 0.00057 2.09619 A20 2.09927 -0.00009 0.00030 0.00017 0.00050 2.09978 A21 2.09547 0.00007 -0.00013 0.00004 -0.00013 2.09534 A22 2.08806 0.00004 0.00015 -0.00013 -0.00002 2.08805 A23 2.08934 -0.00021 0.00039 -0.00211 -0.00163 2.08771 A24 2.07821 0.00038 -0.00078 0.00396 0.00314 2.08135 A25 2.11551 -0.00018 0.00044 -0.00193 -0.00153 2.11398 D1 -1.06044 0.00018 -0.00199 0.01790 0.01591 -1.04453 D2 1.06342 0.00000 -0.00298 0.01818 0.01520 1.07862 D3 -3.13982 0.00001 -0.00269 0.01752 0.01484 -3.12498 D4 -1.74533 0.00030 0.00000 0.00000 0.00000 -1.74533 D5 1.46649 -0.00060 0.01894 -0.05370 -0.03470 1.43179 D6 -3.04863 -0.00147 -0.02326 -0.03076 -0.05389 -3.10252 D7 0.02453 0.00009 0.02646 -0.02624 0.00023 0.02476 D8 0.02248 -0.00054 -0.04234 0.02337 -0.01898 0.00351 D9 3.09564 0.00102 0.00738 0.02789 0.03514 3.13078 D10 3.07472 0.00077 -0.00023 0.03086 0.03073 3.10545 D11 -0.04986 0.00073 -0.00438 0.03588 0.03159 -0.01826 D12 0.00367 -0.00004 0.01871 -0.02258 -0.00391 -0.00024 D13 -3.12091 -0.00007 0.01455 -0.01757 -0.00305 -3.12396 D14 -0.03239 0.00071 0.03593 -0.00991 0.02603 -0.00636 D15 3.02755 0.00253 0.10103 0.00571 0.10668 3.13423 D16 -3.10391 -0.00089 -0.01499 -0.01435 -0.02937 -3.13328 D17 -0.04397 0.00093 0.05010 0.00127 0.05128 0.00731 D18 0.01608 -0.00028 -0.00594 -0.00419 -0.01016 0.00593 D19 3.12665 0.00047 0.00918 0.00508 0.01426 3.14091 D20 -3.04415 -0.00201 -0.07074 -0.01967 -0.09050 -3.13466 D21 0.06642 -0.00126 -0.05562 -0.01040 -0.06609 0.00033 D22 0.01028 -0.00030 -0.01789 0.00500 -0.01291 -0.00263 D23 3.12225 0.00037 0.00170 0.00794 0.00966 3.13191 D24 -3.10031 -0.00105 -0.03298 -0.00427 -0.03730 -3.13761 D25 0.01165 -0.00038 -0.01340 -0.00133 -0.01473 -0.00308 D26 -0.02010 0.00046 0.01151 0.00835 0.01990 -0.00021 D27 3.10410 0.00050 0.01574 0.00328 0.01907 3.12317 D28 -3.13219 -0.00021 -0.00800 0.00542 -0.00258 -3.13477 D29 -0.00799 -0.00016 -0.00377 0.00035 -0.00340 -0.01139 Item Value Threshold Converged? Maximum Force 0.002542 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.109708 0.001800 NO RMS Displacement 0.029297 0.001200 NO Predicted change in Energy=-4.868258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325503 -0.236355 0.436769 2 8 0 0.792420 0.641926 0.525043 3 6 0 1.654114 0.365172 1.569185 4 6 0 1.573294 1.120490 2.741249 5 6 0 2.470987 0.878274 3.782426 6 6 0 3.440929 -0.118803 3.658130 7 6 0 3.515707 -0.870850 2.483202 8 6 0 2.624507 -0.632117 1.436405 9 1 0 2.681556 -1.197402 0.510436 10 1 0 4.274481 -1.641930 2.377801 11 1 0 4.138912 -0.305006 4.469661 12 1 0 2.412338 1.470812 4.691722 13 1 0 0.816852 1.896293 2.815458 14 1 0 -0.010456 -1.279724 0.297649 15 1 0 -0.953702 -0.175010 1.336424 16 1 0 -0.905017 0.084229 -0.432312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424402 0.000000 3 C 2.358619 1.381790 0.000000 4 C 3.279800 2.397991 1.396700 0.000000 5 C 4.500686 3.672056 2.414330 1.395912 0.000000 6 C 4.957519 4.172475 2.791170 2.421689 1.396568 7 C 4.398336 3.679561 2.414271 2.793742 2.416373 8 C 3.139818 2.410458 1.397812 2.424726 2.794398 9 H 3.157759 2.636698 2.149006 3.402557 3.880553 10 H 5.186820 4.557792 3.398329 3.880653 3.402498 11 H 6.016638 5.258869 3.877644 3.406148 2.157410 12 H 5.339926 4.546691 3.398172 2.151990 1.086903 13 H 3.392834 2.611519 2.144419 1.086085 2.169689 14 H 1.098739 2.095008 2.663321 3.773655 4.791470 15 H 1.098989 2.091571 2.673328 3.168212 4.338298 16 H 1.092663 2.027029 3.260993 4.157807 5.458198 6 7 8 9 10 6 C 0.000000 7 C 1.397005 0.000000 8 C 2.422002 1.395354 0.000000 9 H 3.412916 2.166621 1.086380 0.000000 10 H 2.157305 1.086928 2.151363 2.494407 0.000000 11 H 1.086478 2.157449 3.406034 4.312275 2.486286 12 H 2.157125 3.402700 3.881290 4.967393 4.302437 13 H 3.414160 3.879599 3.400332 4.284996 4.966464 14 H 4.955061 4.168650 2.942650 2.701663 4.776915 15 H 4.970539 4.666359 3.608673 3.865572 5.529034 16 H 5.971615 5.381004 4.057437 3.923629 6.140323 11 12 13 14 15 11 H 0.000000 12 H 2.486745 0.000000 13 H 4.314880 2.499395 0.000000 14 H 5.964312 5.722172 4.136530 0.000000 15 H 5.980702 5.029610 3.100435 1.785822 0.000000 16 H 7.044293 6.259647 4.098343 1.787023 1.788296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8086000 1.5490111 1.2549324 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9994538186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766543128 A.U. after 12 cycles Convg = 0.4778D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035722 -0.000121875 -0.000275043 2 8 -0.000054632 0.000126296 0.000315061 3 6 -0.000227522 -0.000167366 -0.000051952 4 6 0.000151875 0.000173588 -0.000005390 5 6 0.000050128 -0.000023386 -0.000056311 6 6 0.000016206 0.000016631 0.000044019 7 6 -0.000036597 0.000016168 -0.000015917 8 6 0.000068104 0.000009922 0.000023476 9 1 0.000015732 -0.000006063 0.000025563 10 1 0.000013788 -0.000000198 -0.000000342 11 1 -0.000009626 0.000001934 0.000001777 12 1 -0.000013214 0.000001592 0.000002942 13 1 0.000024435 -0.000010730 0.000016748 14 1 -0.000041951 0.000000018 -0.000024915 15 1 0.000017347 -0.000001129 0.000014699 16 1 -0.000009796 -0.000015402 -0.000014416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315061 RMS 0.000087485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000482839 RMS 0.000082961 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 29 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.85D-04 DEPred=-4.87D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4139D-01 5.9825D-01 Trust test= 9.96D-01 RLast= 1.99D-01 DXMaxT set to 1.41D-01 ITU= 1 -1 0 Eigenvalues --- 0.00401 0.01654 0.01766 0.01878 0.02244 Eigenvalues --- 0.02285 0.02431 0.02614 0.02728 0.02871 Eigenvalues --- 0.09926 0.10460 0.12466 0.12919 0.13928 Eigenvalues --- 0.14076 0.15737 0.15935 0.18585 0.18990 Eigenvalues --- 0.20252 0.21186 0.21931 0.23333 0.25014 Eigenvalues --- 0.31581 0.33336 0.34028 0.34430 0.35168 Eigenvalues --- 0.35277 0.35352 0.35516 0.35688 0.37514 Eigenvalues --- 0.39741 0.42455 0.45395 0.47155 0.48187 Eigenvalues --- 0.498471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.92320853D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98601 0.00085 0.01314 Iteration 1 RMS(Cart)= 0.00231507 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69173 0.00010 0.00002 -0.00003 -0.00001 2.69172 R2 2.07632 -0.00001 0.00002 -0.00005 -0.00003 2.07629 R3 2.07679 0.00000 0.00002 -0.00005 -0.00003 2.07675 R4 2.06483 0.00001 0.00000 -0.00001 -0.00001 2.06482 R5 2.61120 0.00002 0.00001 -0.00028 -0.00028 2.61093 R6 2.63938 0.00008 0.00003 0.00015 0.00018 2.63956 R7 2.64148 0.00006 -0.00001 0.00012 0.00011 2.64159 R8 2.63789 0.00000 -0.00001 -0.00005 -0.00006 2.63783 R9 2.05240 -0.00002 0.00001 -0.00005 -0.00005 2.05236 R10 2.63913 -0.00004 0.00000 -0.00006 -0.00006 2.63907 R11 2.05395 0.00000 0.00000 0.00001 0.00001 2.05396 R12 2.63996 -0.00001 -0.00002 -0.00002 -0.00003 2.63992 R13 2.05315 0.00000 0.00000 -0.00002 -0.00002 2.05313 R14 2.63684 -0.00001 0.00001 -0.00001 0.00000 2.63684 R15 2.05400 0.00001 0.00000 0.00002 0.00002 2.05402 R16 2.05296 -0.00002 0.00000 -0.00003 -0.00004 2.05292 A1 1.94801 0.00007 -0.00004 0.00039 0.00035 1.94835 A2 1.94279 -0.00004 0.00004 -0.00011 -0.00008 1.94272 A3 1.85942 0.00001 0.00000 -0.00011 -0.00011 1.85932 A4 1.89712 -0.00001 0.00000 -0.00003 -0.00003 1.89709 A5 1.90708 -0.00004 0.00002 -0.00024 -0.00023 1.90685 A6 1.90876 0.00001 -0.00001 0.00009 0.00009 1.90885 A7 1.99628 0.00048 -0.00002 0.00205 0.00204 1.99832 A8 2.08256 0.00005 0.00013 -0.00007 0.00006 2.08262 A9 2.09907 0.00004 -0.00013 0.00035 0.00023 2.09929 A10 2.10101 -0.00009 -0.00005 -0.00027 -0.00031 2.10069 A11 2.08848 0.00002 0.00002 0.00007 0.00009 2.08856 A12 2.07594 0.00001 0.00002 0.00009 0.00011 2.07605 A13 2.11868 -0.00003 -0.00004 -0.00016 -0.00020 2.11848 A14 2.09918 0.00004 0.00000 0.00018 0.00019 2.09936 A15 2.08828 -0.00003 0.00000 -0.00018 -0.00018 2.08811 A16 2.09572 -0.00001 -0.00001 0.00000 -0.00001 2.09571 A17 2.09021 -0.00003 -0.00001 -0.00022 -0.00022 2.08998 A18 2.09677 0.00001 0.00000 0.00007 0.00007 2.09684 A19 2.09619 0.00002 0.00001 0.00015 0.00016 2.09635 A20 2.09978 0.00003 0.00000 0.00012 0.00012 2.09989 A21 2.09534 -0.00002 0.00000 -0.00002 -0.00002 2.09532 A22 2.08805 -0.00001 0.00000 -0.00010 -0.00010 2.08795 A23 2.08771 0.00004 0.00003 0.00012 0.00014 2.08785 A24 2.08135 0.00001 -0.00006 0.00019 0.00014 2.08149 A25 2.11398 -0.00004 0.00003 -0.00031 -0.00028 2.11370 D1 -1.04453 -0.00002 -0.00025 -0.00428 -0.00453 -1.04906 D2 1.07862 -0.00001 -0.00026 -0.00412 -0.00438 1.07425 D3 -3.12498 -0.00002 -0.00025 -0.00413 -0.00438 -3.12936 D4 -1.74533 -0.00034 0.00000 0.00000 0.00000 -1.74533 D5 1.43179 -0.00021 0.00077 0.00003 0.00080 1.43258 D6 -3.10252 0.00007 0.00041 0.00053 0.00093 -3.10159 D7 0.02476 0.00007 0.00039 0.00023 0.00061 0.02537 D8 0.00351 -0.00005 -0.00036 0.00051 0.00015 0.00366 D9 3.13078 -0.00005 -0.00038 0.00021 -0.00017 3.13061 D10 3.10545 -0.00007 -0.00043 -0.00021 -0.00065 3.10480 D11 -0.01826 -0.00008 -0.00051 -0.00035 -0.00086 -0.01912 D12 -0.00024 0.00006 0.00033 -0.00019 0.00015 -0.00009 D13 -3.12396 0.00004 0.00026 -0.00032 -0.00006 -3.12402 D14 -0.00636 0.00001 0.00017 -0.00049 -0.00033 -0.00668 D15 3.13423 0.00001 0.00001 -0.00009 -0.00008 3.13415 D16 -3.13328 0.00001 0.00019 -0.00019 0.00000 -3.13328 D17 0.00731 0.00002 0.00003 0.00022 0.00025 0.00756 D18 0.00593 0.00002 0.00005 0.00015 0.00020 0.00613 D19 3.14091 0.00001 -0.00006 0.00042 0.00036 3.14127 D20 -3.13466 0.00002 0.00022 -0.00026 -0.00004 -3.13470 D21 0.00033 0.00000 0.00010 0.00001 0.00011 0.00044 D22 -0.00263 -0.00001 -0.00008 0.00018 0.00010 -0.00253 D23 3.13191 -0.00002 -0.00011 0.00003 -0.00008 3.13183 D24 -3.13761 0.00000 0.00003 -0.00009 -0.00006 -3.13767 D25 -0.00308 -0.00001 0.00001 -0.00024 -0.00024 -0.00332 D26 -0.00021 -0.00003 -0.00011 -0.00016 -0.00027 -0.00048 D27 3.12317 -0.00002 -0.00003 -0.00002 -0.00005 3.12312 D28 -3.13477 -0.00002 -0.00008 -0.00001 -0.00009 -3.13486 D29 -0.01139 0.00000 -0.00001 0.00013 0.00013 -0.01127 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011590 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-7.229444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326679 -0.236212 0.435435 2 8 0 0.792401 0.640392 0.525598 3 6 0 1.653935 0.363977 1.569767 4 6 0 1.573355 1.119900 2.741571 5 6 0 2.471667 0.878773 3.782425 6 6 0 3.441921 -0.118020 3.658616 7 6 0 3.516415 -0.870751 2.484129 8 6 0 2.624852 -0.632945 1.437431 9 1 0 2.682036 -1.198956 0.511937 10 1 0 4.275426 -1.641634 2.378865 11 1 0 4.140126 -0.303505 4.470107 12 1 0 2.413032 1.471942 4.691318 13 1 0 0.816802 1.895558 2.815792 14 1 0 -0.013437 -1.279457 0.291516 15 1 0 -0.953434 -0.177683 1.336261 16 1 0 -0.907000 0.088621 -0.431520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424396 0.000000 3 C 2.360036 1.381642 0.000000 4 C 3.281377 2.397990 1.396795 0.000000 5 C 4.502919 3.672014 2.414447 1.395881 0.000000 6 C 4.960364 4.172643 2.791506 2.421767 1.396537 7 C 4.401040 3.679626 2.414424 2.793644 2.416175 8 C 3.142122 2.410540 1.397872 2.424642 2.794235 9 H 3.159920 2.637064 2.149129 3.402577 3.880374 10 H 5.189557 4.557818 3.398431 3.880569 3.402349 11 H 6.019589 5.259026 3.877970 3.406205 2.157416 12 H 5.341942 4.546553 3.398219 2.151860 1.086910 13 H 3.393831 2.611709 2.144553 1.086060 2.169518 14 H 1.098724 2.095230 2.667383 3.778570 4.797932 15 H 1.098971 2.091497 2.673256 3.169114 4.339486 16 H 1.092657 2.026940 3.261803 4.157427 5.458669 6 7 8 9 10 6 C 0.000000 7 C 1.396987 0.000000 8 C 2.422068 1.395353 0.000000 9 H 3.412834 2.166437 1.086360 0.000000 10 H 2.157288 1.086941 2.151313 2.494049 0.000000 11 H 1.086468 2.157520 3.406128 4.312189 2.486401 12 H 2.157096 3.402550 3.881133 4.967221 4.302360 13 H 3.414102 3.879481 3.400330 4.285191 4.966358 14 H 4.962439 4.175458 2.948164 2.705668 4.783571 15 H 4.971523 4.666637 3.608550 3.865120 5.529120 16 H 5.973694 5.384050 4.060494 3.927995 6.144069 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.314756 2.498999 0.000000 14 H 5.972034 5.728543 4.140288 0.000000 15 H 5.981738 5.030980 3.101786 1.785776 0.000000 16 H 7.046502 6.259365 4.096529 1.786861 1.788330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8111394 1.5480014 1.2541579 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9678450639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766543879 A.U. after 8 cycles Convg = 0.4410D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116011 -0.000141547 -0.000151104 2 8 -0.000086667 0.000262786 0.000174853 3 6 -0.000218807 -0.000266103 0.000034354 4 6 0.000153515 0.000157171 -0.000074883 5 6 0.000019825 -0.000009358 0.000003714 6 6 -0.000009296 0.000010732 0.000010507 7 6 -0.000003125 0.000001292 -0.000017507 8 6 0.000018124 -0.000000031 0.000017698 9 1 0.000002092 0.000000816 0.000002994 10 1 0.000006528 0.000000938 0.000001070 11 1 0.000000948 0.000004454 -0.000002316 12 1 -0.000008121 0.000000530 0.000004217 13 1 0.000005862 -0.000002017 0.000003705 14 1 0.000003443 -0.000018446 -0.000006748 15 1 -0.000000698 0.000003496 0.000009082 16 1 0.000000364 -0.000004711 -0.000009636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266103 RMS 0.000084139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000335520 RMS 0.000052980 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 29 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.51D-07 DEPred=-7.23D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.21D-03 DXMaxT set to 1.41D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00432 0.01658 0.01761 0.01880 0.02243 Eigenvalues --- 0.02281 0.02440 0.02614 0.02728 0.02871 Eigenvalues --- 0.09909 0.10459 0.12495 0.12851 0.13934 Eigenvalues --- 0.14069 0.15739 0.15919 0.18217 0.18998 Eigenvalues --- 0.19962 0.20433 0.21944 0.22897 0.24918 Eigenvalues --- 0.31659 0.33411 0.34016 0.34432 0.35168 Eigenvalues --- 0.35246 0.35347 0.35512 0.35679 0.37166 Eigenvalues --- 0.39822 0.42469 0.45080 0.47078 0.48221 Eigenvalues --- 0.494701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.85759488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04193 -0.04137 -0.00006 -0.00050 Iteration 1 RMS(Cart)= 0.00038361 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69172 0.00001 0.00000 0.00002 0.00001 2.69173 R2 2.07629 0.00002 0.00000 0.00004 0.00004 2.07632 R3 2.07675 0.00001 0.00000 0.00003 0.00003 2.07679 R4 2.06482 0.00001 0.00000 0.00002 0.00001 2.06484 R5 2.61093 -0.00001 -0.00001 -0.00007 -0.00008 2.61085 R6 2.63956 0.00002 0.00001 0.00004 0.00004 2.63960 R7 2.64159 0.00002 0.00000 0.00006 0.00006 2.64166 R8 2.63783 0.00001 0.00000 0.00004 0.00003 2.63787 R9 2.05236 -0.00001 0.00000 -0.00001 -0.00002 2.05234 R10 2.63907 -0.00001 0.00000 -0.00004 -0.00004 2.63903 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.63992 0.00000 0.00000 0.00002 0.00002 2.63994 R13 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 R14 2.63684 -0.00001 0.00000 -0.00004 -0.00004 2.63680 R15 2.05402 0.00000 0.00000 0.00001 0.00002 2.05404 R16 2.05292 0.00000 0.00000 0.00000 -0.00001 2.05292 A1 1.94835 0.00001 0.00002 0.00004 0.00006 1.94841 A2 1.94272 -0.00001 0.00000 -0.00007 -0.00007 1.94264 A3 1.85932 0.00000 0.00000 -0.00003 -0.00003 1.85929 A4 1.89709 0.00001 0.00000 0.00005 0.00005 1.89713 A5 1.90685 0.00000 -0.00001 -0.00002 -0.00003 1.90682 A6 1.90885 0.00001 0.00000 0.00002 0.00002 1.90887 A7 1.99832 0.00004 0.00009 0.00010 0.00019 1.99851 A8 2.08262 0.00003 0.00000 0.00014 0.00014 2.08276 A9 2.09929 -0.00001 0.00001 -0.00005 -0.00003 2.09926 A10 2.10069 -0.00003 -0.00001 -0.00010 -0.00011 2.10059 A11 2.08856 0.00001 0.00000 0.00002 0.00003 2.08859 A12 2.07605 0.00000 0.00000 0.00005 0.00005 2.07610 A13 2.11848 -0.00001 -0.00001 -0.00007 -0.00008 2.11840 A14 2.09936 0.00000 0.00001 0.00003 0.00003 2.09940 A15 2.08811 -0.00001 -0.00001 -0.00005 -0.00006 2.08805 A16 2.09571 0.00000 0.00000 0.00002 0.00002 2.09574 A17 2.08998 0.00000 -0.00001 -0.00002 -0.00003 2.08995 A18 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A19 2.09635 0.00000 0.00001 0.00000 0.00000 2.09635 A20 2.09989 0.00000 0.00000 -0.00001 -0.00001 2.09989 A21 2.09532 0.00000 0.00000 0.00000 -0.00001 2.09532 A22 2.08795 0.00000 0.00000 0.00002 0.00001 2.08796 A23 2.08785 0.00002 0.00000 0.00008 0.00008 2.08794 A24 2.08149 -0.00001 0.00001 -0.00004 -0.00003 2.08146 A25 2.11370 -0.00001 -0.00001 -0.00004 -0.00005 2.11365 D1 -1.04906 0.00000 -0.00018 0.00101 0.00083 -1.04822 D2 1.07425 0.00001 -0.00017 0.00106 0.00088 1.07513 D3 -3.12936 0.00000 -0.00017 0.00103 0.00085 -3.12851 D4 -1.74533 -0.00034 0.00000 0.00000 0.00000 -1.74533 D5 1.43258 -0.00023 0.00000 -0.00004 -0.00004 1.43254 D6 -3.10159 0.00005 0.00002 0.00002 0.00004 -3.10155 D7 0.02537 0.00006 0.00001 -0.00013 -0.00012 0.02525 D8 0.00366 -0.00005 0.00002 0.00006 0.00008 0.00374 D9 3.13061 -0.00004 0.00001 -0.00008 -0.00008 3.13054 D10 3.10480 -0.00005 -0.00001 -0.00001 -0.00002 3.10478 D11 -0.01912 -0.00006 -0.00002 -0.00007 -0.00009 -0.01921 D12 -0.00009 0.00005 -0.00001 -0.00006 -0.00007 -0.00016 D13 -3.12402 0.00004 -0.00001 -0.00012 -0.00013 -3.12415 D14 -0.00668 0.00002 -0.00002 -0.00004 -0.00006 -0.00674 D15 3.13415 0.00001 0.00000 0.00003 0.00003 3.13418 D16 -3.13328 0.00001 -0.00001 0.00011 0.00010 -3.13317 D17 0.00756 0.00001 0.00001 0.00018 0.00019 0.00775 D18 0.00613 0.00001 0.00001 0.00001 0.00002 0.00615 D19 3.14127 0.00000 0.00002 -0.00005 -0.00003 3.14124 D20 -3.13470 0.00001 -0.00001 -0.00005 -0.00007 -3.13477 D21 0.00044 0.00000 0.00000 -0.00012 -0.00012 0.00032 D22 -0.00253 -0.00001 0.00001 -0.00001 -0.00001 -0.00254 D23 3.13183 -0.00002 0.00000 0.00003 0.00003 3.13186 D24 -3.13767 0.00000 0.00000 0.00005 0.00005 -3.13763 D25 -0.00332 0.00000 -0.00001 0.00010 0.00008 -0.00323 D26 -0.00048 -0.00002 -0.00001 0.00004 0.00003 -0.00044 D27 3.12312 -0.00001 0.00000 0.00010 0.00010 3.12321 D28 -3.13486 -0.00001 0.00000 -0.00001 -0.00001 -3.13487 D29 -0.01127 -0.00001 0.00001 0.00005 0.00006 -0.01121 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.837170D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.397 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3954 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.6325 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3094 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.531 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6952 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2544 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.3689 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4951 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.3254 -DE/DX = 0.0 ! ! A9 A(2,3,8) 120.2807 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.361 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6659 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.9488 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3798 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.2847 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6398 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0755 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7471 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1401 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1118 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.315 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0531 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.6306 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6252 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.2608 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1061 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -60.1064 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.5497 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.2994 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -100.0 -DE/DX = -0.0003 ! ! D5 D(1,2,3,8) 82.0809 -DE/DX = -0.0002 ! ! D6 D(2,3,4,5) -177.7079 -DE/DX = 0.0001 ! ! D7 D(2,3,4,13) 1.4535 -DE/DX = 0.0001 ! ! D8 D(8,3,4,5) 0.2095 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 179.3709 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 177.8922 -DE/DX = -0.0001 ! ! D11 D(2,3,8,9) -1.0956 -DE/DX = -0.0001 ! ! D12 D(4,3,8,7) -0.0052 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.993 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.383 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.5734 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.5234 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.4329 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3511 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9815 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.605 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0253 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1449 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4404 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7754 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1901 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0272 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.9414 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.6143 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.6456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04546047 RMS(Int)= 0.01339594 Iteration 2 RMS(Cart)= 0.00134895 RMS(Int)= 0.01335188 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.01335188 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.01335188 Iteration 1 RMS(Cart)= 0.01866264 RMS(Int)= 0.00547087 Iteration 2 RMS(Cart)= 0.00765313 RMS(Int)= 0.00609563 Iteration 3 RMS(Cart)= 0.00313361 RMS(Int)= 0.00665552 Iteration 4 RMS(Cart)= 0.00128281 RMS(Int)= 0.00692240 Iteration 5 RMS(Cart)= 0.00052514 RMS(Int)= 0.00703708 Iteration 6 RMS(Cart)= 0.00021497 RMS(Int)= 0.00708488 Iteration 7 RMS(Cart)= 0.00008800 RMS(Int)= 0.00710459 Iteration 8 RMS(Cart)= 0.00003603 RMS(Int)= 0.00711268 Iteration 9 RMS(Cart)= 0.00001475 RMS(Int)= 0.00711600 Iteration 10 RMS(Cart)= 0.00000604 RMS(Int)= 0.00711736 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00711791 Iteration 12 RMS(Cart)= 0.00000101 RMS(Int)= 0.00711814 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00711824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305738 -0.267541 0.392212 2 8 0 0.741982 0.678772 0.584930 3 6 0 1.605283 0.374574 1.619846 4 6 0 1.587980 1.156095 2.778053 5 6 0 2.511344 0.908213 3.795185 6 6 0 3.452957 -0.113464 3.657987 7 6 0 3.477093 -0.880347 2.490924 8 6 0 2.560104 -0.635652 1.468030 9 1 0 2.582930 -1.209518 0.545849 10 1 0 4.218627 -1.666039 2.371241 11 1 0 4.171794 -0.303249 4.450273 12 1 0 2.496346 1.517882 4.694976 13 1 0 0.857211 1.955239 2.861371 14 1 0 0.088353 -1.268069 0.164257 15 1 0 -0.950309 -0.336464 1.280319 16 1 0 -0.894536 0.089568 -0.456204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424909 0.000000 3 C 2.360381 1.381621 0.000000 4 C 3.362312 2.398612 1.397325 0.000000 5 C 4.571495 3.672741 2.416157 1.395924 0.000000 6 C 4.981648 4.173812 2.793940 2.421611 1.396167 7 C 4.369203 3.680286 2.416046 2.792541 2.415101 8 C 3.083170 2.411047 1.398316 2.423127 2.793125 9 H 3.042257 2.637472 2.149095 3.401292 3.879187 10 H 5.132468 4.558082 3.399744 3.879463 3.401353 11 H 6.042966 5.260120 3.880431 3.406185 2.157284 12 H 5.436284 4.546909 3.399643 2.151886 1.086990 13 H 3.519936 2.612438 2.144644 1.086093 2.168969 14 H 1.099240 2.096280 2.667976 3.867478 4.877574 15 H 1.099526 2.092395 2.674304 3.303612 4.456098 16 H 1.092712 2.027143 3.261948 4.214355 5.508585 6 7 8 9 10 6 C 0.000000 7 C 1.396684 0.000000 8 C 2.421937 1.395370 0.000000 9 H 3.412285 2.165918 1.086398 0.000000 10 H 2.156955 1.086972 2.151322 2.493185 0.000000 11 H 1.086491 2.157476 3.406144 4.311652 2.486316 12 H 2.156790 3.401648 3.880072 4.966031 4.301552 13 H 3.413507 3.878345 3.399112 4.284325 4.965179 14 H 4.985963 4.128834 2.865193 2.524273 4.699822 15 H 5.009170 4.622040 3.528136 3.712876 5.447548 16 H 5.989030 5.360731 4.020343 3.845062 6.100904 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.314144 2.498030 0.000000 14 H 5.997943 5.838440 4.272621 0.000000 15 H 6.023757 5.194026 3.319451 1.786702 0.000000 16 H 7.063677 6.330310 4.189946 1.787239 1.788890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8492091 1.5441835 1.2451160 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8316854411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766540505 A.U. after 13 cycles Convg = 0.2635D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140503 -0.000528845 -0.000419392 2 8 -0.002044632 -0.000326538 0.002633460 3 6 0.004312440 0.002669316 -0.002057016 4 6 -0.001707379 -0.000298959 -0.000356137 5 6 0.000017155 -0.000093384 -0.000214111 6 6 0.000296750 0.000252195 0.000231863 7 6 -0.000423889 -0.000439588 -0.000391797 8 6 -0.000645303 -0.001308588 0.001013116 9 1 0.000385582 -0.000169803 0.000114251 10 1 0.000016633 0.000034228 -0.000061417 11 1 -0.000043734 -0.000044718 0.000002386 12 1 -0.000080667 -0.000001426 -0.000100442 13 1 -0.000121057 -0.000178610 -0.000008749 14 1 -0.000550336 0.000388001 -0.000034416 15 1 0.000337394 0.000170021 -0.000340995 16 1 0.000110539 -0.000123301 -0.000010603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312440 RMS 0.001017847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002230152 RMS 0.000538886 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 30 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00432 0.01658 0.01761 0.01880 0.02244 Eigenvalues --- 0.02282 0.02441 0.02613 0.02728 0.02871 Eigenvalues --- 0.09908 0.10460 0.12495 0.12853 0.13932 Eigenvalues --- 0.14068 0.15739 0.15918 0.18213 0.18986 Eigenvalues --- 0.19955 0.20429 0.21936 0.22894 0.24881 Eigenvalues --- 0.31645 0.33410 0.34015 0.34431 0.35168 Eigenvalues --- 0.35246 0.35347 0.35512 0.35678 0.37166 Eigenvalues --- 0.39824 0.42461 0.45076 0.47078 0.48217 Eigenvalues --- 0.494691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.33791656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00186 0.99814 Iteration 1 RMS(Cart)= 0.07652515 RMS(Int)= 0.00326125 Iteration 2 RMS(Cart)= 0.00390547 RMS(Int)= 0.00111834 Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00111832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111832 Iteration 1 RMS(Cart)= 0.04544924 RMS(Int)= 0.01339196 Iteration 2 RMS(Cart)= 0.01882489 RMS(Int)= 0.01491226 Iteration 3 RMS(Cart)= 0.00772148 RMS(Int)= 0.01628385 Iteration 4 RMS(Cart)= 0.00316229 RMS(Int)= 0.01693848 Iteration 5 RMS(Cart)= 0.00129483 RMS(Int)= 0.01721994 Iteration 6 RMS(Cart)= 0.00053017 RMS(Int)= 0.01733729 Iteration 7 RMS(Cart)= 0.00021708 RMS(Int)= 0.01738568 Iteration 8 RMS(Cart)= 0.00008889 RMS(Int)= 0.01740556 Iteration 9 RMS(Cart)= 0.00003639 RMS(Int)= 0.01741370 Iteration 10 RMS(Cart)= 0.00001490 RMS(Int)= 0.01741704 Iteration 11 RMS(Cart)= 0.00000610 RMS(Int)= 0.01741841 Iteration 12 RMS(Cart)= 0.00000250 RMS(Int)= 0.01741897 Iteration 13 RMS(Cart)= 0.00000102 RMS(Int)= 0.01741920 Iteration 14 RMS(Cart)= 0.00000042 RMS(Int)= 0.01741929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69269 0.00013 -0.00096 0.00000 0.00467 2.69735 R2 2.07726 -0.00055 -0.00095 0.00000 0.00466 2.08192 R3 2.07780 -0.00049 -0.00101 0.00000 0.00505 2.08285 R4 2.06493 -0.00009 -0.00009 0.00000 0.00049 2.06542 R5 2.61089 -0.00020 0.00032 -0.00036 0.00023 2.61112 R6 2.64056 -0.00087 -0.00118 0.00022 0.00092 2.64149 R7 2.64243 0.00064 -0.00095 0.00017 0.00004 2.64248 R8 2.63791 -0.00006 -0.00002 -0.00002 0.00027 2.63818 R9 2.05242 -0.00005 -0.00001 -0.00006 0.00041 2.05283 R10 2.63837 0.00020 0.00076 -0.00010 0.00058 2.63895 R11 2.05411 -0.00008 -0.00016 0.00002 0.00067 2.05478 R12 2.63935 0.00031 0.00060 -0.00001 0.00080 2.64016 R13 2.05317 -0.00002 -0.00002 -0.00003 0.00023 2.05340 R14 2.63687 -0.00042 -0.00003 -0.00004 0.00027 2.63714 R15 2.05408 -0.00001 -0.00008 0.00004 0.00023 2.05431 R16 2.05300 0.00000 -0.00003 -0.00004 0.00037 2.05336 A1 1.94864 0.00064 -0.00064 0.00041 0.00118 1.94982 A2 1.94275 -0.00031 0.00005 -0.00015 0.00048 1.94323 A3 1.85894 -0.00008 0.00048 -0.00014 -0.00175 1.85719 A4 1.89717 -0.00003 -0.00006 0.00002 0.00018 1.89735 A5 1.90671 -0.00028 0.00037 -0.00026 -0.00057 1.90614 A6 1.90895 0.00004 -0.00018 0.00011 0.00042 1.90937 A7 1.99822 0.00184 -0.00194 0.00224 -0.00143 1.99679 A8 2.08288 -0.00223 -0.00032 0.00016 -0.00059 2.08229 A9 2.09949 0.00185 -0.00043 0.00019 -0.00013 2.09937 A10 2.09730 0.00048 0.00370 -0.00041 0.00076 2.09806 A11 2.09030 -0.00029 -0.00182 0.00011 -0.00037 2.08993 A12 2.07539 0.00005 0.00055 0.00016 0.00042 2.07581 A13 2.11745 0.00024 0.00123 -0.00027 -0.00005 2.11739 A14 2.09955 0.00018 -0.00037 0.00022 -0.00022 2.09933 A15 2.08798 -0.00019 0.00030 -0.00023 0.00006 2.08803 A16 2.09565 0.00001 0.00008 0.00001 0.00016 2.09581 A17 2.08928 -0.00005 0.00092 -0.00025 0.00030 2.08958 A18 2.09714 0.00004 -0.00037 0.00009 -0.00029 2.09685 A19 2.09669 0.00001 -0.00050 0.00016 -0.00001 2.09668 A20 2.10006 -0.00010 -0.00029 0.00011 0.00002 2.10008 A21 2.09518 0.00010 0.00016 -0.00003 0.00003 2.09521 A22 2.08789 0.00000 0.00015 -0.00009 -0.00007 2.08782 A23 2.08960 -0.00020 -0.00188 0.00022 -0.00046 2.08914 A24 2.08074 0.00054 0.00061 0.00012 0.00021 2.08096 A25 2.11276 -0.00033 0.00122 -0.00033 0.00022 2.11297 D1 -1.04844 -0.00004 0.00391 -0.00368 -0.00108 -1.04952 D2 1.07520 0.00016 0.00342 -0.00347 0.00032 1.07552 D3 -3.12851 0.00000 0.00352 -0.00351 0.00003 -3.12847 D4 -1.91986 0.00036 0.17421 0.00000 0.00000 -1.91986 D5 1.31147 -0.00096 0.12009 0.00067 -0.00062 1.31086 D6 -3.07340 -0.00076 -0.02907 0.00092 0.00012 -3.07327 D7 0.05687 -0.00075 -0.03205 0.00044 -0.00001 0.05685 D8 -0.02143 0.00063 0.02489 0.00028 0.00069 -0.02074 D9 3.10883 0.00064 0.02191 -0.00020 0.00055 3.10939 D10 3.07615 0.00065 0.02925 -0.00061 -0.00111 3.07503 D11 -0.05121 0.00074 0.03288 -0.00088 0.00099 -0.05022 D12 0.02504 -0.00055 -0.02523 0.00003 -0.00166 0.02338 D13 -3.10231 -0.00046 -0.02160 -0.00023 0.00043 -3.10188 D14 0.00325 -0.00029 -0.00959 -0.00040 0.00050 0.00375 D15 3.14093 -0.00015 -0.00669 -0.00006 -0.00031 3.14062 D16 -3.12673 -0.00029 -0.00653 0.00008 0.00063 -3.12609 D17 0.01095 -0.00015 -0.00364 0.00043 -0.00017 0.01078 D18 0.01120 -0.00014 -0.00526 0.00022 -0.00072 0.01048 D19 3.13961 0.00010 0.00130 0.00033 -0.00138 3.13822 D20 -3.12647 -0.00028 -0.00817 -0.00013 0.00009 -3.12638 D21 0.00194 -0.00004 -0.00161 -0.00001 -0.00057 0.00137 D22 -0.00755 0.00023 0.00491 0.00010 -0.00026 -0.00781 D23 3.12351 0.00019 0.00838 -0.00004 -0.00303 3.12048 D24 -3.13596 -0.00001 -0.00165 -0.00002 0.00040 -3.13556 D25 -0.00491 -0.00005 0.00182 -0.00015 -0.00237 -0.00727 D26 -0.01051 0.00013 0.01029 -0.00023 0.00145 -0.00906 D27 3.11657 0.00004 0.00658 0.00005 -0.00069 3.11589 D28 3.14158 0.00016 -6.26467 -0.00009 0.00421 -3.13740 D29 -0.01452 0.00008 0.00313 0.00018 0.00207 -0.01245 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.005519 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-1.729141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306056 -0.267971 0.392047 2 8 0 0.743355 0.680262 0.584392 3 6 0 1.606042 0.375009 1.619674 4 6 0 1.588172 1.156830 2.778260 5 6 0 2.510981 0.908201 3.795907 6 6 0 3.452587 -0.113860 3.658402 7 6 0 3.476810 -0.880966 2.490979 8 6 0 2.559676 -0.636388 1.467989 9 1 0 2.582796 -1.209809 0.545309 10 1 0 4.220158 -1.664935 2.370139 11 1 0 4.171794 -0.303330 4.450591 12 1 0 2.496086 1.518035 4.696015 13 1 0 0.857749 1.956604 2.861400 14 1 0 0.087813 -1.270990 0.162746 15 1 0 -0.952426 -0.336923 1.282156 16 1 0 -0.894114 0.090233 -0.456754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427378 0.000000 3 C 2.361485 1.381744 0.000000 4 C 3.363357 2.398727 1.397815 0.000000 5 C 4.572236 3.672912 2.416444 1.396065 0.000000 6 C 4.981990 4.173740 2.793767 2.421848 1.396473 7 C 4.369366 3.680256 2.415868 2.793224 2.415943 8 C 3.083149 2.411086 1.398339 2.424100 2.794160 9 H 3.042370 2.637696 2.149408 3.402400 3.880401 10 H 5.133320 4.558180 3.399731 3.880241 3.402224 11 H 6.043524 5.260147 3.880377 3.406445 2.157480 12 H 5.437459 4.547457 3.400377 2.152338 1.087343 13 H 3.521489 2.612833 2.145523 1.086309 2.169246 14 H 1.101707 2.101168 2.671511 3.871215 4.880623 15 H 1.102199 2.096953 2.677036 3.305187 4.456957 16 H 1.092971 2.028158 3.262427 4.214818 5.508981 6 7 8 9 10 6 C 0.000000 7 C 1.397110 0.000000 8 C 2.422444 1.395515 0.000000 9 H 3.413062 2.166340 1.086593 0.000000 10 H 2.157457 1.087095 2.151507 2.493612 0.000000 11 H 1.086610 2.157950 3.406724 4.312523 2.486883 12 H 2.157456 3.402824 3.881460 4.967596 4.302722 13 H 3.413974 3.879239 3.400259 4.285584 4.966153 14 H 4.988013 4.130144 2.866442 2.524884 4.701495 15 H 5.010034 4.623350 3.529741 3.715194 5.450041 16 H 5.989155 5.360721 4.020110 3.844885 6.101452 11 12 13 14 15 11 H 0.000000 12 H 2.487087 0.000000 13 H 4.314595 2.498460 0.000000 14 H 6.000074 5.842000 4.277020 0.000000 15 H 6.024761 5.194953 3.321297 1.790993 0.000000 16 H 7.064019 6.331121 4.190765 1.789103 1.791555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8433312 1.5439106 1.2448784 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7214496118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766523231 A.U. after 8 cycles Convg = 0.9543D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439956 -0.000850393 0.000299442 2 8 -0.003167090 -0.001656622 0.002578359 3 6 0.004104793 0.002866510 -0.001833098 4 6 -0.001576280 -0.000519577 -0.000499208 5 6 0.000085266 -0.000144234 -0.000245153 6 6 0.000229424 0.000232934 0.000067271 7 6 -0.000373839 -0.000192902 -0.000244913 8 6 -0.000479644 -0.001156500 0.001098582 9 1 0.000364068 -0.000095149 0.000245300 10 1 -0.000122706 0.000010295 0.000029803 11 1 -0.000097315 -0.000056831 -0.000066603 12 1 -0.000066842 -0.000156572 -0.000291922 13 1 -0.000025867 -0.000312402 -0.000068766 14 1 -0.000931943 0.001922109 0.000419164 15 1 0.001468287 0.000331506 -0.001691291 16 1 0.000149733 -0.000222172 0.000203032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104793 RMS 0.001168159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002250091 RMS 0.000686672 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 30 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.73D-05 DEPred=-1.73D-05 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.15D-02 DXMaxT set to 7.07D-02 ITU= -1 0 Eigenvalues --- 0.00432 0.01658 0.01760 0.01882 0.02244 Eigenvalues --- 0.02282 0.02442 0.02610 0.02730 0.02871 Eigenvalues --- 0.09906 0.10464 0.12496 0.12851 0.13926 Eigenvalues --- 0.14069 0.15742 0.15918 0.18215 0.18957 Eigenvalues --- 0.19941 0.20430 0.21936 0.22843 0.24872 Eigenvalues --- 0.31472 0.33464 0.34142 0.34431 0.35168 Eigenvalues --- 0.35248 0.35348 0.35508 0.35712 0.37097 Eigenvalues --- 0.39860 0.42466 0.45081 0.47107 0.48217 Eigenvalues --- 0.495161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.46823606D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.10197 1.10197 Iteration 1 RMS(Cart)= 0.01268022 RMS(Int)= 0.00020135 Iteration 2 RMS(Cart)= 0.00030188 RMS(Int)= 0.00010322 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010322 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69735 -0.00152 -0.00514 -0.00087 -0.00601 2.69134 R2 2.08192 -0.00217 -0.00514 -0.00130 -0.00644 2.07548 R3 2.08285 -0.00225 -0.00557 -0.00088 -0.00644 2.07641 R4 2.06542 -0.00031 -0.00054 -0.00021 -0.00075 2.06466 R5 2.61112 -0.00018 -0.00026 -0.00177 -0.00203 2.60909 R6 2.64149 -0.00131 -0.00102 -0.00129 -0.00228 2.63921 R7 2.64248 0.00055 -0.00005 0.00061 0.00060 2.64308 R8 2.63818 -0.00019 -0.00029 -0.00002 -0.00032 2.63786 R9 2.05283 -0.00022 -0.00045 -0.00034 -0.00079 2.05203 R10 2.63895 -0.00009 -0.00064 0.00030 -0.00038 2.63858 R11 2.05478 -0.00033 -0.00073 -0.00008 -0.00082 2.05396 R12 2.64016 -0.00013 -0.00089 0.00092 0.00000 2.64015 R13 2.05340 -0.00010 -0.00025 -0.00008 -0.00033 2.05307 R14 2.63714 -0.00053 -0.00030 -0.00054 -0.00083 2.63631 R15 2.05431 -0.00009 -0.00026 -0.00003 -0.00029 2.05402 R16 2.05336 -0.00015 -0.00041 0.00007 -0.00034 2.05302 A1 1.94982 0.00032 -0.00130 0.00456 0.00326 1.95309 A2 1.94323 -0.00050 -0.00053 -0.00211 -0.00265 1.94058 A3 1.85719 0.00017 0.00193 -0.00136 0.00057 1.85776 A4 1.89735 0.00006 -0.00020 0.00048 0.00029 1.89764 A5 1.90614 -0.00013 0.00063 -0.00223 -0.00160 1.90454 A6 1.90937 0.00008 -0.00047 0.00054 0.00008 1.90945 A7 1.99679 0.00202 0.00158 0.00861 0.01019 2.00698 A8 2.08229 -0.00212 0.00065 -0.01024 -0.01001 2.07228 A9 2.09937 0.00193 0.00014 0.01170 0.01145 2.11082 A10 2.09806 0.00029 -0.00084 0.00246 0.00135 2.09941 A11 2.08993 -0.00021 0.00041 -0.00089 -0.00044 2.08949 A12 2.07581 -0.00004 -0.00047 -0.00124 -0.00173 2.07408 A13 2.11739 0.00025 0.00006 0.00213 0.00216 2.11955 A14 2.09933 0.00025 0.00024 0.00023 0.00044 2.09977 A15 2.08803 -0.00020 -0.00006 -0.00045 -0.00051 2.08752 A16 2.09581 -0.00005 -0.00018 0.00025 0.00007 2.09588 A17 2.08958 -0.00012 -0.00033 -0.00031 -0.00070 2.08888 A18 2.09685 0.00011 0.00032 0.00037 0.00071 2.09756 A19 2.09668 0.00002 0.00001 0.00003 0.00006 2.09673 A20 2.10008 -0.00010 -0.00002 0.00089 0.00087 2.10095 A21 2.09521 0.00007 -0.00003 0.00010 0.00007 2.09527 A22 2.08782 0.00003 0.00008 -0.00098 -0.00089 2.08693 A23 2.08914 -0.00010 0.00051 -0.00188 -0.00131 2.08783 A24 2.08096 0.00048 -0.00024 0.00538 0.00511 2.08607 A25 2.11297 -0.00038 -0.00024 -0.00358 -0.00384 2.10913 D1 -1.04952 0.00010 0.00119 0.00389 0.00508 -1.04444 D2 1.07552 0.00004 -0.00035 0.00623 0.00587 1.08139 D3 -3.12847 -0.00003 -0.00004 0.00488 0.00484 -3.12363 D4 -1.91986 0.00035 0.00000 0.00000 0.00000 -1.91986 D5 1.31086 -0.00093 0.00068 -0.05058 -0.04990 1.26096 D6 -3.07327 -0.00076 -0.00014 -0.02486 -0.02471 -3.09799 D7 0.05685 -0.00075 0.00001 -0.02586 -0.02561 0.03124 D8 -0.02074 0.00061 -0.00076 0.02617 0.02538 0.00465 D9 3.10939 0.00062 -0.00061 0.02517 0.02449 3.13387 D10 3.07503 0.00067 0.00123 0.02715 0.02866 3.10370 D11 -0.05022 0.00070 -0.00109 0.03232 0.03147 -0.01875 D12 0.02338 -0.00050 0.00183 -0.02324 -0.02144 0.00194 D13 -3.10188 -0.00047 -0.00048 -0.01808 -0.01863 -3.12051 D14 0.00375 -0.00030 -0.00055 -0.01283 -0.01331 -0.00956 D15 3.14062 -0.00013 0.00034 -0.00606 -0.00572 3.13491 D16 -3.12609 -0.00031 -0.00070 -0.01178 -0.01237 -3.13846 D17 0.01078 -0.00014 0.00019 -0.00501 -0.00477 0.00601 D18 0.01048 -0.00012 0.00079 -0.00339 -0.00262 0.00786 D19 3.13822 0.00014 0.00152 0.00421 0.00571 -3.13926 D20 -3.12638 -0.00028 -0.00010 -0.01018 -0.01025 -3.13663 D21 0.00137 -0.00003 0.00063 -0.00258 -0.00193 -0.00055 D22 -0.00781 0.00023 0.00029 0.00634 0.00660 -0.00121 D23 3.12048 0.00025 0.00334 0.00702 0.01038 3.13086 D24 -3.13556 -0.00003 -0.00044 -0.00126 -0.00173 -3.13729 D25 -0.00727 0.00000 0.00261 -0.00058 0.00206 -0.00522 D26 -0.00906 0.00009 -0.00160 0.00696 0.00540 -0.00366 D27 3.11589 0.00006 0.00076 0.00178 0.00264 3.11853 D28 -3.13740 0.00006 -0.00464 0.00627 0.00162 -3.13578 D29 -0.01245 0.00004 -0.00228 0.00109 -0.00114 -0.01359 Item Value Threshold Converged? Maximum Force 0.002250 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.045542 0.001800 NO RMS Displacement 0.012624 0.001200 NO Predicted change in Energy=-1.548729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301398 -0.270498 0.395883 2 8 0 0.732087 0.689084 0.594490 3 6 0 1.618200 0.390234 1.610238 4 6 0 1.591458 1.162726 2.773449 5 6 0 2.512769 0.912324 3.791783 6 6 0 3.451206 -0.112685 3.656596 7 6 0 3.471262 -0.883105 2.491278 8 6 0 2.559187 -0.634363 1.465375 9 1 0 2.581693 -1.214679 0.547212 10 1 0 4.205689 -1.675991 2.375551 11 1 0 4.165915 -0.307188 4.451394 12 1 0 2.494341 1.518714 4.693628 13 1 0 0.855651 1.956829 2.857977 14 1 0 0.101829 -1.261558 0.147954 15 1 0 -0.936086 -0.361023 1.288248 16 1 0 -0.902382 0.091179 -0.441805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424195 0.000000 3 C 2.365603 1.380671 0.000000 4 C 3.360037 2.389711 1.396610 0.000000 5 C 4.566261 3.666518 2.414948 1.395895 0.000000 6 C 4.973850 4.172880 2.792923 2.421835 1.396274 7 C 4.358776 3.684109 2.414842 2.792617 2.415282 8 C 3.075574 2.418315 1.398657 2.424271 2.794024 9 H 3.037531 2.654730 2.152693 3.404226 3.880223 10 H 5.119407 4.564172 3.398542 3.879542 3.401627 11 H 6.033688 5.259224 3.879358 3.406461 2.157588 12 H 5.430289 4.538365 3.398291 2.151514 1.086909 13 H 3.515914 2.597272 2.143025 1.085890 2.170029 14 H 1.098299 2.098004 2.676952 3.871611 4.880152 15 H 1.098790 2.089695 2.681873 3.303954 4.447888 16 H 1.092572 2.025559 3.263993 4.207768 5.500983 6 7 8 9 10 6 C 0.000000 7 C 1.397110 0.000000 8 C 2.422663 1.395074 0.000000 9 H 3.411555 2.163484 1.086414 0.000000 10 H 2.157371 1.086943 2.150437 2.488572 0.000000 11 H 1.086437 2.157841 3.406601 4.309980 2.486830 12 H 2.156962 3.401977 3.880923 4.967074 4.302131 13 H 3.414320 3.878288 3.399361 4.286878 4.965166 14 H 4.984857 4.121586 2.857897 2.512236 4.687815 15 H 4.991901 4.598322 3.510417 3.694947 5.417493 16 H 5.982656 5.355461 4.018234 3.849961 6.095308 11 12 13 14 15 11 H 0.000000 12 H 2.487319 0.000000 13 H 4.315392 2.499373 0.000000 14 H 5.995599 5.840991 4.274399 0.000000 15 H 6.003233 5.186314 3.323674 1.785638 0.000000 16 H 7.056184 6.320463 4.178504 1.784980 1.788492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8355723 1.5477670 1.2471010 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9183147114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766679386 A.U. after 11 cycles Convg = 0.7104D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215516 -0.000228368 -0.000346751 2 8 -0.000171652 0.000369403 0.000411906 3 6 -0.000323294 -0.000469244 -0.000021361 4 6 0.000306954 0.000305196 -0.000069003 5 6 -0.000019530 0.000031758 -0.000045748 6 6 0.000026862 -0.000036804 0.000000219 7 6 0.000005355 0.000047000 0.000022223 8 6 -0.000009923 -0.000000019 0.000001093 9 1 -0.000005529 0.000000068 0.000033815 10 1 0.000011266 -0.000011098 0.000005846 11 1 0.000005865 0.000003114 -0.000009184 12 1 -0.000009561 0.000002073 0.000009046 13 1 -0.000001724 -0.000006665 0.000008332 14 1 -0.000021136 -0.000011643 -0.000019995 15 1 0.000002733 0.000019246 0.000027639 16 1 -0.000012201 -0.000014018 -0.000008079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469244 RMS 0.000150314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000594954 RMS 0.000097937 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 30 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.55D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.1889D-01 2.8427D-01 Trust test= 1.01D+00 RLast= 9.48D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 0 Eigenvalues --- 0.00432 0.01657 0.01761 0.01881 0.02244 Eigenvalues --- 0.02276 0.02447 0.02611 0.02732 0.02875 Eigenvalues --- 0.09897 0.10465 0.12493 0.12837 0.13923 Eigenvalues --- 0.14052 0.15742 0.15917 0.18087 0.18966 Eigenvalues --- 0.19942 0.20443 0.21917 0.22807 0.24859 Eigenvalues --- 0.31494 0.33468 0.34177 0.34437 0.35172 Eigenvalues --- 0.35256 0.35349 0.35511 0.35715 0.37087 Eigenvalues --- 0.39868 0.42475 0.45103 0.47118 0.48225 Eigenvalues --- 0.495111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.75057004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00993 0.00485 -0.01478 Iteration 1 RMS(Cart)= 0.00099526 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69134 0.00006 0.00001 0.00007 0.00008 2.69141 R2 2.07548 0.00000 0.00000 0.00001 0.00002 2.07550 R3 2.07641 0.00002 0.00001 0.00002 0.00003 2.07644 R4 2.06466 0.00001 0.00000 0.00001 0.00001 2.06467 R5 2.60909 -0.00002 -0.00002 -0.00024 -0.00026 2.60883 R6 2.63921 0.00010 -0.00001 0.00029 0.00029 2.63950 R7 2.64308 0.00000 0.00001 -0.00003 -0.00002 2.64306 R8 2.63786 -0.00002 0.00000 -0.00009 -0.00009 2.63777 R9 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05203 R10 2.63858 0.00002 0.00000 0.00008 0.00009 2.63866 R11 2.05396 0.00001 0.00000 0.00002 0.00003 2.05399 R12 2.64015 -0.00003 0.00001 -0.00012 -0.00010 2.64005 R13 2.05307 0.00000 0.00000 -0.00001 -0.00001 2.05305 R14 2.63631 0.00002 0.00000 0.00007 0.00007 2.63637 R15 2.05402 0.00002 0.00000 0.00004 0.00004 2.05407 R16 2.05302 -0.00003 0.00000 -0.00008 -0.00008 2.05295 A1 1.95309 0.00005 0.00005 0.00022 0.00027 1.95336 A2 1.94058 -0.00005 -0.00002 -0.00026 -0.00028 1.94030 A3 1.85776 0.00001 -0.00002 -0.00003 -0.00005 1.85771 A4 1.89764 0.00001 0.00001 0.00016 0.00017 1.89781 A5 1.90454 -0.00002 -0.00002 -0.00012 -0.00014 1.90440 A6 1.90945 0.00000 0.00001 0.00002 0.00003 1.90947 A7 2.00698 0.00020 0.00008 0.00091 0.00099 2.00797 A8 2.07228 0.00001 -0.00011 0.00011 0.00000 2.07228 A9 2.11082 0.00004 0.00011 0.00013 0.00024 2.11106 A10 2.09941 -0.00005 0.00002 -0.00025 -0.00023 2.09918 A11 2.08949 0.00001 -0.00001 0.00009 0.00008 2.08957 A12 2.07408 0.00000 -0.00001 0.00002 0.00001 2.07408 A13 2.11955 -0.00001 0.00002 -0.00011 -0.00009 2.11946 A14 2.09977 0.00001 0.00000 0.00007 0.00007 2.09984 A15 2.08752 -0.00001 0.00000 -0.00005 -0.00005 2.08747 A16 2.09588 0.00000 0.00000 -0.00002 -0.00002 2.09586 A17 2.08888 -0.00001 0.00000 -0.00011 -0.00011 2.08877 A18 2.09756 0.00001 0.00000 0.00008 0.00008 2.09764 A19 2.09673 0.00000 0.00000 0.00003 0.00003 2.09677 A20 2.10095 0.00002 0.00001 0.00007 0.00008 2.10103 A21 2.09527 -0.00001 0.00000 -0.00003 -0.00003 2.09525 A22 2.08693 0.00000 -0.00001 -0.00004 -0.00005 2.08688 A23 2.08783 0.00002 -0.00002 0.00013 0.00011 2.08794 A24 2.08607 0.00000 0.00005 0.00000 0.00005 2.08612 A25 2.10913 -0.00002 -0.00003 -0.00012 -0.00016 2.10897 D1 -1.04444 -0.00001 0.00003 -0.00153 -0.00150 -1.04594 D2 1.08139 0.00000 0.00006 -0.00136 -0.00129 1.08010 D3 -3.12363 -0.00001 0.00005 -0.00150 -0.00145 -3.12508 D4 -1.91986 -0.00059 0.00000 0.00000 0.00000 -1.91986 D5 1.26096 -0.00042 -0.00050 0.00024 -0.00026 1.26069 D6 -3.09799 0.00010 -0.00024 0.00057 0.00033 -3.09766 D7 0.03124 0.00011 -0.00025 0.00058 0.00033 0.03157 D8 0.00465 -0.00008 0.00026 0.00034 0.00060 0.00524 D9 3.13387 -0.00006 0.00025 0.00035 0.00060 3.13448 D10 3.10370 -0.00010 0.00027 -0.00064 -0.00037 3.10332 D11 -0.01875 -0.00012 0.00033 -0.00084 -0.00051 -0.01926 D12 0.00194 0.00008 -0.00024 -0.00041 -0.00064 0.00129 D13 -3.12051 0.00006 -0.00018 -0.00061 -0.00078 -3.12129 D14 -0.00956 0.00003 -0.00012 -0.00009 -0.00021 -0.00978 D15 3.13491 0.00003 -0.00006 0.00022 0.00016 3.13507 D16 -3.13846 0.00002 -0.00011 -0.00010 -0.00022 -3.13868 D17 0.00601 0.00001 -0.00005 0.00021 0.00016 0.00617 D18 0.00786 0.00002 -0.00004 -0.00009 -0.00013 0.00773 D19 -3.13926 0.00000 0.00004 -0.00006 -0.00002 -3.13928 D20 -3.13663 0.00002 -0.00010 -0.00040 -0.00050 -3.13713 D21 -0.00055 0.00000 -0.00003 -0.00037 -0.00039 -0.00095 D22 -0.00121 -0.00002 0.00006 0.00002 0.00008 -0.00113 D23 3.13086 -0.00002 0.00006 0.00032 0.00038 3.13124 D24 -3.13729 0.00000 -0.00001 -0.00001 -0.00002 -3.13731 D25 -0.00522 0.00000 -0.00001 0.00028 0.00027 -0.00495 D26 -0.00366 -0.00003 0.00008 0.00023 0.00030 -0.00336 D27 3.11853 -0.00001 0.00002 0.00043 0.00045 3.11897 D28 -3.13578 -0.00002 0.00008 -0.00007 0.00001 -3.13577 D29 -0.01359 -0.00001 0.00002 0.00014 0.00016 -0.01343 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004833 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-2.015110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301832 -0.270406 0.395190 2 8 0 0.732113 0.688542 0.594743 3 6 0 1.618240 0.389858 1.610342 4 6 0 1.591489 1.162480 2.773647 5 6 0 2.513071 0.912571 3.791793 6 6 0 3.451808 -0.112239 3.656715 7 6 0 3.471645 -0.882972 2.491666 8 6 0 2.559228 -0.634780 1.465886 9 1 0 2.581493 -1.215756 0.548183 10 1 0 4.206036 -1.675945 2.376086 11 1 0 4.166766 -0.306361 4.451372 12 1 0 2.494429 1.518983 4.693635 13 1 0 0.855406 1.956304 2.858327 14 1 0 0.100648 -1.261312 0.145397 15 1 0 -0.935984 -0.361808 1.287866 16 1 0 -0.903135 0.092841 -0.441597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424235 0.000000 3 C 2.366267 1.380534 0.000000 4 C 3.360787 2.389722 1.396761 0.000000 5 C 4.567278 3.666488 2.415095 1.395847 0.000000 6 C 4.975176 4.172969 2.793155 2.421880 1.396320 7 C 4.359997 3.684157 2.414941 2.792557 2.415196 8 C 3.076495 2.418351 1.398645 2.424233 2.793970 9 H 3.038199 2.654944 2.152681 3.404234 3.880137 10 H 5.120582 4.564223 3.398617 3.879506 3.401584 11 H 6.035087 5.259303 3.879583 3.406510 2.157672 12 H 5.431171 4.538315 3.398430 2.151452 1.086923 13 H 3.516317 2.597352 2.143161 1.085885 2.169929 14 H 1.098308 2.098235 2.678714 3.873639 4.882802 15 H 1.098806 2.089546 2.681987 3.304409 4.448559 16 H 1.092578 2.025560 3.264353 4.207740 5.501274 6 7 8 9 10 6 C 0.000000 7 C 1.397055 0.000000 8 C 2.422701 1.395109 0.000000 9 H 3.411476 2.163387 1.086374 0.000000 10 H 2.157324 1.086966 2.150457 2.488402 0.000000 11 H 1.086429 2.157805 3.406636 4.309870 2.486787 12 H 2.157003 3.401912 3.880884 4.967006 4.302115 13 H 3.414323 3.878226 3.399356 4.286970 4.965130 14 H 4.987985 4.124529 2.860218 2.513743 4.690640 15 H 4.992640 4.598689 3.510372 3.694456 5.417707 16 H 5.983623 5.356766 4.019438 3.851587 6.096849 11 12 13 14 15 11 H 0.000000 12 H 2.487426 0.000000 13 H 4.315386 2.499200 0.000000 14 H 5.998889 5.843517 4.275828 0.000000 15 H 6.004074 5.186942 3.324014 1.785764 0.000000 16 H 7.057224 6.320437 4.177854 1.784901 1.788527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8367338 1.5473007 1.2467477 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9027637901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766679582 A.U. after 7 cycles Convg = 0.8487D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248939 -0.000211278 -0.000268141 2 8 -0.000210911 0.000428763 0.000306076 3 6 -0.000334075 -0.000512880 0.000137493 4 6 0.000301122 0.000280551 -0.000166558 5 6 -0.000007904 0.000006795 -0.000007809 6 6 -0.000001748 -0.000000304 -0.000003959 7 6 0.000002049 0.000008774 0.000004501 8 6 -0.000001798 0.000003466 0.000000906 9 1 -0.000000404 -0.000001365 -0.000001752 10 1 0.000003356 0.000001698 0.000001817 11 1 0.000004677 0.000005147 -0.000003236 12 1 -0.000000818 0.000005423 -0.000002099 13 1 -0.000000588 0.000001741 -0.000002127 14 1 0.000003094 -0.000004722 0.000001557 15 1 -0.000001423 -0.000004681 0.000003289 16 1 -0.000003567 -0.000007128 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512880 RMS 0.000150814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000609869 RMS 0.000094903 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 30 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.96D-07 DEPred=-2.02D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 3.34D-03 DXMaxT set to 1.19D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00428 0.01673 0.01758 0.01878 0.02245 Eigenvalues --- 0.02287 0.02438 0.02608 0.02733 0.02875 Eigenvalues --- 0.09884 0.10468 0.12499 0.12885 0.13916 Eigenvalues --- 0.14052 0.15741 0.15926 0.18529 0.18978 Eigenvalues --- 0.19994 0.20482 0.21953 0.22898 0.24833 Eigenvalues --- 0.31288 0.33476 0.34066 0.34434 0.35150 Eigenvalues --- 0.35211 0.35346 0.35505 0.35736 0.37119 Eigenvalues --- 0.39916 0.42440 0.45168 0.47191 0.48219 Eigenvalues --- 0.494841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.09361140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97011 0.03038 0.00035 -0.00085 Iteration 1 RMS(Cart)= 0.00009158 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69141 0.00000 0.00000 0.00000 0.00000 2.69141 R2 2.07550 0.00000 0.00000 0.00000 0.00000 2.07551 R3 2.07644 0.00000 0.00000 0.00000 0.00000 2.07644 R4 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R5 2.60883 0.00000 0.00001 -0.00001 0.00000 2.60883 R6 2.63950 0.00001 -0.00001 0.00003 0.00002 2.63952 R7 2.64306 0.00000 0.00000 -0.00002 -0.00001 2.64304 R8 2.63777 -0.00001 0.00000 -0.00003 -0.00002 2.63775 R9 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R10 2.63866 0.00000 0.00000 0.00001 0.00001 2.63867 R11 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.64005 -0.00001 0.00000 -0.00002 -0.00002 2.64003 R13 2.05305 0.00000 0.00000 0.00000 0.00000 2.05306 R14 2.63637 0.00000 0.00000 0.00001 0.00000 2.63638 R15 2.05407 0.00000 0.00000 0.00001 0.00000 2.05407 R16 2.05295 0.00000 0.00000 0.00000 0.00001 2.05296 A1 1.95336 0.00000 -0.00001 -0.00002 -0.00002 1.95334 A2 1.94030 0.00000 0.00001 0.00000 0.00001 1.94031 A3 1.85771 0.00000 0.00000 0.00002 0.00002 1.85772 A4 1.89781 0.00000 0.00000 0.00001 0.00001 1.89781 A5 1.90440 0.00000 0.00000 -0.00001 -0.00001 1.90439 A6 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A7 2.00797 -0.00001 -0.00003 -0.00002 -0.00005 2.00792 A8 2.07228 0.00000 -0.00001 0.00001 0.00000 2.07228 A9 2.11106 0.00000 0.00000 0.00000 -0.00001 2.11105 A10 2.09918 -0.00001 0.00001 0.00000 0.00001 2.09919 A11 2.08957 0.00000 0.00000 0.00000 0.00000 2.08957 A12 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 A13 2.11946 0.00000 0.00000 0.00000 0.00000 2.11946 A14 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A15 2.08747 0.00000 0.00000 0.00000 0.00000 2.08748 A16 2.09586 0.00000 0.00000 0.00000 0.00000 2.09587 A17 2.08877 0.00000 0.00000 0.00000 0.00001 2.08878 A18 2.09764 0.00000 0.00000 0.00002 0.00001 2.09765 A19 2.09677 0.00000 0.00000 -0.00002 -0.00002 2.09675 A20 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A21 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09524 A22 2.08688 0.00000 0.00000 0.00000 0.00001 2.08688 A23 2.08794 0.00000 0.00000 0.00000 -0.00001 2.08793 A24 2.08612 0.00000 0.00000 -0.00001 -0.00001 2.08611 A25 2.10897 0.00000 0.00000 0.00001 0.00001 2.10898 D1 -1.04594 0.00000 0.00005 -0.00016 -0.00011 -1.04605 D2 1.08010 0.00000 0.00004 -0.00015 -0.00011 1.07998 D3 -3.12508 0.00000 0.00005 -0.00015 -0.00010 -3.12518 D4 -1.91986 -0.00061 0.00000 0.00000 0.00000 -1.91986 D5 1.26069 -0.00042 -0.00002 -0.00005 -0.00007 1.26063 D6 -3.09766 0.00010 -0.00002 -0.00005 -0.00008 -3.09773 D7 0.03157 0.00011 -0.00002 -0.00010 -0.00012 0.03145 D8 0.00524 -0.00009 0.00000 -0.00001 -0.00001 0.00523 D9 3.13448 -0.00008 -0.00001 -0.00005 -0.00006 3.13442 D10 3.10332 -0.00010 0.00002 0.00006 0.00008 3.10341 D11 -0.01926 -0.00011 0.00003 0.00003 0.00006 -0.01920 D12 0.00129 0.00009 0.00001 0.00001 0.00002 0.00131 D13 -3.12129 0.00008 0.00001 -0.00002 -0.00001 -3.12130 D14 -0.00978 0.00003 0.00000 -0.00001 -0.00001 -0.00979 D15 3.13507 0.00002 -0.00001 0.00000 -0.00001 3.13506 D16 -3.13868 0.00002 0.00000 0.00004 0.00004 -3.13864 D17 0.00617 0.00001 -0.00001 0.00005 0.00004 0.00621 D18 0.00773 0.00002 0.00000 0.00003 0.00003 0.00776 D19 -3.13928 -0.00001 0.00000 -0.00002 -0.00002 -3.13930 D20 -3.13713 0.00003 0.00001 0.00001 0.00002 -3.13711 D21 -0.00095 0.00001 0.00001 -0.00004 -0.00003 -0.00098 D22 -0.00113 -0.00002 0.00000 -0.00003 -0.00003 -0.00115 D23 3.13124 -0.00003 -0.00001 0.00002 0.00001 3.13125 D24 -3.13731 0.00001 0.00000 0.00002 0.00002 -3.13729 D25 -0.00495 0.00000 -0.00001 0.00007 0.00006 -0.00489 D26 -0.00336 -0.00004 -0.00001 0.00001 0.00000 -0.00336 D27 3.11897 -0.00002 -0.00001 0.00004 0.00003 3.11900 D28 -3.13577 -0.00002 0.00000 -0.00004 -0.00003 -3.13580 D29 -0.01343 -0.00001 0.00000 -0.00001 -0.00001 -0.01344 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.363624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3805 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3986 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3971 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3951 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.9192 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1711 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.4389 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.7363 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.1139 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4048 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0481 -DE/DX = 0.0 ! ! A8 A(2,3,4) 118.733 -DE/DX = 0.0 ! ! A9 A(2,3,8) 120.9548 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2744 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7236 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.8362 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.4363 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3121 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6035 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0842 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6777 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1857 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1359 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.38 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0488 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.5692 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6301 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.5258 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.835 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -59.9279 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.8849 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.0539 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -110.0 -DE/DX = -0.0006 ! ! D5 D(1,2,3,8) 72.2324 -DE/DX = -0.0004 ! ! D6 D(2,3,4,5) -177.4827 -DE/DX = 0.0001 ! ! D7 D(2,3,4,13) 1.809 -DE/DX = 0.0001 ! ! D8 D(8,3,4,5) 0.3005 -DE/DX = -0.0001 ! ! D9 D(8,3,4,13) 179.5922 -DE/DX = -0.0001 ! ! D10 D(2,3,8,7) 177.8074 -DE/DX = -0.0001 ! ! D11 D(2,3,8,9) -1.1037 -DE/DX = -0.0001 ! ! D12 D(4,3,8,7) 0.074 -DE/DX = 0.0001 ! ! D13 D(4,3,8,9) -178.837 -DE/DX = 0.0001 ! ! D14 D(3,4,5,6) -0.5602 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 179.6261 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.833 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.3533 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.4428 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.8672 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.7443 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0544 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0646 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4066 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.7547 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2835 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1924 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 178.7041 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.6661 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.7697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04542138 RMS(Int)= 0.01339327 Iteration 2 RMS(Cart)= 0.00135973 RMS(Int)= 0.01334899 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.01334899 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.01334899 Iteration 1 RMS(Cart)= 0.01860306 RMS(Int)= 0.00546728 Iteration 2 RMS(Cart)= 0.00761996 RMS(Int)= 0.00609154 Iteration 3 RMS(Cart)= 0.00311776 RMS(Int)= 0.00665071 Iteration 4 RMS(Cart)= 0.00127560 RMS(Int)= 0.00691711 Iteration 5 RMS(Cart)= 0.00052192 RMS(Int)= 0.00703154 Iteration 6 RMS(Cart)= 0.00021356 RMS(Int)= 0.00707921 Iteration 7 RMS(Cart)= 0.00008738 RMS(Int)= 0.00709886 Iteration 8 RMS(Cart)= 0.00003576 RMS(Int)= 0.00710692 Iteration 9 RMS(Cart)= 0.00001463 RMS(Int)= 0.00711022 Iteration 10 RMS(Cart)= 0.00000599 RMS(Int)= 0.00711157 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00711213 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00711235 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00711244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278753 -0.296755 0.351913 2 8 0 0.675690 0.715596 0.658636 3 6 0 1.565812 0.393904 1.663682 4 6 0 1.602994 1.192938 2.809371 5 6 0 2.552118 0.940585 3.801294 6 6 0 3.464210 -0.105881 3.654060 7 6 0 3.433149 -0.891946 2.499948 8 6 0 2.492789 -0.641179 1.500297 9 1 0 2.480295 -1.231087 0.588068 10 1 0 4.151561 -1.697371 2.370659 11 1 0 4.201734 -0.300992 4.427616 12 1 0 2.577587 1.564347 4.691150 13 1 0 0.890967 2.007566 2.902205 14 1 0 0.202417 -1.228712 0.024315 15 1 0 -0.918373 -0.515341 1.218898 16 1 0 -0.892776 0.094328 -0.462864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424744 0.000000 3 C 2.366467 1.380550 0.000000 4 C 3.435005 2.390274 1.397298 0.000000 5 C 4.630666 3.667137 2.416825 1.395861 0.000000 6 C 4.995035 4.174114 2.795586 2.421683 1.395951 7 C 4.329725 3.684861 2.416547 2.791406 2.414101 8 C 3.019744 2.418900 1.399063 2.422683 2.792863 9 H 2.922514 2.655401 2.152631 3.402902 3.878935 10 H 5.066038 4.564549 3.399904 3.878343 3.400550 11 H 6.056908 5.260384 3.882048 3.406463 2.157551 12 H 5.518274 4.538585 3.399880 2.151480 1.087001 13 H 3.630720 2.597909 2.143189 1.085919 2.169385 14 H 1.098812 2.099210 2.679413 3.947473 4.948991 15 H 1.099345 2.090488 2.682487 3.435858 4.564296 16 H 1.092626 2.025789 3.264444 4.259499 5.546754 6 7 8 9 10 6 C 0.000000 7 C 1.396723 0.000000 8 C 2.422581 1.395157 0.000000 9 H 3.410935 2.162922 1.086420 0.000000 10 H 2.156944 1.086987 2.150488 2.487605 0.000000 11 H 1.086462 2.157742 3.406672 4.309356 2.486657 12 H 2.156691 3.400989 3.879830 4.965802 4.301264 13 H 3.413726 3.877070 3.398092 4.286032 4.963927 14 H 5.007503 4.084091 2.787386 2.346605 4.617436 15 H 5.030378 4.551776 3.425062 3.530041 5.331790 16 H 5.997705 5.335224 3.982087 3.773432 6.056763 11 12 13 14 15 11 H 0.000000 12 H 2.487326 0.000000 13 H 4.314800 2.498290 0.000000 14 H 6.020320 5.934809 4.385185 0.000000 15 H 6.046264 5.348212 3.531614 1.786645 0.000000 16 H 7.072984 6.385000 4.262148 1.785280 1.789043 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8799592 1.5457455 1.2366535 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8196796366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766754432 A.U. after 13 cycles Convg = 0.3123D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251047 -0.000471814 -0.000645529 2 8 -0.002026908 -0.000644542 0.003139146 3 6 0.004205238 0.002414212 -0.002568974 4 6 -0.001538947 -0.000047072 -0.000248542 5 6 -0.000215536 -0.000093082 -0.000324393 6 6 0.000427219 0.000122718 0.000216734 7 6 -0.000382596 -0.000260528 -0.000265177 8 6 -0.000625342 -0.001292360 0.000961534 9 1 0.000475639 -0.000186588 0.000330295 10 1 -0.000003748 0.000018196 -0.000064755 11 1 -0.000056833 -0.000046991 0.000005338 12 1 -0.000091000 0.000005789 -0.000115292 13 1 -0.000110614 -0.000120569 0.000034737 14 1 -0.000764001 0.000501209 -0.000107751 15 1 0.000323312 0.000187950 -0.000363599 16 1 0.000133068 -0.000086529 0.000016228 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205238 RMS 0.001049542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003043342 RMS 0.000675805 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 31 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00428 0.01673 0.01758 0.01879 0.02245 Eigenvalues --- 0.02288 0.02439 0.02608 0.02733 0.02875 Eigenvalues --- 0.09883 0.10469 0.12499 0.12887 0.13915 Eigenvalues --- 0.14052 0.15742 0.15926 0.18526 0.18964 Eigenvalues --- 0.19992 0.20479 0.21944 0.22892 0.24796 Eigenvalues --- 0.31273 0.33475 0.34064 0.34433 0.35150 Eigenvalues --- 0.35211 0.35346 0.35505 0.35735 0.37120 Eigenvalues --- 0.39917 0.42432 0.45165 0.47190 0.48215 Eigenvalues --- 0.494831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-8.97542150D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.01464 1.01464 Iteration 1 RMS(Cart)= 0.08022917 RMS(Int)= 0.01261593 Iteration 2 RMS(Cart)= 0.00421769 RMS(Int)= 0.01219222 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.01219221 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01219221 Iteration 1 RMS(Cart)= 0.04499189 RMS(Int)= 0.01326591 Iteration 2 RMS(Cart)= 0.01858822 RMS(Int)= 0.01477169 Iteration 3 RMS(Cart)= 0.00761455 RMS(Int)= 0.01612934 Iteration 4 RMS(Cart)= 0.00311577 RMS(Int)= 0.01677690 Iteration 5 RMS(Cart)= 0.00127487 RMS(Int)= 0.01705513 Iteration 6 RMS(Cart)= 0.00052166 RMS(Int)= 0.01717106 Iteration 7 RMS(Cart)= 0.00021346 RMS(Int)= 0.01721885 Iteration 8 RMS(Cart)= 0.00008735 RMS(Int)= 0.01723845 Iteration 9 RMS(Cart)= 0.00003574 RMS(Int)= 0.01724649 Iteration 10 RMS(Cart)= 0.00001463 RMS(Int)= 0.01724978 Iteration 11 RMS(Cart)= 0.00000599 RMS(Int)= 0.01725112 Iteration 12 RMS(Cart)= 0.00000245 RMS(Int)= 0.01725167 Iteration 13 RMS(Cart)= 0.00000100 RMS(Int)= 0.01725190 Iteration 14 RMS(Cart)= 0.00000041 RMS(Int)= 0.01725199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69238 0.00017 -0.00105 0.00010 0.00463 2.69700 R2 2.07645 -0.00073 -0.00098 0.00005 0.00460 2.08105 R3 2.07746 -0.00051 -0.00106 0.00006 0.00494 2.08240 R4 2.06476 -0.00011 -0.00010 0.00002 0.00045 2.06521 R5 2.60886 -0.00025 0.00023 -0.00021 0.00023 2.60909 R6 2.64051 -0.00070 -0.00132 0.00030 0.00107 2.64158 R7 2.64385 0.00075 -0.00078 -0.00004 0.00004 2.64388 R8 2.63779 -0.00023 0.00006 -0.00010 0.00039 2.63819 R9 2.05209 -0.00002 -0.00006 0.00000 0.00035 2.05244 R10 2.63797 0.00024 0.00062 0.00009 0.00045 2.63842 R11 2.05413 -0.00009 -0.00018 0.00003 0.00069 2.05483 R12 2.63942 0.00019 0.00074 -0.00012 0.00073 2.64015 R13 2.05312 -0.00003 -0.00005 -0.00001 0.00026 2.05337 R14 2.63647 -0.00033 -0.00016 0.00007 0.00024 2.63671 R15 2.05411 -0.00001 -0.00009 0.00005 0.00018 2.05429 R16 2.05304 -0.00018 -0.00001 -0.00007 0.00039 2.05343 A1 1.95356 0.00081 -0.00048 0.00017 0.00103 1.95459 A2 1.94042 -0.00021 0.00017 -0.00025 0.00053 1.94095 A3 1.85738 -0.00020 0.00038 0.00000 -0.00166 1.85572 A4 1.89786 -0.00004 -0.00022 0.00016 0.00017 1.89803 A5 1.90428 -0.00039 0.00026 -0.00010 -0.00047 1.90381 A6 1.90953 0.00001 -0.00009 0.00002 0.00035 1.90988 A7 2.00764 0.00304 -0.00067 0.00073 -0.00159 2.00605 A8 2.07239 -0.00275 -0.00011 0.00018 -0.00036 2.07203 A9 2.11131 0.00251 -0.00050 0.00000 -0.00046 2.11085 A10 2.09577 0.00034 0.00369 -0.00021 0.00016 2.09593 A11 2.09136 -0.00021 -0.00190 0.00007 -0.00020 2.09116 A12 2.07331 0.00007 0.00078 0.00003 0.00023 2.07354 A13 2.11848 0.00015 0.00109 -0.00010 -0.00003 2.11845 A14 2.10000 0.00024 -0.00023 0.00006 -0.00040 2.09960 A15 2.08739 -0.00023 0.00013 -0.00004 0.00056 2.08795 A16 2.09579 -0.00001 0.00009 -0.00002 -0.00050 2.09529 A17 2.08807 -0.00012 0.00082 -0.00008 0.00033 2.08840 A18 2.09794 0.00008 -0.00039 0.00008 -0.00030 2.09763 A19 2.09711 0.00004 -0.00038 0.00000 0.00004 2.09715 A20 2.10121 -0.00001 -0.00026 0.00006 -0.00006 2.10114 A21 2.09508 0.00007 0.00019 -0.00004 -0.00017 2.09492 A22 2.08683 -0.00006 0.00010 -0.00002 0.00019 2.08702 A23 2.08965 -0.00022 -0.00185 0.00012 -0.00035 2.08930 A24 2.08536 0.00070 0.00071 -0.00005 0.00000 2.08536 A25 2.10806 -0.00048 0.00108 -0.00006 0.00046 2.10852 D1 -1.04626 -0.00027 0.00185 -0.00119 -0.00060 -1.04686 D2 1.08007 0.00011 0.00134 -0.00104 0.00073 1.08080 D3 -3.12517 -0.00012 0.00156 -0.00116 0.00043 -3.12474 D4 -2.09439 0.00016 0.17709 0.00000 0.00000 -2.09439 D5 1.13965 -0.00106 0.12308 0.00043 0.00783 1.14748 D6 -3.06989 -0.00076 -0.02851 0.00063 -0.01024 -3.08013 D7 0.06282 -0.00074 -0.03204 0.00061 0.00729 0.07010 D8 -0.01991 0.00057 0.02491 0.00022 -0.01803 -0.03794 D9 3.11280 0.00059 0.02138 0.00020 -0.00051 3.11230 D10 3.07443 0.00057 0.02969 -0.00070 0.01003 3.08446 D11 -0.05147 0.00065 0.03320 -0.00092 -0.00754 -0.05901 D12 0.02652 -0.00051 -0.02495 -0.00028 0.01799 0.04451 D13 -3.09938 -0.00043 -0.02144 -0.00050 0.00042 -3.09896 D14 0.00016 -0.00025 -0.00986 -0.00005 0.00729 0.00745 D15 -3.14136 -0.00013 6.36816 0.00024 0.03541 -3.10594 D16 -3.13232 -0.00027 -0.00624 -0.00003 -0.01070 3.14017 D17 0.00936 -0.00015 -0.00340 0.00026 0.01742 0.02678 D18 0.01285 -0.00014 -0.00507 -0.00005 0.00343 0.01628 D19 -3.14090 0.00009 0.00167 -0.00010 0.01410 -3.12680 D20 -3.12882 -0.00026 -0.00792 -0.00034 -0.02481 3.12955 D21 0.00061 -0.00003 -0.00118 -0.00039 -0.01414 -0.01353 D22 -0.00615 0.00020 0.00502 -0.00002 -0.00346 -0.00962 D23 3.12285 0.00019 0.00813 0.00026 0.02477 -3.13556 D24 -3.13560 -0.00003 -0.00172 0.00003 -0.01413 3.13346 D25 -0.00659 -0.00004 0.00140 0.00031 0.01411 0.00752 D26 -0.01347 0.00013 0.00996 0.00018 -0.00722 -0.02070 D27 3.11222 0.00006 0.00640 0.00041 0.01058 3.12280 D28 3.14065 0.00014 -6.36833 -0.00010 -0.03533 3.10532 D29 -0.01685 0.00007 0.00330 0.00013 -0.01753 -0.03438 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.026828 0.001800 NO RMS Displacement 0.010581 0.001200 NO Predicted change in Energy=-1.308510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280034 -0.300236 0.357201 2 8 0 0.676020 0.716443 0.655875 3 6 0 1.569988 0.398352 1.658819 4 6 0 1.610849 1.201912 2.801907 5 6 0 2.555793 0.945644 3.797104 6 6 0 3.465299 -0.103607 3.651441 7 6 0 3.438731 -0.885839 2.494153 8 6 0 2.502557 -0.631076 1.491408 9 1 0 2.486947 -1.223980 0.580925 10 1 0 4.140380 -1.707837 2.376877 11 1 0 4.191035 -0.310071 4.433344 12 1 0 2.563390 1.551456 4.700046 13 1 0 0.894359 2.012528 2.897636 14 1 0 0.200981 -1.235358 0.030225 15 1 0 -0.917928 -0.516220 1.229416 16 1 0 -0.896947 0.087890 -0.457126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427193 0.000000 3 C 2.367449 1.380672 0.000000 4 C 3.436346 2.390614 1.397866 0.000000 5 C 4.628938 3.667887 2.417355 1.396070 0.000000 6 C 4.991813 4.174443 2.795480 2.421791 1.396190 7 C 4.328822 3.684989 2.416430 2.791876 2.414869 8 C 3.023027 2.418710 1.399083 2.423303 2.793763 9 H 2.925669 2.655244 2.152820 3.403713 3.880183 10 H 5.059693 4.565170 3.399788 3.878895 3.401313 11 H 6.050247 5.261020 3.881977 3.406618 2.157693 12 H 5.511273 4.540345 3.400817 2.152312 1.087368 13 H 3.630686 2.598653 2.143992 1.086102 2.169711 14 H 1.101245 2.103955 2.682444 3.950979 4.948867 15 H 1.101960 2.095012 2.685247 3.437938 4.560352 16 H 1.092864 2.026838 3.264870 4.260444 5.545776 6 7 8 9 10 6 C 0.000000 7 C 1.397108 0.000000 8 C 2.422981 1.395286 0.000000 9 H 3.411814 2.163486 1.086627 0.000000 10 H 2.157268 1.087081 2.150799 2.488654 0.000000 11 H 1.086597 2.158225 3.407197 4.310484 2.487041 12 H 2.156906 3.401852 3.881044 4.967499 4.301977 13 H 3.414085 3.877777 3.398884 4.287012 4.964772 14 H 5.004981 4.083641 2.792394 2.351392 4.609651 15 H 5.024851 4.551555 3.432426 3.537604 5.321945 16 H 5.995513 5.334444 3.983757 3.774823 6.052344 11 12 13 14 15 11 H 0.000000 12 H 2.487095 0.000000 13 H 4.315199 2.499387 0.000000 14 H 6.013663 5.929126 4.387662 0.000000 15 H 6.034000 5.332929 3.530143 1.790859 0.000000 16 H 7.068425 6.380625 4.262327 1.787160 1.791595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8660032 1.5458012 1.2373630 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7118598081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766624113 A.U. after 11 cycles Convg = 0.6758D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625496 -0.000852319 0.000071986 2 8 -0.003077232 -0.001978863 0.002901777 3 6 0.005515518 0.004061337 -0.003181271 4 6 -0.002201004 -0.000969709 0.000127675 5 6 -0.000958838 -0.000914898 0.000154280 6 6 0.000286407 -0.000057892 0.000115877 7 6 -0.001131245 -0.000857227 0.000488314 8 6 -0.001300892 -0.002027803 0.001532751 9 1 0.000540001 -0.000046235 0.000409780 10 1 0.000725470 0.000797097 -0.000576461 11 1 0.000015280 0.000070223 -0.000162080 12 1 0.000620552 0.000651971 -0.000863285 13 1 0.000031473 -0.000161308 -0.000052870 14 1 -0.001282937 0.001906374 0.000479850 15 1 0.001406125 0.000570407 -0.001655151 16 1 0.000185826 -0.000191156 0.000208828 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515518 RMS 0.001529505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003103122 RMS 0.000848043 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 31 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.30D-04 DEPred=-1.31D-04 R=-9.96D-01 Trust test=-9.96D-01 RLast= 8.12D-02 DXMaxT set to 5.94D-02 ITU= -1 0 Eigenvalues --- 0.00428 0.01682 0.01760 0.01864 0.02246 Eigenvalues --- 0.02288 0.02432 0.02611 0.02739 0.02873 Eigenvalues --- 0.09881 0.10472 0.12497 0.12889 0.13915 Eigenvalues --- 0.14050 0.15731 0.15925 0.18536 0.18958 Eigenvalues --- 0.19997 0.20481 0.21925 0.22898 0.24793 Eigenvalues --- 0.31237 0.33440 0.34079 0.34434 0.35149 Eigenvalues --- 0.35211 0.35346 0.35503 0.35714 0.37143 Eigenvalues --- 0.39971 0.42433 0.45129 0.47171 0.48220 Eigenvalues --- 0.494601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.46861383D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.19131 1.19131 Iteration 1 RMS(Cart)= 0.02635578 RMS(Int)= 0.00069481 Iteration 2 RMS(Cart)= 0.00078981 RMS(Int)= 0.00016007 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016007 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69700 -0.00148 -0.00551 -0.00110 -0.00661 2.69039 R2 2.08105 -0.00233 -0.00548 -0.00101 -0.00649 2.07456 R3 2.08240 -0.00224 -0.00589 -0.00066 -0.00655 2.07585 R4 2.06521 -0.00033 -0.00054 -0.00016 -0.00070 2.06452 R5 2.60909 -0.00019 -0.00027 -0.00314 -0.00342 2.60568 R6 2.64158 -0.00121 -0.00128 0.00029 -0.00096 2.64063 R7 2.64388 0.00071 -0.00005 0.00021 0.00021 2.64409 R8 2.63819 -0.00042 -0.00047 -0.00103 -0.00151 2.63668 R9 2.05244 -0.00015 -0.00041 -0.00025 -0.00066 2.05178 R10 2.63842 0.00007 -0.00054 0.00086 0.00028 2.63870 R11 2.05483 -0.00035 -0.00083 0.00003 -0.00079 2.05403 R12 2.64015 -0.00022 -0.00087 0.00016 -0.00074 2.63941 R13 2.05337 -0.00012 -0.00030 -0.00010 -0.00041 2.05296 R14 2.63671 -0.00042 -0.00029 0.00004 -0.00024 2.63647 R15 2.05429 -0.00007 -0.00021 0.00008 -0.00013 2.05415 R16 2.05343 -0.00032 -0.00047 -0.00037 -0.00084 2.05259 A1 1.95459 0.00052 -0.00123 0.00564 0.00442 1.95901 A2 1.94095 -0.00039 -0.00063 -0.00148 -0.00211 1.93884 A3 1.85572 0.00002 0.00197 -0.00245 -0.00048 1.85524 A4 1.89803 0.00004 -0.00021 0.00118 0.00097 1.89900 A5 1.90381 -0.00024 0.00056 -0.00366 -0.00310 1.90071 A6 1.90988 0.00005 -0.00041 0.00056 0.00014 1.91002 A7 2.00605 0.00310 0.00190 0.01498 0.01687 2.02292 A8 2.07203 -0.00268 0.00043 -0.01272 -0.01285 2.05918 A9 2.11085 0.00255 0.00054 0.01540 0.01544 2.12629 A10 2.09593 0.00026 -0.00019 0.00174 0.00107 2.09700 A11 2.09116 -0.00019 0.00024 -0.00023 -0.00001 2.09115 A12 2.07354 0.00003 -0.00028 -0.00131 -0.00158 2.07196 A13 2.11845 0.00016 0.00003 0.00153 0.00157 2.12003 A14 2.09960 0.00035 0.00048 0.00034 0.00079 2.10039 A15 2.08795 -0.00034 -0.00066 -0.00064 -0.00119 2.08676 A16 2.09529 0.00001 0.00059 0.00002 0.00073 2.09602 A17 2.08840 -0.00018 -0.00039 -0.00088 -0.00138 2.08702 A18 2.09763 0.00014 0.00036 0.00072 0.00116 2.09879 A19 2.09715 0.00004 -0.00005 0.00018 0.00021 2.09736 A20 2.10114 -0.00006 0.00008 0.00172 0.00178 2.10292 A21 2.09492 0.00009 0.00020 -0.00010 0.00018 2.09510 A22 2.08702 -0.00002 -0.00023 -0.00174 -0.00189 2.08513 A23 2.08930 -0.00013 0.00042 -0.00188 -0.00147 2.08783 A24 2.08536 0.00066 0.00000 0.00690 0.00688 2.09224 A25 2.10852 -0.00053 -0.00054 -0.00501 -0.00557 2.10295 D1 -1.04686 -0.00014 0.00071 -0.03066 -0.02995 -1.07681 D2 1.08080 -0.00001 -0.00087 -0.02621 -0.02708 1.05372 D3 -3.12474 -0.00015 -0.00052 -0.02784 -0.02835 3.13009 D4 -2.09439 0.00026 0.00000 0.00000 0.00000 -2.09439 D5 1.14748 -0.00118 -0.00932 -0.05057 -0.05990 1.08758 D6 -3.08013 -0.00051 0.01220 -0.02827 -0.01559 -3.09572 D7 0.07010 -0.00098 -0.00868 -0.02697 -0.03525 0.03486 D8 -0.03794 0.00106 0.02149 0.02267 0.04414 0.00620 D9 3.11230 0.00059 0.00060 0.02397 0.02448 3.13678 D10 3.08446 0.00030 -0.01194 0.02962 0.01812 3.10258 D11 -0.05901 0.00087 0.00898 0.02982 0.03922 -0.01979 D12 0.04451 -0.00100 -0.02143 -0.02082 -0.04229 0.00222 D13 -3.09896 -0.00043 -0.00050 -0.02063 -0.02120 -3.12015 D14 0.00745 -0.00043 -0.00869 -0.01080 -0.01939 -0.01194 D15 -3.10594 -0.00101 -0.04219 0.00085 -0.04133 3.13591 D16 3.14017 0.00005 0.01275 -0.01214 0.00081 3.14098 D17 0.02678 -0.00053 -0.02075 -0.00049 -0.02114 0.00564 D18 0.01628 -0.00025 -0.00409 -0.00298 -0.00711 0.00917 D19 -3.12680 -0.00034 -0.01680 0.00653 -0.01032 -3.13712 D20 3.12955 0.00033 0.02955 -0.01469 0.01493 -3.13871 D21 -0.01353 0.00024 0.01684 -0.00518 0.01172 -0.00181 D22 -0.00962 0.00031 0.00413 0.00487 0.00895 -0.00067 D23 -3.13556 -0.00039 -0.02951 0.01323 -0.01625 3.13138 D24 3.13346 0.00041 0.01683 -0.00464 0.01216 -3.13757 D25 0.00752 -0.00030 -0.01681 0.00373 -0.01304 -0.00552 D26 -0.02070 0.00033 0.00860 0.00704 0.01570 -0.00500 D27 3.12280 -0.00025 -0.01260 0.00683 -0.00554 3.11725 D28 3.10532 0.00103 0.04209 -0.00127 0.04077 -3.13710 D29 -0.03438 0.00045 0.02089 -0.00148 0.01953 -0.01485 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.120705 0.001800 NO RMS Displacement 0.026362 0.001200 NO Predicted change in Energy=-3.035626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278501 -0.297184 0.350847 2 8 0 0.667327 0.718103 0.669453 3 6 0 1.581153 0.402949 1.652746 4 6 0 1.607813 1.197382 2.801998 5 6 0 2.553664 0.946885 3.796682 6 6 0 3.464268 -0.102298 3.656054 7 6 0 3.430585 -0.894997 2.506573 8 6 0 2.495028 -0.645793 1.502031 9 1 0 2.483395 -1.247894 0.598076 10 1 0 4.142115 -1.707731 2.384987 11 1 0 4.197401 -0.298609 4.433359 12 1 0 2.574158 1.570732 4.686542 13 1 0 0.890918 2.007749 2.892716 14 1 0 0.201599 -1.206500 -0.033650 15 1 0 -0.885616 -0.560925 1.227512 16 1 0 -0.923885 0.118130 -0.426676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423696 0.000000 3 C 2.375593 1.378864 0.000000 4 C 3.435120 2.379489 1.397360 0.000000 5 C 4.630621 3.659258 2.416217 1.395270 0.000000 6 C 4.997069 4.173215 2.795467 2.421777 1.396338 7 C 4.331496 3.689539 2.415385 2.790668 2.413691 8 C 3.023114 2.427734 1.399193 2.423708 2.793830 9 H 2.931389 2.677376 2.156769 3.406361 3.879829 10 H 5.066480 4.571857 3.398480 3.877662 3.400448 11 H 6.058103 5.259478 3.881848 3.406654 2.158352 12 H 5.515889 4.527690 3.399072 2.150516 1.086948 13 H 3.625101 2.579938 2.142273 1.085755 2.169634 14 H 1.097811 2.101274 2.708768 3.974542 4.984046 15 H 1.098494 2.087815 2.682317 3.433342 4.550030 16 H 1.092496 2.023221 3.268078 4.242478 5.533257 6 7 8 9 10 6 C 0.000000 7 C 1.396715 0.000000 8 C 2.423763 1.395161 0.000000 9 H 3.409653 2.159645 1.086184 0.000000 10 H 2.156966 1.087011 2.149469 2.481099 0.000000 11 H 1.086381 2.157820 3.407535 4.306780 2.486868 12 H 2.157135 3.400817 3.880768 4.966734 4.301624 13 H 3.414251 3.876203 3.398303 4.289588 4.963150 14 H 5.047592 4.120208 2.816474 2.367991 4.650666 15 H 5.002964 4.514111 3.392834 3.495476 5.285167 16 H 5.997763 5.347129 3.999057 3.811259 6.074831 11 12 13 14 15 11 H 0.000000 12 H 2.488665 0.000000 13 H 4.315749 2.498417 0.000000 14 H 6.061754 5.968439 4.401156 0.000000 15 H 6.015258 5.336561 3.539360 1.785870 0.000000 16 H 7.072565 6.363282 4.228775 1.782085 1.788552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8750573 1.5461061 1.2360409 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8100748106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766930461 A.U. after 12 cycles Convg = 0.2914D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529424 -0.000354827 -0.000444385 2 8 -0.000356257 0.000639432 0.000518830 3 6 -0.000564568 -0.000657529 0.000247613 4 6 0.000496021 0.000472533 -0.000365740 5 6 0.000001518 0.000030727 0.000014862 6 6 0.000077135 -0.000009563 -0.000011274 7 6 0.000060070 -0.000008511 0.000072667 8 6 -0.000110794 -0.000069532 -0.000101698 9 1 -0.000053814 0.000002173 0.000033273 10 1 -0.000011646 0.000007262 -0.000002240 11 1 -0.000015262 0.000008762 0.000013641 12 1 -0.000010624 -0.000006406 -0.000003318 13 1 -0.000043708 -0.000038796 0.000021510 14 1 0.000017748 -0.000008882 -0.000020853 15 1 -0.000021735 -0.000023390 -0.000003743 16 1 0.000006491 0.000016549 0.000030854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657529 RMS 0.000244938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001095311 RMS 0.000176710 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 31 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.06D-04 DEPred=-3.04D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 9.9978D-02 4.3640D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 1.00D-01 ITU= 1 -1 0 Eigenvalues --- 0.00421 0.01680 0.01755 0.01865 0.02235 Eigenvalues --- 0.02253 0.02395 0.02595 0.02737 0.02870 Eigenvalues --- 0.09871 0.10475 0.12507 0.12906 0.13920 Eigenvalues --- 0.14129 0.15738 0.15928 0.18666 0.18982 Eigenvalues --- 0.20064 0.20497 0.21960 0.23012 0.25077 Eigenvalues --- 0.31262 0.33496 0.34108 0.34442 0.35152 Eigenvalues --- 0.35211 0.35347 0.35503 0.35713 0.37147 Eigenvalues --- 0.40023 0.42432 0.45141 0.47195 0.48238 Eigenvalues --- 0.495041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.91628907D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01764 0.00425 -0.02189 Iteration 1 RMS(Cart)= 0.00332549 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69039 -0.00001 -0.00002 0.00009 0.00007 2.69047 R2 2.07456 0.00002 -0.00001 0.00012 0.00010 2.07466 R3 2.07585 0.00001 -0.00001 0.00001 0.00000 2.07586 R4 2.06452 -0.00002 0.00000 -0.00003 -0.00003 2.06449 R5 2.60568 -0.00010 -0.00006 -0.00004 -0.00010 2.60558 R6 2.64063 -0.00002 0.00001 -0.00009 -0.00008 2.64054 R7 2.64409 -0.00002 0.00000 -0.00002 -0.00001 2.64408 R8 2.63668 0.00004 -0.00002 0.00010 0.00008 2.63676 R9 2.05178 0.00000 0.00000 0.00002 0.00001 2.05179 R10 2.63870 0.00005 0.00001 0.00014 0.00016 2.63885 R11 2.05403 -0.00001 0.00000 -0.00003 -0.00003 2.05400 R12 2.63941 0.00001 0.00000 0.00002 0.00002 2.63943 R13 2.05296 0.00000 0.00000 0.00001 0.00000 2.05297 R14 2.63647 0.00009 0.00000 0.00019 0.00019 2.63666 R15 2.05415 -0.00001 0.00000 -0.00004 -0.00003 2.05412 R16 2.05259 -0.00003 -0.00001 -0.00007 -0.00008 2.05251 A1 1.95901 -0.00001 0.00010 -0.00017 -0.00007 1.95894 A2 1.93884 0.00005 -0.00003 0.00018 0.00015 1.93899 A3 1.85524 -0.00005 -0.00004 -0.00011 -0.00015 1.85509 A4 1.89900 0.00001 0.00002 0.00006 0.00008 1.89909 A5 1.90071 0.00002 -0.00007 0.00008 0.00002 1.90073 A6 1.91002 -0.00001 0.00001 -0.00005 -0.00004 1.90998 A7 2.02292 -0.00024 0.00026 -0.00116 -0.00090 2.02202 A8 2.05918 0.00012 -0.00023 0.00063 0.00039 2.05957 A9 2.12629 -0.00015 0.00026 -0.00072 -0.00046 2.12583 A10 2.09700 0.00003 0.00002 0.00015 0.00017 2.09717 A11 2.09115 -0.00002 0.00000 -0.00017 -0.00017 2.09098 A12 2.07196 0.00001 -0.00002 0.00005 0.00003 2.07199 A13 2.12003 0.00001 0.00003 0.00013 0.00015 2.12018 A14 2.10039 0.00001 0.00001 0.00009 0.00010 2.10049 A15 2.08676 -0.00001 -0.00001 0.00003 0.00002 2.08678 A16 2.09602 -0.00001 0.00000 -0.00012 -0.00012 2.09590 A17 2.08702 -0.00002 -0.00002 0.00002 0.00000 2.08702 A18 2.09879 0.00000 0.00001 -0.00011 -0.00010 2.09870 A19 2.09736 0.00002 0.00000 0.00010 0.00010 2.09746 A20 2.10292 -0.00001 0.00003 -0.00013 -0.00010 2.10282 A21 2.09510 0.00001 0.00000 0.00004 0.00004 2.09514 A22 2.08513 -0.00001 -0.00003 0.00009 0.00006 2.08519 A23 2.08783 0.00000 -0.00003 0.00003 0.00000 2.08783 A24 2.09224 -0.00003 0.00012 -0.00042 -0.00030 2.09194 A25 2.10295 0.00003 -0.00009 0.00040 0.00031 2.10326 D1 -1.07681 -0.00005 -0.00054 -0.00666 -0.00720 -1.08401 D2 1.05372 -0.00001 -0.00046 -0.00657 -0.00703 1.04669 D3 3.13009 -0.00003 -0.00049 -0.00659 -0.00708 3.12301 D4 -2.09439 -0.00110 0.00000 0.00000 0.00000 -2.09439 D5 1.08758 -0.00082 -0.00089 -0.00196 -0.00285 1.08473 D6 -3.09572 0.00016 -0.00050 -0.00001 -0.00050 -3.09622 D7 0.03486 0.00020 -0.00046 0.00097 0.00052 0.03537 D8 0.00620 -0.00011 0.00038 0.00190 0.00229 0.00849 D9 3.13678 -0.00007 0.00042 0.00288 0.00330 3.14008 D10 3.10258 -0.00016 0.00054 0.00004 0.00059 3.10316 D11 -0.01979 -0.00019 0.00053 -0.00044 0.00010 -0.01970 D12 0.00222 0.00011 -0.00035 -0.00197 -0.00233 -0.00011 D13 -3.12015 0.00008 -0.00036 -0.00245 -0.00282 -3.12297 D14 -0.01194 0.00005 -0.00018 -0.00043 -0.00061 -0.01255 D15 3.13591 0.00004 0.00005 0.00005 0.00010 3.13600 D16 3.14098 0.00001 -0.00022 -0.00144 -0.00166 3.13932 D17 0.00564 0.00000 0.00001 -0.00096 -0.00095 0.00469 D18 0.00917 0.00001 -0.00005 -0.00095 -0.00100 0.00817 D19 -3.13712 0.00000 0.00013 0.00027 0.00039 -3.13672 D20 -3.13871 0.00002 -0.00028 -0.00143 -0.00171 -3.14042 D21 -0.00181 0.00001 -0.00010 -0.00022 -0.00032 -0.00213 D22 -0.00067 -0.00001 0.00008 0.00087 0.00095 0.00029 D23 3.13138 -0.00002 0.00026 0.00120 0.00146 3.13283 D24 -3.13757 0.00000 -0.00009 -0.00034 -0.00044 -3.13800 D25 -0.00552 -0.00001 0.00008 -0.00001 0.00007 -0.00546 D26 -0.00500 -0.00005 0.00012 0.00058 0.00070 -0.00429 D27 3.11725 -0.00002 0.00013 0.00105 0.00119 3.11844 D28 -3.13710 -0.00004 -0.00005 0.00026 0.00020 -3.13689 D29 -0.01485 -0.00001 -0.00004 0.00073 0.00069 -0.01416 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.013143 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-1.041202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276752 -0.297588 0.350751 2 8 0 0.667888 0.719080 0.668643 3 6 0 1.581709 0.404508 1.652054 4 6 0 1.608085 1.198635 2.801470 5 6 0 2.553845 0.947744 3.796203 6 6 0 3.464061 -0.101910 3.655755 7 6 0 3.429324 -0.895496 2.506905 8 6 0 2.493781 -0.645932 1.502300 9 1 0 2.480292 -1.249190 0.599192 10 1 0 4.139598 -1.709410 2.386041 11 1 0 4.196788 -0.298587 4.433353 12 1 0 2.574222 1.571200 4.686321 13 1 0 0.890520 2.008362 2.892685 14 1 0 0.203977 -1.203912 -0.040125 15 1 0 -0.878661 -0.566742 1.229361 16 1 0 -0.927255 0.119236 -0.421659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423733 0.000000 3 C 2.374912 1.378811 0.000000 4 C 3.434722 2.379683 1.397316 0.000000 5 C 4.629716 3.659337 2.416098 1.395315 0.000000 6 C 4.995500 4.173181 2.795447 2.421955 1.396421 7 C 4.329144 3.689389 2.415463 2.790890 2.413770 8 C 3.020474 2.427370 1.399187 2.423784 2.793815 9 H 2.927210 2.676512 2.156544 3.406262 3.879795 10 H 5.063575 4.571629 3.398556 3.877869 3.400535 11 H 6.056418 5.259450 3.881830 3.406773 2.158370 12 H 5.515214 4.527908 3.398975 2.150555 1.086932 13 H 3.625101 2.580343 2.142255 1.085761 2.169771 14 H 1.097865 2.101301 2.710835 3.977237 4.986875 15 H 1.098496 2.087956 2.678697 3.431033 4.545817 16 H 1.092481 2.023130 3.267502 4.240473 5.531261 6 7 8 9 10 6 C 0.000000 7 C 1.396725 0.000000 8 C 2.423793 1.395261 0.000000 9 H 3.409784 2.159891 1.086143 0.000000 10 H 2.156985 1.086993 2.149581 2.481517 0.000000 11 H 1.086384 2.157893 3.407631 4.307063 2.487002 12 H 2.157122 3.400829 3.880738 4.966693 4.301638 13 H 3.414474 3.876434 3.398366 4.289420 4.963369 14 H 5.049959 4.121328 2.816668 2.364822 4.650905 15 H 4.996268 4.505434 3.384396 3.485027 5.275085 16 H 5.996488 5.346583 3.998824 3.811313 6.074548 11 12 13 14 15 11 H 0.000000 12 H 2.488537 0.000000 13 H 4.315910 2.498618 0.000000 14 H 6.064170 5.971482 4.403569 0.000000 15 H 6.008132 5.333270 3.539465 1.785969 0.000000 16 H 7.071176 6.360817 4.225870 1.782127 1.788517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8738432 1.5468091 1.2364334 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8295595840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766931507 A.U. after 8 cycles Convg = 0.4199D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501346 -0.000337094 -0.000514156 2 8 -0.000439418 0.000653414 0.000605631 3 6 -0.000621150 -0.000870187 0.000279714 4 6 0.000550142 0.000495769 -0.000359854 5 6 0.000008595 -0.000009771 -0.000001040 6 6 -0.000010823 0.000003719 -0.000001593 7 6 -0.000001706 0.000019773 0.000019472 8 6 0.000008414 0.000002071 -0.000013465 9 1 0.000018220 0.000001254 0.000013904 10 1 -0.000000315 0.000002324 -0.000007719 11 1 -0.000003525 0.000014681 -0.000000799 12 1 -0.000005354 0.000013267 -0.000003522 13 1 0.000011471 0.000004423 -0.000000462 14 1 -0.000012547 0.000011500 -0.000007851 15 1 -0.000005796 -0.000006695 -0.000011770 16 1 0.000002446 0.000001552 0.000003509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870187 RMS 0.000270744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001129354 RMS 0.000175896 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 31 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-06 DEPred=-1.04D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.6814D-01 4.2994D-02 Trust test= 1.00D+00 RLast= 1.43D-02 DXMaxT set to 1.00D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00349 0.01713 0.01814 0.01865 0.02246 Eigenvalues --- 0.02350 0.02452 0.02630 0.02742 0.02876 Eigenvalues --- 0.09858 0.10470 0.12511 0.12985 0.13929 Eigenvalues --- 0.14294 0.15742 0.15929 0.18931 0.18976 Eigenvalues --- 0.20087 0.20561 0.21946 0.22932 0.25054 Eigenvalues --- 0.31233 0.33610 0.34124 0.34467 0.35149 Eigenvalues --- 0.35212 0.35348 0.35505 0.35712 0.37165 Eigenvalues --- 0.39998 0.42433 0.45524 0.47236 0.48238 Eigenvalues --- 0.495541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.81891267D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99546 0.00717 0.00099 -0.00362 Iteration 1 RMS(Cart)= 0.00101511 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69047 0.00001 0.00000 0.00002 0.00002 2.69049 R2 2.07466 -0.00002 0.00000 -0.00002 -0.00002 2.07464 R3 2.07586 -0.00001 0.00000 -0.00003 -0.00003 2.07583 R4 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 R5 2.60558 0.00000 -0.00001 -0.00001 -0.00002 2.60555 R6 2.64054 0.00001 0.00000 0.00002 0.00002 2.64057 R7 2.64408 0.00001 0.00000 0.00000 0.00000 2.64408 R8 2.63676 0.00000 0.00000 -0.00001 -0.00001 2.63675 R9 2.05179 -0.00001 0.00000 -0.00001 -0.00001 2.05178 R10 2.63885 -0.00002 0.00000 -0.00002 -0.00002 2.63883 R11 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.63943 -0.00001 0.00000 -0.00003 -0.00003 2.63940 R13 2.05297 0.00000 0.00000 -0.00001 -0.00001 2.05295 R14 2.63666 0.00000 0.00000 0.00001 0.00001 2.63667 R15 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R16 2.05251 -0.00001 0.00000 -0.00003 -0.00003 2.05248 A1 1.95894 0.00001 0.00002 0.00003 0.00004 1.95898 A2 1.93899 0.00002 0.00000 0.00015 0.00014 1.93914 A3 1.85509 -0.00003 -0.00001 -0.00016 -0.00017 1.85493 A4 1.89909 0.00000 0.00000 0.00009 0.00010 1.89918 A5 1.90073 0.00000 -0.00001 -0.00006 -0.00007 1.90066 A6 1.90998 -0.00001 0.00000 -0.00006 -0.00006 1.90992 A7 2.02202 0.00002 0.00004 0.00000 0.00005 2.02207 A8 2.05957 0.00000 -0.00004 0.00001 -0.00003 2.05954 A9 2.12583 0.00002 0.00004 0.00003 0.00007 2.12590 A10 2.09717 -0.00003 0.00000 -0.00005 -0.00005 2.09713 A11 2.09098 0.00001 0.00000 0.00004 0.00004 2.09101 A12 2.07199 0.00000 0.00000 0.00006 0.00005 2.07204 A13 2.12018 -0.00002 0.00000 -0.00009 -0.00009 2.12009 A14 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A15 2.08678 -0.00001 0.00000 -0.00003 -0.00004 2.08674 A16 2.09590 0.00000 0.00000 0.00003 0.00003 2.09593 A17 2.08702 -0.00001 0.00000 -0.00002 -0.00003 2.08699 A18 2.09870 0.00000 0.00000 -0.00003 -0.00002 2.09867 A19 2.09746 0.00001 0.00000 0.00005 0.00005 2.09751 A20 2.10282 0.00001 0.00000 0.00003 0.00004 2.10286 A21 2.09514 0.00001 0.00000 0.00007 0.00007 2.09521 A22 2.08519 -0.00002 0.00000 -0.00011 -0.00011 2.08508 A23 2.08783 0.00000 -0.00001 0.00000 0.00000 2.08783 A24 2.09194 0.00001 0.00002 0.00007 0.00009 2.09203 A25 2.10326 -0.00002 -0.00001 -0.00007 -0.00009 2.10317 D1 -1.08401 -0.00003 -0.00005 -0.00263 -0.00268 -1.08669 D2 1.04669 0.00001 -0.00004 -0.00238 -0.00242 1.04427 D3 3.12301 -0.00001 -0.00004 -0.00248 -0.00252 3.12049 D4 -2.09439 -0.00113 0.00000 0.00000 0.00000 -2.09440 D5 1.08473 -0.00077 -0.00012 0.00021 0.00009 1.08482 D6 -3.09622 0.00018 -0.00008 -0.00006 -0.00014 -3.09636 D7 0.03537 0.00020 -0.00007 -0.00018 -0.00025 0.03512 D8 0.00849 -0.00017 0.00004 -0.00027 -0.00023 0.00826 D9 3.14008 -0.00015 0.00005 -0.00039 -0.00034 3.13974 D10 3.10316 -0.00019 0.00008 0.00004 0.00013 3.10329 D11 -0.01970 -0.00021 0.00008 0.00005 0.00013 -0.01957 D12 -0.00011 0.00017 -0.00004 0.00026 0.00022 0.00011 D13 -3.12297 0.00015 -0.00004 0.00026 0.00022 -3.12275 D14 -0.01255 0.00007 -0.00002 0.00008 0.00006 -0.01249 D15 3.13600 0.00004 0.00002 -0.00002 -0.00001 3.13600 D16 3.13932 0.00004 -0.00003 0.00020 0.00017 3.13949 D17 0.00469 0.00002 0.00001 0.00010 0.00011 0.00480 D18 0.00817 0.00004 0.00000 0.00012 0.00012 0.00829 D19 -3.13672 -0.00001 0.00002 -0.00002 0.00000 -3.13672 D20 -3.14042 0.00006 -0.00004 0.00022 0.00018 -3.14024 D21 -0.00213 0.00001 -0.00002 0.00008 0.00006 -0.00207 D22 0.00029 -0.00004 0.00001 -0.00013 -0.00012 0.00016 D23 3.13283 -0.00006 0.00004 -0.00017 -0.00013 3.13270 D24 -3.13800 0.00001 -0.00002 0.00001 -0.00001 -3.13801 D25 -0.00546 -0.00001 0.00002 -0.00003 -0.00001 -0.00547 D26 -0.00429 -0.00007 0.00001 -0.00006 -0.00004 -0.00434 D27 3.11844 -0.00005 0.00002 -0.00006 -0.00004 3.11840 D28 -3.13689 -0.00004 -0.00002 -0.00002 -0.00004 -3.13693 D29 -0.01416 -0.00002 -0.00002 -0.00002 -0.00004 -0.01419 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004638 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-5.943906D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276750 -0.297674 0.350695 2 8 0 0.668032 0.718913 0.668479 3 6 0 1.581803 0.404404 1.651940 4 6 0 1.608222 1.198747 2.801220 5 6 0 2.553801 0.947882 3.796123 6 6 0 3.463871 -0.101926 3.655984 7 6 0 3.429240 -0.895586 2.507200 8 6 0 2.493873 -0.646067 1.502414 9 1 0 2.480597 -1.249431 0.599394 10 1 0 4.139443 -1.709577 2.386423 11 1 0 4.196445 -0.298558 4.433726 12 1 0 2.574157 1.571546 4.686101 13 1 0 0.890912 2.008715 2.892213 14 1 0 0.203605 -1.203143 -0.042579 15 1 0 -0.877125 -0.568465 1.229832 16 1 0 -0.928705 0.120219 -0.419916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423745 0.000000 3 C 2.374946 1.378800 0.000000 4 C 3.434745 2.379661 1.397327 0.000000 5 C 4.629730 3.659332 2.416127 1.395307 0.000000 6 C 4.995547 4.173209 2.795486 2.421942 1.396411 7 C 4.329246 3.689414 2.415465 2.790839 2.413730 8 C 3.020627 2.427409 1.399186 2.423760 2.793809 9 H 2.927568 2.676667 2.156584 3.406267 3.879771 10 H 5.063637 4.571607 3.398515 3.877819 3.400530 11 H 6.056453 5.259471 3.881861 3.406743 2.158340 12 H 5.515197 4.527867 3.398988 2.150531 1.086937 13 H 3.625214 2.580360 2.142293 1.085754 2.169704 14 H 1.097853 2.101332 2.712016 3.978595 4.988583 15 H 1.098480 2.088054 2.677868 3.430634 4.544932 16 H 1.092485 2.023020 3.267415 4.239687 5.530630 6 7 8 9 10 6 C 0.000000 7 C 1.396711 0.000000 8 C 2.423809 1.395266 0.000000 9 H 3.409742 2.159827 1.086126 0.000000 10 H 2.157017 1.086994 2.149518 2.481326 0.000000 11 H 1.086376 2.157904 3.407655 4.307018 2.487101 12 H 2.157137 3.400812 3.880737 4.966673 4.301675 13 H 3.414420 3.876378 3.398366 4.289479 4.963312 14 H 5.051869 4.123189 2.818273 2.366213 4.652671 15 H 4.994809 4.503716 3.382891 3.483599 5.273120 16 H 5.996418 5.347107 3.999574 3.812909 6.075345 11 12 13 14 15 11 H 0.000000 12 H 2.488534 0.000000 13 H 4.315822 2.498492 0.000000 14 H 6.066165 5.973176 4.404705 0.000000 15 H 6.006571 5.332616 3.539960 1.786008 0.000000 16 H 7.071095 6.359859 4.224645 1.782077 1.788468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8738473 1.5467675 1.2364196 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8282619178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.766931571 A.U. after 7 cycles Convg = 0.2420D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496505 -0.000309894 -0.000542266 2 8 -0.000451740 0.000653922 0.000622087 3 6 -0.000604833 -0.000863057 0.000280725 4 6 0.000551331 0.000497423 -0.000360261 5 6 0.000004027 -0.000000781 -0.000000737 6 6 -0.000004064 0.000007710 -0.000000362 7 6 -0.000000610 0.000007052 0.000006926 8 6 0.000002862 0.000002780 -0.000000669 9 1 0.000005079 -0.000003257 0.000002476 10 1 0.000003395 0.000003881 0.000001679 11 1 0.000001233 0.000009734 0.000000538 12 1 -0.000004182 0.000008239 -0.000004108 13 1 -0.000001317 0.000000496 -0.000003798 14 1 0.000000656 -0.000002777 0.000000690 15 1 0.000002014 -0.000003328 -0.000001232 16 1 -0.000000357 -0.000008142 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863057 RMS 0.000271053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001135796 RMS 0.000176649 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 31 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.41D-08 DEPred=-5.94D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.48D-03 DXMaxT set to 1.00D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00338 0.01710 0.01802 0.01865 0.02246 Eigenvalues --- 0.02325 0.02418 0.02617 0.02738 0.02874 Eigenvalues --- 0.09708 0.10464 0.12510 0.12919 0.13879 Eigenvalues --- 0.14239 0.15742 0.15929 0.18970 0.19187 Eigenvalues --- 0.20108 0.20628 0.21924 0.22875 0.25039 Eigenvalues --- 0.31218 0.33586 0.34132 0.34473 0.35148 Eigenvalues --- 0.35208 0.35353 0.35498 0.35738 0.37165 Eigenvalues --- 0.39968 0.42436 0.45425 0.47245 0.48235 Eigenvalues --- 0.495721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.99162291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10956 -0.10444 -0.00639 -0.00027 0.00154 Iteration 1 RMS(Cart)= 0.00010130 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69049 0.00000 0.00000 0.00002 0.00002 2.69051 R2 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07463 R3 2.07583 0.00000 0.00000 -0.00001 -0.00001 2.07582 R4 2.06450 0.00000 0.00000 0.00001 0.00001 2.06450 R5 2.60555 0.00000 0.00000 0.00000 0.00000 2.60556 R6 2.64057 0.00000 0.00000 -0.00001 0.00000 2.64056 R7 2.64408 0.00000 0.00000 0.00001 0.00001 2.64409 R8 2.63675 0.00000 0.00000 0.00001 0.00001 2.63676 R9 2.05178 0.00000 0.00000 0.00000 0.00000 2.05177 R10 2.63883 -0.00001 0.00000 -0.00001 -0.00001 2.63882 R11 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R12 2.63940 -0.00001 0.00000 0.00000 -0.00001 2.63939 R13 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R14 2.63667 0.00000 0.00000 0.00000 0.00000 2.63667 R15 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R16 2.05248 0.00000 0.00000 0.00001 0.00000 2.05248 A1 1.95898 0.00000 0.00000 0.00000 0.00000 1.95898 A2 1.93914 0.00000 0.00002 -0.00002 0.00000 1.93913 A3 1.85493 0.00000 -0.00002 -0.00001 -0.00002 1.85490 A4 1.89918 0.00000 0.00001 0.00003 0.00004 1.89922 A5 1.90066 0.00000 0.00000 -0.00001 -0.00001 1.90065 A6 1.90992 0.00000 -0.00001 0.00000 -0.00001 1.90991 A7 2.02207 -0.00001 -0.00002 -0.00004 -0.00006 2.02202 A8 2.05954 0.00001 0.00002 0.00001 0.00003 2.05957 A9 2.12590 0.00000 -0.00001 0.00000 -0.00001 2.12589 A10 2.09713 -0.00002 -0.00001 -0.00001 -0.00001 2.09712 A11 2.09101 0.00001 0.00000 0.00000 0.00000 2.09102 A12 2.07204 0.00000 0.00001 0.00001 0.00001 2.07205 A13 2.12009 -0.00001 -0.00001 -0.00001 -0.00002 2.12007 A14 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A15 2.08674 0.00000 0.00000 -0.00002 -0.00002 2.08672 A16 2.09593 0.00000 0.00000 0.00001 0.00001 2.09594 A17 2.08699 0.00000 0.00000 -0.00001 -0.00001 2.08699 A18 2.09867 0.00000 0.00000 0.00001 0.00001 2.09868 A19 2.09751 0.00000 0.00001 0.00000 0.00000 2.09751 A20 2.10286 0.00000 0.00000 0.00000 0.00001 2.10286 A21 2.09521 0.00000 0.00001 0.00000 0.00001 2.09523 A22 2.08508 0.00000 -0.00001 -0.00001 -0.00002 2.08506 A23 2.08783 0.00001 0.00000 0.00000 0.00001 2.08783 A24 2.09203 0.00000 0.00000 0.00002 0.00001 2.09205 A25 2.10317 -0.00001 0.00000 -0.00002 -0.00002 2.10315 D1 -1.08669 0.00000 -0.00029 0.00002 -0.00027 -1.08696 D2 1.04427 0.00000 -0.00027 0.00004 -0.00023 1.04404 D3 3.12049 0.00000 -0.00028 0.00003 -0.00025 3.12025 D4 -2.09440 -0.00114 0.00000 0.00000 0.00000 -2.09440 D5 1.08482 -0.00079 0.00006 -0.00003 0.00003 1.08485 D6 -3.09636 0.00018 0.00002 -0.00004 -0.00002 -3.09638 D7 0.03512 0.00020 0.00001 -0.00005 -0.00004 0.03508 D8 0.00826 -0.00016 -0.00004 -0.00002 -0.00006 0.00820 D9 3.13974 -0.00014 -0.00005 -0.00003 -0.00008 3.13967 D10 3.10329 -0.00019 -0.00002 0.00006 0.00004 3.10333 D11 -0.01957 -0.00021 -0.00002 0.00004 0.00002 -0.01956 D12 0.00011 0.00017 0.00004 0.00003 0.00007 0.00018 D13 -3.12275 0.00014 0.00004 0.00001 0.00005 -3.12270 D14 -0.01249 0.00006 0.00002 -0.00001 0.00001 -0.01249 D15 3.13600 0.00004 0.00000 0.00000 0.00000 3.13599 D16 3.13949 0.00004 0.00003 0.00000 0.00003 3.13952 D17 0.00480 0.00002 0.00001 0.00001 0.00002 0.00482 D18 0.00829 0.00003 0.00001 0.00002 0.00003 0.00832 D19 -3.13672 -0.00001 -0.00001 0.00000 -0.00001 -3.13674 D20 -3.14024 0.00005 0.00003 0.00001 0.00004 -3.14020 D21 -0.00207 0.00001 0.00001 -0.00001 0.00000 -0.00207 D22 0.00016 -0.00003 -0.00001 0.00000 -0.00001 0.00015 D23 3.13270 -0.00006 -0.00002 -0.00001 -0.00004 3.13267 D24 -3.13801 0.00001 0.00000 0.00002 0.00002 -3.13798 D25 -0.00547 -0.00001 -0.00001 0.00001 0.00000 -0.00547 D26 -0.00434 -0.00007 -0.00001 -0.00003 -0.00004 -0.00437 D27 3.11840 -0.00005 -0.00001 -0.00001 -0.00001 3.11839 D28 -3.13693 -0.00004 0.00000 -0.00001 -0.00001 -3.13694 D29 -0.01419 -0.00002 0.00000 0.00001 0.00001 -0.01418 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.784466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3788 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3992 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0858 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3953 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.2414 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1044 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.2794 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.8151 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.8997 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4304 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8562 -DE/DX = 0.0 ! ! A8 A(2,3,4) 118.0029 -DE/DX = 0.0 ! ! A9 A(2,3,8) 121.8053 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.1566 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8061 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.7191 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.4721 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3492 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5616 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.088 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.576 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2451 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.1786 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.485 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0469 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4661 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.6236 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8646 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.503 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -62.2626 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 59.8322 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 178.7911 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -120.0 -DE/DX = -0.0011 ! ! D5 D(1,2,3,8) 62.1554 -DE/DX = -0.0008 ! ! D6 D(2,3,4,5) -177.4083 -DE/DX = 0.0002 ! ! D7 D(2,3,4,13) 2.0125 -DE/DX = 0.0002 ! ! D8 D(8,3,4,5) 0.4733 -DE/DX = -0.0002 ! ! D9 D(8,3,4,13) 179.894 -DE/DX = -0.0001 ! ! D10 D(2,3,8,7) 177.8054 -DE/DX = -0.0002 ! ! D11 D(2,3,8,9) -1.1214 -DE/DX = -0.0002 ! ! D12 D(4,3,8,7) 0.0064 -DE/DX = 0.0002 ! ! D13 D(4,3,8,9) -178.9204 -DE/DX = 0.0001 ! ! D14 D(3,4,5,6) -0.7159 -DE/DX = 0.0001 ! ! D15 D(3,4,5,12) 179.6795 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.8797 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.2751 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.4751 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.7211 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9224 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1186 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0093 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.4907 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.7947 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.3132 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.2485 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 178.6714 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.7329 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.8131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04520104 RMS(Int)= 0.01338968 Iteration 2 RMS(Cart)= 0.00139091 RMS(Int)= 0.01334472 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.01334472 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.01334472 Iteration 1 RMS(Cart)= 0.01847469 RMS(Int)= 0.00546211 Iteration 2 RMS(Cart)= 0.00755896 RMS(Int)= 0.00608565 Iteration 3 RMS(Cart)= 0.00309026 RMS(Int)= 0.00664380 Iteration 4 RMS(Cart)= 0.00126345 RMS(Int)= 0.00690953 Iteration 5 RMS(Cart)= 0.00051661 RMS(Int)= 0.00702359 Iteration 6 RMS(Cart)= 0.00021125 RMS(Int)= 0.00707108 Iteration 7 RMS(Cart)= 0.00008638 RMS(Int)= 0.00709064 Iteration 8 RMS(Cart)= 0.00003532 RMS(Int)= 0.00709866 Iteration 9 RMS(Cart)= 0.00001444 RMS(Int)= 0.00710194 Iteration 10 RMS(Cart)= 0.00000591 RMS(Int)= 0.00710328 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00710383 Iteration 12 RMS(Cart)= 0.00000099 RMS(Int)= 0.00710406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252329 -0.318307 0.308167 2 8 0 0.606694 0.734062 0.736115 3 6 0 1.526296 0.401411 1.708125 4 6 0 1.616239 1.223066 2.835412 5 6 0 2.591588 0.974210 3.801715 6 6 0 3.477731 -0.093936 3.651047 7 6 0 3.392659 -0.904224 2.516980 8 6 0 2.427128 -0.656578 1.540591 9 1 0 2.379512 -1.269972 0.645467 10 1 0 4.088923 -1.728233 2.383498 11 1 0 4.234570 -0.288092 4.405893 12 1 0 2.655659 1.616127 4.676611 13 1 0 0.920799 2.051125 2.933379 14 1 0 0.302367 -1.146248 -0.153602 15 1 0 -0.844043 -0.711950 1.146466 16 1 0 -0.922372 0.117538 -0.436616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424269 0.000000 3 C 2.375160 1.378814 0.000000 4 C 3.500621 2.380201 1.397850 0.000000 5 C 4.686506 3.659970 2.417863 1.395341 0.000000 6 C 5.013834 4.174358 2.797930 2.421757 1.396025 7 C 4.302104 3.690130 2.417073 2.789701 2.412627 8 C 2.968634 2.427970 1.399609 2.422223 2.792704 9 H 2.818869 2.677172 2.156557 3.404950 3.878560 10 H 5.014116 4.571945 3.399789 3.876668 3.399492 11 H 6.076556 5.260566 3.884342 3.406709 2.158200 12 H 5.593007 4.528112 3.400427 2.150559 1.087017 13 H 3.725879 2.580947 2.142296 1.085779 2.169168 14 H 1.098364 2.102326 2.712799 4.034119 5.037996 15 H 1.099011 2.089013 2.678347 3.556658 4.658008 16 H 1.092529 2.023226 3.267487 4.286363 5.571826 6 7 8 9 10 6 C 0.000000 7 C 1.396392 0.000000 8 C 2.423707 1.395319 0.000000 9 H 3.409201 2.159352 1.086171 0.000000 10 H 2.156655 1.087010 2.149535 2.480492 0.000000 11 H 1.086414 2.157875 3.407724 4.306522 2.487026 12 H 2.156826 3.399903 3.879695 4.965475 4.300855 13 H 3.413830 3.875251 3.397137 4.288597 4.962149 14 H 5.066128 4.091515 2.761282 2.228980 4.594953 15 H 5.033149 4.457008 3.295293 3.309636 5.186254 16 H 6.009544 5.327966 3.965823 3.741460 6.039287 11 12 13 14 15 11 H 0.000000 12 H 2.488433 0.000000 13 H 4.315242 2.497563 0.000000 14 H 6.081747 6.041494 4.487216 0.000000 15 H 6.049449 5.489060 3.733940 1.786910 0.000000 16 H 7.085794 6.418190 4.300337 1.782481 1.788948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9195718 1.5465752 1.2261260 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7803910867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767145718 A.U. after 13 cycles Convg = 0.3088D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368183 -0.000333068 -0.000865408 2 8 -0.002028650 -0.000938569 0.003548481 3 6 0.003936756 0.002070074 -0.003124314 4 6 -0.001230158 0.000233590 -0.000139830 5 6 -0.000510888 -0.000070187 -0.000361851 6 6 0.000543231 -0.000048489 0.000124015 7 6 -0.000289098 -0.000075153 -0.000044779 8 6 -0.000697267 -0.001342238 0.000879573 9 1 0.000512288 -0.000197928 0.000566234 10 1 -0.000020618 0.000005074 -0.000057592 11 1 -0.000063742 -0.000039896 0.000008569 12 1 -0.000102240 0.000012007 -0.000125041 13 1 -0.000086221 -0.000042938 0.000048594 14 1 -0.000838048 0.000616845 -0.000143592 15 1 0.000356994 0.000184132 -0.000356809 16 1 0.000149477 -0.000033257 0.000043749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936756 RMS 0.001076887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003795488 RMS 0.000805299 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 32 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00338 0.01710 0.01802 0.01866 0.02246 Eigenvalues --- 0.02326 0.02419 0.02616 0.02738 0.02874 Eigenvalues --- 0.09707 0.10465 0.12511 0.12921 0.13877 Eigenvalues --- 0.14240 0.15743 0.15929 0.18958 0.19188 Eigenvalues --- 0.20109 0.20624 0.21914 0.22869 0.25006 Eigenvalues --- 0.31203 0.33584 0.34130 0.34472 0.35148 Eigenvalues --- 0.35208 0.35353 0.35499 0.35737 0.37165 Eigenvalues --- 0.39969 0.42428 0.45424 0.47245 0.48231 Eigenvalues --- 0.495721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.26576705D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.00449 1.00449 Iteration 1 RMS(Cart)= 0.07639733 RMS(Int)= 0.00580193 Iteration 2 RMS(Cart)= 0.00420258 RMS(Int)= 0.00488203 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00488202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00488202 Iteration 1 RMS(Cart)= 0.04491272 RMS(Int)= 0.01330513 Iteration 2 RMS(Cart)= 0.01852173 RMS(Int)= 0.01481494 Iteration 3 RMS(Cart)= 0.00757954 RMS(Int)= 0.01617559 Iteration 4 RMS(Cart)= 0.00309919 RMS(Int)= 0.01682420 Iteration 5 RMS(Cart)= 0.00126731 RMS(Int)= 0.01710272 Iteration 6 RMS(Cart)= 0.00051827 RMS(Int)= 0.01721872 Iteration 7 RMS(Cart)= 0.00021196 RMS(Int)= 0.01726650 Iteration 8 RMS(Cart)= 0.00008669 RMS(Int)= 0.01728609 Iteration 9 RMS(Cart)= 0.00003545 RMS(Int)= 0.01729412 Iteration 10 RMS(Cart)= 0.00001450 RMS(Int)= 0.01729740 Iteration 11 RMS(Cart)= 0.00000593 RMS(Int)= 0.01729874 Iteration 12 RMS(Cart)= 0.00000243 RMS(Int)= 0.01729929 Iteration 13 RMS(Cart)= 0.00000099 RMS(Int)= 0.01729952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69148 0.00003 -0.00102 0.00005 0.00470 2.69618 R2 2.07561 -0.00084 -0.00095 -0.00003 0.00477 2.08038 R3 2.07683 -0.00053 -0.00098 -0.00003 0.00497 2.08180 R4 2.06458 -0.00013 -0.00009 0.00001 0.00041 2.06499 R5 2.60558 -0.00035 0.00000 0.00002 0.00017 2.60575 R6 2.64155 -0.00047 -0.00101 0.00000 0.00106 2.64261 R7 2.64488 0.00082 -0.00080 0.00000 -0.00003 2.64485 R8 2.63681 -0.00041 -0.00005 0.00000 0.00041 2.63723 R9 2.05182 0.00002 -0.00003 -0.00002 0.00027 2.05210 R10 2.63810 0.00029 0.00075 -0.00003 0.00043 2.63853 R11 2.05416 -0.00010 -0.00016 0.00001 0.00073 2.05489 R12 2.63880 0.00003 0.00063 -0.00002 0.00083 2.63963 R13 2.05302 -0.00003 -0.00006 -0.00001 0.00031 2.05334 R14 2.63677 -0.00017 -0.00011 0.00000 0.00033 2.63710 R15 2.05415 -0.00001 -0.00003 0.00000 0.00014 2.05430 R16 2.05257 -0.00038 -0.00005 -0.00003 0.00040 2.05297 A1 1.95918 0.00072 -0.00024 0.00003 0.00097 1.96015 A2 1.93927 -0.00009 -0.00028 0.00014 0.00064 1.93991 A3 1.85455 -0.00030 0.00054 -0.00017 -0.00171 1.85285 A4 1.89927 0.00002 -0.00018 0.00012 0.00020 1.89947 A5 1.90058 -0.00043 0.00015 -0.00006 -0.00033 1.90025 A6 1.90994 0.00005 0.00005 -0.00007 0.00016 1.91010 A7 2.02174 0.00380 0.00028 -0.00008 -0.00143 2.02032 A8 2.05965 -0.00325 -0.00008 0.00003 -0.00033 2.05932 A9 2.12617 0.00315 -0.00034 -0.00005 -0.00048 2.12569 A10 2.09376 0.00019 0.00344 -0.00001 0.00053 2.09429 A11 2.09281 -0.00011 -0.00184 0.00001 -0.00023 2.09258 A12 2.07126 0.00006 0.00073 0.00009 0.00027 2.07153 A13 2.11910 0.00005 0.00108 -0.00010 -0.00005 2.11905 A14 2.10066 0.00027 -0.00018 0.00000 -0.00031 2.10036 A15 2.08663 -0.00025 0.00015 -0.00005 0.00021 2.08685 A16 2.09588 -0.00001 0.00002 0.00004 0.00008 2.09596 A17 2.08629 -0.00017 0.00073 -0.00001 0.00029 2.08659 A18 2.09896 0.00010 -0.00027 -0.00003 -0.00033 2.09863 A19 2.09788 0.00007 -0.00043 0.00004 0.00007 2.09795 A20 2.10304 0.00009 -0.00022 0.00003 0.00008 2.10312 A21 2.09507 0.00003 0.00007 0.00008 0.00011 2.09518 A22 2.08501 -0.00011 0.00018 -0.00011 -0.00013 2.08487 A23 2.08953 -0.00026 -0.00171 -0.00002 -0.00043 2.08910 A24 2.09130 0.00083 0.00064 0.00008 0.00013 2.09144 A25 2.10225 -0.00057 0.00102 -0.00006 0.00034 2.10258 D1 -1.08716 -0.00056 0.00317 -0.00248 -0.00051 -1.08767 D2 1.04415 -0.00009 0.00256 -0.00220 0.00091 1.04506 D3 3.12024 -0.00026 0.00279 -0.00232 0.00043 3.12066 D4 -2.26893 -0.00032 0.17532 0.00000 0.00000 -2.26893 D5 0.96401 -0.00149 0.12126 0.00041 0.00341 0.96742 D6 -3.06891 -0.00081 -0.02743 -0.00002 -0.00240 -3.07132 D7 0.06614 -0.00076 -0.03091 -0.00014 -0.00377 0.06238 D8 -0.01690 0.00051 0.02550 -0.00042 -0.00581 -0.02271 D9 3.11815 0.00055 0.02202 -0.00054 -0.00717 3.11099 D10 3.07392 0.00054 0.02938 0.00001 -0.00003 3.07389 D11 -0.05216 0.00057 0.03261 -0.00001 -0.00342 -0.05558 D12 0.02541 -0.00048 -0.02563 0.00042 0.00350 0.02891 D13 -3.10067 -0.00045 -0.02240 0.00041 0.00011 -3.10056 D14 -0.00261 -0.00019 -0.00999 0.00012 0.00560 0.00299 D15 -3.14041 -0.00010 6.30459 0.00002 0.00915 -3.13126 D16 -3.13748 -0.00024 6.30498 0.00024 0.00700 -3.13048 D17 0.00790 -0.00015 -0.00322 0.00014 0.01055 0.01845 D18 0.01346 -0.00015 -0.00531 0.00017 -0.00308 0.01039 D19 -3.13831 0.00007 0.00159 -0.00003 0.00180 -3.13651 D20 -3.13193 -0.00024 -0.00852 0.00028 -0.00665 -3.13858 D21 -0.00052 -0.00001 -0.00162 0.00008 -0.00177 -0.00229 D22 -0.00484 0.00018 0.00515 -0.00017 0.00076 -0.00408 D23 3.12421 0.00021 0.00866 -0.00023 0.00901 3.13322 D24 -3.13626 -0.00005 -0.00175 0.00003 -0.00411 -3.14038 D25 -0.00721 -0.00002 0.00176 -0.00002 0.00414 -0.00307 D26 -0.01455 0.00015 0.01031 -0.00013 -0.00097 -0.01553 D27 3.11142 0.00012 0.00705 -0.00011 0.00244 3.11386 D28 3.13951 0.00012 -6.30458 -0.00007 -0.00918 3.13033 D29 -0.01770 0.00010 0.00356 -0.00005 -0.00577 -0.02347 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.009384 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-4.678995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253271 -0.319850 0.309017 2 8 0 0.607378 0.735113 0.735591 3 6 0 1.526979 0.402191 1.707634 4 6 0 1.617626 1.225024 2.834700 5 6 0 2.591250 0.974212 3.802552 6 6 0 3.478859 -0.092768 3.650165 7 6 0 3.394761 -0.902137 2.514829 8 6 0 2.429243 -0.654256 1.538234 9 1 0 2.380735 -1.268107 0.643212 10 1 0 4.086820 -1.730247 2.384271 11 1 0 4.233260 -0.289451 4.407034 12 1 0 2.650735 1.611568 4.681576 13 1 0 0.925137 2.055986 2.930561 14 1 0 0.301556 -1.150628 -0.153505 15 1 0 -0.846831 -0.713063 1.149662 16 1 0 -0.922816 0.116412 -0.436285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426755 0.000000 3 C 2.376291 1.378902 0.000000 4 C 3.502280 2.380520 1.398410 0.000000 5 C 4.687289 3.660487 2.418380 1.395560 0.000000 6 C 5.014342 4.174391 2.797901 2.421931 1.396252 7 C 4.302650 3.689957 2.416908 2.790222 2.413410 8 C 2.969627 2.427710 1.399592 2.423065 2.793795 9 H 2.819373 2.676980 2.156801 3.405974 3.879915 10 H 5.013211 4.571943 3.399694 3.877297 3.400345 11 H 6.076481 5.260822 3.884468 3.406965 2.158342 12 H 5.593111 4.529269 3.401434 2.151204 1.087403 13 H 3.729039 2.581389 2.143082 1.085923 2.169455 14 H 1.100887 2.107140 2.716016 4.037961 5.040637 15 H 1.101641 2.093656 2.681436 3.559366 4.658876 16 H 1.092744 2.024247 3.267958 4.287448 5.572451 6 7 8 9 10 6 C 0.000000 7 C 1.396832 0.000000 8 C 2.424297 1.395495 0.000000 9 H 3.410141 2.159891 1.086384 0.000000 10 H 2.157183 1.087086 2.149673 2.481045 0.000000 11 H 1.086579 2.158450 3.408456 4.307664 2.487751 12 H 2.157397 3.401041 3.881188 4.967274 4.302055 13 H 3.414158 3.875870 3.397988 4.289560 4.962886 14 H 5.067763 4.092635 2.763226 2.229696 4.593962 15 H 5.034767 4.459880 3.299562 3.313872 5.186505 16 H 6.009790 5.328037 3.965975 3.741077 6.038389 11 12 13 14 15 11 H 0.000000 12 H 2.488701 0.000000 13 H 4.315637 2.498249 0.000000 14 H 6.082634 6.043705 4.492515 0.000000 15 H 6.049566 5.487376 3.738864 1.791229 0.000000 16 H 7.085731 6.418587 4.302618 1.784501 1.791376 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9129764 1.5460904 1.2258845 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6638060811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767098691 A.U. after 9 cycles Convg = 0.4486D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792835 -0.000776484 -0.000231179 2 8 -0.002964949 -0.002362810 0.003150955 3 6 0.004281929 0.002769940 -0.003162918 4 6 -0.001150881 -0.000073949 -0.000265645 5 6 -0.000501514 -0.000071517 -0.000442847 6 6 0.000263365 -0.000363954 0.000146071 7 6 -0.000547275 -0.000120567 0.000302832 8 6 -0.000758325 -0.001515310 0.001192307 9 1 0.000528518 -0.000097207 0.000695246 10 1 0.000198500 0.000282758 -0.000197384 11 1 -0.000104499 -0.000020967 -0.000110820 12 1 0.000086669 0.000050504 -0.000500755 13 1 -0.000227553 -0.000315013 0.000151719 14 1 -0.001516393 0.001921189 0.000664328 15 1 0.001399889 0.000854209 -0.001583431 16 1 0.000219684 -0.000160823 0.000191522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004281929 RMS 0.001303057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003944317 RMS 0.000941758 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 32 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.70D-05 DEPred=-4.68D-05 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.83D-02 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00338 0.01728 0.01803 0.01870 0.02254 Eigenvalues --- 0.02325 0.02403 0.02619 0.02747 0.02873 Eigenvalues --- 0.09694 0.10467 0.12509 0.12921 0.13888 Eigenvalues --- 0.14240 0.15744 0.15929 0.18891 0.19178 Eigenvalues --- 0.20104 0.20621 0.21919 0.22906 0.24991 Eigenvalues --- 0.31086 0.33642 0.34203 0.34475 0.35148 Eigenvalues --- 0.35208 0.35354 0.35496 0.35793 0.37116 Eigenvalues --- 0.39933 0.42430 0.45458 0.47264 0.48272 Eigenvalues --- 0.494731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.60407296D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.57480 1.57480 Iteration 1 RMS(Cart)= 0.05653322 RMS(Int)= 0.00346850 Iteration 2 RMS(Cart)= 0.00365677 RMS(Int)= 0.00020326 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00020309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020309 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69618 -0.00163 -0.00740 0.00052 -0.00688 2.68930 R2 2.08038 -0.00250 -0.00751 0.00089 -0.00661 2.07376 R3 2.08180 -0.00227 -0.00783 0.00043 -0.00739 2.07441 R4 2.06499 -0.00033 -0.00064 0.00007 -0.00057 2.06442 R5 2.60575 -0.00028 -0.00026 -0.00436 -0.00462 2.60112 R6 2.64261 -0.00098 -0.00167 0.00156 -0.00005 2.64256 R7 2.64485 0.00080 0.00005 -0.00003 0.00008 2.64493 R8 2.63723 -0.00061 -0.00065 -0.00144 -0.00209 2.63513 R9 2.05210 -0.00009 -0.00043 -0.00012 -0.00055 2.05155 R10 2.63853 0.00009 -0.00068 0.00146 0.00072 2.63926 R11 2.05489 -0.00037 -0.00115 0.00028 -0.00087 2.05402 R12 2.63963 -0.00043 -0.00131 -0.00036 -0.00173 2.63790 R13 2.05334 -0.00014 -0.00049 0.00001 -0.00048 2.05285 R14 2.63710 -0.00032 -0.00052 0.00120 0.00068 2.63778 R15 2.05430 -0.00006 -0.00023 0.00018 -0.00004 2.05425 R16 2.05297 -0.00054 -0.00064 -0.00081 -0.00145 2.05152 A1 1.96015 0.00046 -0.00153 0.00518 0.00364 1.96380 A2 1.93991 -0.00031 -0.00100 0.00001 -0.00100 1.93891 A3 1.85285 -0.00007 0.00269 -0.00479 -0.00210 1.85074 A4 1.89947 0.00010 -0.00032 0.00304 0.00272 1.90219 A5 1.90025 -0.00030 0.00052 -0.00504 -0.00452 1.89573 A6 1.91010 0.00012 -0.00025 0.00124 0.00098 1.91108 A7 2.02032 0.00394 0.00225 0.01519 0.01743 2.03775 A8 2.05932 -0.00322 0.00052 -0.01445 -0.01468 2.04464 A9 2.12569 0.00328 0.00075 0.01824 0.01827 2.14396 A10 2.09429 0.00004 -0.00084 0.00136 -0.00001 2.09428 A11 2.09258 -0.00007 0.00035 0.00003 0.00047 2.09305 A12 2.07153 -0.00001 -0.00042 -0.00110 -0.00155 2.06997 A13 2.11905 0.00007 0.00008 0.00104 0.00108 2.12013 A14 2.10036 0.00037 0.00048 0.00051 0.00096 2.10132 A15 2.08685 -0.00031 -0.00033 -0.00092 -0.00124 2.08561 A16 2.09596 -0.00006 -0.00012 0.00036 0.00026 2.09622 A17 2.08659 -0.00023 -0.00046 -0.00144 -0.00200 2.08458 A18 2.09863 0.00017 0.00052 0.00065 0.00122 2.09986 A19 2.09795 0.00006 -0.00011 0.00085 0.00079 2.09875 A20 2.10312 0.00005 -0.00013 0.00253 0.00239 2.10551 A21 2.09518 0.00001 -0.00018 0.00054 0.00040 2.09558 A22 2.08487 -0.00005 0.00021 -0.00304 -0.00280 2.08208 A23 2.08910 -0.00015 0.00068 -0.00232 -0.00156 2.08754 A24 2.09144 0.00077 -0.00021 0.00859 0.00833 2.09977 A25 2.10258 -0.00063 -0.00053 -0.00624 -0.00681 2.09577 D1 -1.08767 -0.00043 0.00080 -0.10733 -0.10654 -1.19420 D2 1.04506 -0.00021 -0.00144 -0.09968 -0.10112 0.94394 D3 3.12066 -0.00027 -0.00067 -0.10107 -0.10174 3.01893 D4 -2.26893 -0.00025 0.00000 0.00000 0.00000 -2.26893 D5 0.96742 -0.00150 -0.00537 -0.06250 -0.06793 0.89948 D6 -3.07132 -0.00075 0.00379 -0.03525 -0.03083 -3.10215 D7 0.06238 -0.00072 0.00593 -0.03810 -0.03164 0.03074 D8 -0.02271 0.00066 0.00914 0.02705 0.03613 0.01342 D9 3.11099 0.00070 0.01129 0.02421 0.03533 -3.13687 D10 3.07389 0.00053 0.00004 0.03508 0.03570 3.10959 D11 -0.05558 0.00066 0.00538 0.03319 0.03904 -0.01654 D12 0.02891 -0.00057 -0.00551 -0.02783 -0.03336 -0.00445 D13 -3.10056 -0.00045 -0.00017 -0.02972 -0.03002 -3.13058 D14 0.00299 -0.00034 -0.00882 -0.00922 -0.01792 -0.01492 D15 -3.13126 -0.00032 -0.01442 -0.00098 -0.01538 3.13654 D16 -3.13048 -0.00038 -0.01102 -0.00629 -0.01708 3.13563 D17 0.01845 -0.00035 -0.01662 0.00196 -0.01455 0.00390 D18 0.01039 -0.00006 0.00485 -0.00781 -0.00302 0.00737 D19 -3.13651 0.00002 -0.00283 0.00467 0.00177 -3.13473 D20 -3.13858 -0.00009 0.01047 -0.01611 -0.00557 3.13903 D21 -0.00229 0.00000 0.00279 -0.00363 -0.00078 -0.00307 D22 -0.00408 0.00015 -0.00120 0.00703 0.00577 0.00168 D23 3.13322 -0.00002 -0.01419 0.01746 0.00331 3.13653 D24 -3.14038 0.00007 0.00648 -0.00545 0.00097 -3.13940 D25 -0.00307 -0.00010 -0.00651 0.00498 -0.00148 -0.00455 D26 -0.01553 0.00017 0.00154 0.01078 0.01241 -0.00312 D27 3.11386 0.00006 -0.00383 0.01279 0.00919 3.12305 D28 3.13033 0.00034 0.01445 0.00041 0.01484 -3.13801 D29 -0.02347 0.00023 0.00908 0.00242 0.01161 -0.01185 Item Value Threshold Converged? Maximum Force 0.003944 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.240689 0.001800 NO RMS Displacement 0.056949 0.001200 NO Predicted change in Energy=-3.235659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249304 -0.317171 0.302935 2 8 0 0.603570 0.733861 0.742473 3 6 0 1.547665 0.410324 1.690439 4 6 0 1.625115 1.231096 2.819955 5 6 0 2.592020 0.984508 3.794013 6 6 0 3.474290 -0.089588 3.657979 7 6 0 3.386672 -0.911139 2.532831 8 6 0 2.429619 -0.666904 1.546521 9 1 0 2.380738 -1.301220 0.666851 10 1 0 4.071286 -1.747171 2.414253 11 1 0 4.222877 -0.284234 4.420755 12 1 0 2.649060 1.629713 4.666882 13 1 0 0.927034 2.057566 2.910661 14 1 0 0.286168 -1.076577 -0.280872 15 1 0 -0.745993 -0.804139 1.152152 16 1 0 -0.999395 0.151074 -0.338580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423115 0.000000 3 C 2.384012 1.376455 0.000000 4 C 3.499423 2.367853 1.398382 0.000000 5 C 4.685628 3.650842 2.417724 1.394453 0.000000 6 C 5.017296 4.173640 2.798752 2.421970 1.396635 7 C 4.306455 3.695546 2.416162 2.788314 2.411541 8 C 2.974130 2.437846 1.399634 2.423069 2.793699 9 H 2.831591 2.702887 2.161279 3.408731 3.879218 10 H 5.016977 4.579893 3.398140 3.875360 3.399123 11 H 6.079303 5.259815 3.885074 3.406927 2.159215 12 H 5.588820 4.515259 3.399882 2.149069 1.086943 13 H 3.717981 2.560832 2.141852 1.085632 2.168857 14 H 1.097387 2.103726 2.772781 4.090630 5.115633 15 H 1.097729 2.086768 2.650573 3.542019 4.617468 16 H 1.092443 2.019360 3.266748 4.246274 5.538158 6 7 8 9 10 6 C 0.000000 7 C 1.395916 0.000000 8 C 2.425466 1.395854 0.000000 9 H 3.407455 2.155446 1.085617 0.000000 10 H 2.156581 1.087063 2.148256 2.471889 0.000000 11 H 1.086323 2.157894 3.409316 4.303433 2.487814 12 H 2.157519 3.399144 3.880626 4.966147 4.301211 13 H 3.414274 3.873730 3.397260 4.292946 4.960722 14 H 5.162636 4.190157 2.846327 2.309949 4.694732 15 H 4.959893 4.358514 3.202948 3.202976 5.068371 16 H 6.003687 5.348914 3.997603 3.813836 6.073980 11 12 13 14 15 11 H 0.000000 12 H 2.490115 0.000000 13 H 4.315900 2.496547 0.000000 14 H 6.183104 6.114535 4.518787 0.000000 15 H 5.970238 5.459244 3.752429 1.786935 0.000000 16 H 7.079046 6.368065 4.231242 1.778519 1.788554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9160880 1.5466860 1.2252748 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7679158870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767434850 A.U. after 12 cycles Convg = 0.7489D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839167 0.000003930 -0.000937147 2 8 -0.000640000 0.000624840 0.001248960 3 6 -0.001021014 -0.001213955 0.000467385 4 6 0.001140526 0.000904001 -0.000480384 5 6 -0.000189509 0.000204893 -0.000084247 6 6 0.000082653 -0.000094567 -0.000046906 7 6 0.000073834 -0.000039011 0.000037324 8 6 -0.000205811 -0.000086425 -0.000064367 9 1 -0.000241736 0.000039699 -0.000127696 10 1 0.000006383 0.000030934 0.000049301 11 1 -0.000006820 0.000003934 -0.000005958 12 1 -0.000004705 -0.000006432 0.000019145 13 1 -0.000041889 -0.000001113 -0.000001955 14 1 0.000323823 -0.000133011 -0.000095018 15 1 -0.000018537 -0.000160303 0.000025952 16 1 -0.000096366 -0.000077413 -0.000004390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248960 RMS 0.000443629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002347270 RMS 0.000400717 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 32 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-04 DEPred=-3.24D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4090D-02 6.6291D-01 Trust test= 1.04D+00 RLast= 2.21D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 Eigenvalues --- 0.00313 0.01725 0.01801 0.01868 0.02254 Eigenvalues --- 0.02260 0.02337 0.02606 0.02743 0.02868 Eigenvalues --- 0.09708 0.10470 0.12518 0.12968 0.13899 Eigenvalues --- 0.14415 0.15754 0.15936 0.19032 0.19255 Eigenvalues --- 0.20272 0.20783 0.21978 0.22960 0.25751 Eigenvalues --- 0.31113 0.33806 0.34290 0.34703 0.35152 Eigenvalues --- 0.35208 0.35355 0.35496 0.35989 0.37103 Eigenvalues --- 0.40039 0.42448 0.45553 0.47265 0.48464 Eigenvalues --- 0.496581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.39453829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03118 0.01501 -0.04619 Iteration 1 RMS(Cart)= 0.01093146 RMS(Int)= 0.00011590 Iteration 2 RMS(Cart)= 0.00012082 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000624 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68930 -0.00007 0.00000 0.00008 0.00009 2.68938 R2 2.07376 0.00029 0.00001 0.00082 0.00083 2.07459 R3 2.07441 0.00010 0.00000 -0.00003 -0.00003 2.07438 R4 2.06442 0.00004 0.00000 0.00008 0.00008 2.06450 R5 2.60112 -0.00037 -0.00014 -0.00056 -0.00069 2.60043 R6 2.64256 0.00011 0.00005 0.00006 0.00011 2.64267 R7 2.64493 -0.00025 0.00000 -0.00037 -0.00037 2.64456 R8 2.63513 -0.00014 -0.00005 -0.00039 -0.00043 2.63470 R9 2.05155 0.00002 0.00000 0.00006 0.00006 2.05161 R10 2.63926 0.00021 0.00004 0.00048 0.00052 2.63977 R11 2.05402 0.00001 0.00001 -0.00001 -0.00001 2.05402 R12 2.63790 0.00004 -0.00002 -0.00005 -0.00007 2.63783 R13 2.05285 -0.00001 0.00000 -0.00004 -0.00004 2.05281 R14 2.63778 0.00008 0.00004 0.00013 0.00017 2.63795 R15 2.05425 -0.00002 0.00001 -0.00006 -0.00005 2.05420 R16 2.05152 0.00009 -0.00003 0.00017 0.00014 2.05166 A1 1.96380 -0.00039 0.00016 -0.00215 -0.00199 1.96181 A2 1.93891 0.00016 0.00000 0.00085 0.00085 1.93976 A3 1.85074 0.00023 -0.00014 0.00135 0.00121 1.85195 A4 1.90219 -0.00002 0.00009 -0.00046 -0.00037 1.90182 A5 1.89573 0.00007 -0.00016 0.00024 0.00009 1.89582 A6 1.91108 -0.00004 0.00004 0.00025 0.00028 1.91137 A7 2.03775 -0.00053 0.00048 -0.00227 -0.00179 2.03596 A8 2.04464 0.00046 -0.00047 0.00186 0.00136 2.04600 A9 2.14396 -0.00067 0.00055 -0.00252 -0.00200 2.14196 A10 2.09428 0.00020 0.00002 0.00079 0.00079 2.09507 A11 2.09305 -0.00010 0.00000 -0.00062 -0.00061 2.09243 A12 2.06997 0.00004 -0.00004 0.00012 0.00008 2.07005 A13 2.12013 0.00006 0.00003 0.00050 0.00053 2.12066 A14 2.10132 -0.00004 0.00002 0.00000 0.00002 2.10134 A15 2.08561 0.00004 -0.00003 0.00026 0.00023 2.08584 A16 2.09622 0.00000 0.00001 -0.00028 -0.00026 2.09595 A17 2.08458 0.00006 -0.00005 0.00043 0.00037 2.08496 A18 2.09986 -0.00002 0.00002 -0.00032 -0.00030 2.09956 A19 2.09875 -0.00004 0.00003 -0.00010 -0.00007 2.09867 A20 2.10551 -0.00007 0.00008 -0.00049 -0.00041 2.10510 A21 2.09558 -0.00001 0.00002 -0.00017 -0.00016 2.09542 A22 2.08208 0.00008 -0.00009 0.00067 0.00057 2.08265 A23 2.08754 -0.00005 -0.00007 -0.00013 -0.00020 2.08734 A24 2.09977 -0.00024 0.00027 -0.00186 -0.00159 2.09817 A25 2.09577 0.00028 -0.00020 0.00200 0.00180 2.09757 D1 -1.19420 0.00001 -0.00335 -0.01976 -0.02311 -1.21731 D2 0.94394 -0.00018 -0.00311 -0.02128 -0.02440 0.91954 D3 3.01893 0.00000 -0.00315 -0.01972 -0.02287 2.99606 D4 -2.26893 -0.00235 0.00000 0.00000 0.00000 -2.26893 D5 0.89948 -0.00178 -0.00196 -0.00589 -0.00785 0.89163 D6 -3.10215 0.00032 -0.00107 -0.00220 -0.00327 -3.10542 D7 0.03074 0.00035 -0.00116 -0.00293 -0.00408 0.02666 D8 0.01342 -0.00024 0.00086 0.00346 0.00432 0.01774 D9 -3.13687 -0.00021 0.00077 0.00273 0.00350 -3.13337 D10 3.10959 -0.00033 0.00111 0.00280 0.00393 3.11352 D11 -0.01654 -0.00039 0.00106 0.00203 0.00309 -0.01344 D12 -0.00445 0.00025 -0.00088 -0.00326 -0.00414 -0.00859 D13 -3.13058 0.00019 -0.00093 -0.00404 -0.00498 -3.13555 D14 -0.01492 0.00010 -0.00030 -0.00155 -0.00185 -0.01677 D15 3.13654 0.00008 -0.00006 -0.00053 -0.00059 3.13595 D16 3.13563 0.00006 -0.00021 -0.00080 -0.00101 3.13462 D17 0.00390 0.00004 0.00003 0.00021 0.00025 0.00415 D18 0.00737 0.00005 -0.00024 -0.00053 -0.00077 0.00660 D19 -3.13473 -0.00001 0.00014 0.00011 0.00024 -3.13449 D20 3.13903 0.00007 -0.00048 -0.00155 -0.00203 3.13700 D21 -0.00307 0.00001 -0.00011 -0.00091 -0.00102 -0.00409 D22 0.00168 -0.00004 0.00021 0.00072 0.00093 0.00262 D23 3.13653 -0.00007 0.00052 0.00123 0.00175 3.13828 D24 -3.13940 0.00001 -0.00016 0.00009 -0.00007 -3.13947 D25 -0.00455 -0.00002 0.00014 0.00060 0.00074 -0.00381 D26 -0.00312 -0.00011 0.00034 0.00117 0.00152 -0.00160 D27 3.12305 -0.00005 0.00040 0.00192 0.00232 3.12536 D28 -3.13801 -0.00008 0.00004 0.00067 0.00071 -3.13731 D29 -0.01185 -0.00002 0.00010 0.00141 0.00151 -0.01034 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.047829 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-7.275148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244627 -0.318663 0.303110 2 8 0 0.604854 0.735989 0.740688 3 6 0 1.549340 0.414912 1.688567 4 6 0 1.626444 1.235270 2.818477 5 6 0 2.592051 0.986617 3.792967 6 6 0 3.471600 -0.090193 3.657961 7 6 0 3.382054 -0.912977 2.533910 8 6 0 2.426195 -0.666514 1.546868 9 1 0 2.372591 -1.301917 0.668166 10 1 0 4.063586 -1.751783 2.417451 11 1 0 4.219015 -0.286323 4.421473 12 1 0 2.649897 1.631317 4.666153 13 1 0 0.929747 2.063039 2.908341 14 1 0 0.290477 -1.064347 -0.299253 15 1 0 -0.720683 -0.822577 1.154238 16 1 0 -1.011119 0.148150 -0.319868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423160 0.000000 3 C 2.382423 1.376088 0.000000 4 C 3.498955 2.368572 1.398438 0.000000 5 C 4.682905 3.650777 2.417146 1.394222 0.000000 6 C 5.011742 4.172683 2.797986 2.422021 1.396908 7 C 4.299126 3.694262 2.415933 2.788926 2.412009 8 C 2.966686 2.436027 1.399441 2.423505 2.793799 9 H 2.819554 2.698744 2.160200 3.408503 3.879425 10 H 5.008490 4.578578 3.398128 3.875948 3.399456 11 H 6.073389 5.258846 3.884285 3.406797 2.159261 12 H 5.587203 4.515871 3.399542 2.149003 1.086939 13 H 3.720066 2.562291 2.141977 1.085663 2.168987 14 H 1.097826 2.102742 2.779276 4.097962 5.123472 15 H 1.097714 2.087391 2.640055 3.537433 4.605463 16 H 1.092486 2.020322 3.265107 4.241200 5.531842 6 7 8 9 10 6 C 0.000000 7 C 1.395881 0.000000 8 C 2.425227 1.395944 0.000000 9 H 3.408074 2.156685 1.085693 0.000000 10 H 2.156431 1.087035 2.148668 2.474236 0.000000 11 H 1.086300 2.157799 3.409120 4.304419 2.487536 12 H 2.157601 3.399403 3.880722 4.966353 4.301225 13 H 3.414579 3.874362 3.397562 4.292216 4.961330 14 H 5.169919 4.196138 2.850917 2.308146 4.699937 15 H 4.937636 4.329447 3.175115 3.167708 5.034716 16 H 5.997891 5.345092 3.995436 3.811614 6.070856 11 12 13 14 15 11 H 0.000000 12 H 2.489847 0.000000 13 H 4.316058 2.497039 0.000000 14 H 6.190637 6.122804 4.525248 0.000000 15 H 5.946681 5.451234 3.758667 1.787046 0.000000 16 H 7.072721 6.361071 4.225529 1.778968 1.788757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9113313 1.5491254 1.2266129 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8440431674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.767442722 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093747 -0.000274823 -0.001253972 2 8 -0.001027094 0.000942185 0.001401131 3 6 -0.001310958 -0.001710373 0.000639176 4 6 0.001225135 0.001084648 -0.000807172 5 6 -0.000008663 0.000032406 0.000012584 6 6 0.000003977 0.000016699 -0.000006853 7 6 0.000034118 -0.000013843 -0.000002589 8 6 0.000011313 -0.000010310 -0.000003018 9 1 -0.000037456 0.000025286 -0.000023097 10 1 0.000005847 0.000010635 0.000022871 11 1 0.000003744 -0.000003790 0.000005016 12 1 -0.000001441 0.000009635 0.000009195 13 1 -0.000013905 -0.000007983 0.000010790 14 1 0.000062127 -0.000033363 -0.000025014 15 1 -0.000014161 -0.000044824 0.000029267 16 1 -0.000026329 -0.000022185 -0.000008314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710373 RMS 0.000561778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002495743 RMS 0.000388985 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 32 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.87D-06 DEPred=-7.28D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.4142D-01 1.3041D-01 Trust test= 1.08D+00 RLast= 4.35D-02 DXMaxT set to 1.30D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00289 0.01735 0.01796 0.01870 0.02254 Eigenvalues --- 0.02304 0.02440 0.02619 0.02751 0.02878 Eigenvalues --- 0.09688 0.10454 0.12505 0.12868 0.13863 Eigenvalues --- 0.14202 0.15743 0.15923 0.18713 0.19234 Eigenvalues --- 0.20364 0.20643 0.21980 0.23018 0.25628 Eigenvalues --- 0.31121 0.33705 0.34179 0.34475 0.35149 Eigenvalues --- 0.35208 0.35354 0.35495 0.35814 0.37089 Eigenvalues --- 0.39985 0.42436 0.45511 0.47322 0.48286 Eigenvalues --- 0.498211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.53608146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09869 -0.10784 0.00441 0.00474 Iteration 1 RMS(Cart)= 0.00130499 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68938 -0.00002 0.00005 -0.00014 -0.00009 2.68929 R2 2.07459 0.00006 0.00012 0.00011 0.00023 2.07482 R3 2.07438 0.00005 0.00004 0.00008 0.00013 2.07450 R4 2.06450 0.00002 0.00001 0.00003 0.00005 2.06455 R5 2.60043 -0.00001 -0.00003 -0.00005 -0.00008 2.60035 R6 2.64267 0.00008 0.00001 0.00014 0.00014 2.64281 R7 2.64456 -0.00001 -0.00004 0.00005 0.00001 2.64458 R8 2.63470 0.00002 -0.00003 0.00006 0.00003 2.63473 R9 2.05161 0.00000 0.00001 0.00000 0.00001 2.05161 R10 2.63977 0.00002 0.00004 0.00003 0.00007 2.63984 R11 2.05402 0.00001 0.00000 0.00003 0.00003 2.05405 R12 2.63783 0.00001 0.00001 0.00003 0.00004 2.63787 R13 2.05281 0.00001 0.00000 0.00002 0.00002 2.05283 R14 2.63795 0.00003 0.00001 0.00004 0.00004 2.63800 R15 2.05420 0.00000 -0.00001 0.00000 -0.00001 2.05419 R16 2.05166 0.00001 0.00003 0.00000 0.00002 2.05168 A1 1.96181 -0.00007 -0.00023 -0.00015 -0.00039 1.96142 A2 1.93976 0.00002 0.00009 0.00009 0.00018 1.93994 A3 1.85195 0.00005 0.00015 0.00011 0.00025 1.85220 A4 1.90182 0.00000 -0.00006 0.00000 -0.00006 1.90176 A5 1.89582 0.00001 0.00005 -0.00005 0.00001 1.89582 A6 1.91137 -0.00001 0.00002 0.00000 0.00002 1.91139 A7 2.03596 0.00005 -0.00033 0.00054 0.00021 2.03616 A8 2.04600 0.00009 0.00027 0.00015 0.00042 2.04642 A9 2.14196 -0.00009 -0.00036 -0.00009 -0.00045 2.14152 A10 2.09507 -0.00001 0.00008 -0.00007 0.00002 2.09508 A11 2.09243 0.00000 -0.00006 0.00001 -0.00006 2.09237 A12 2.07005 0.00001 0.00002 0.00009 0.00011 2.07016 A13 2.12066 -0.00001 0.00004 -0.00009 -0.00005 2.12061 A14 2.10134 -0.00001 -0.00001 0.00000 -0.00001 2.10133 A15 2.08584 0.00001 0.00003 0.00002 0.00005 2.08589 A16 2.09595 0.00000 -0.00003 -0.00001 -0.00004 2.09591 A17 2.08496 0.00001 0.00005 0.00004 0.00009 2.08505 A18 2.09956 0.00000 -0.00004 0.00007 0.00003 2.09958 A19 2.09867 -0.00002 -0.00001 -0.00010 -0.00012 2.09855 A20 2.10510 -0.00001 -0.00006 -0.00004 -0.00010 2.10499 A21 2.09542 -0.00001 -0.00002 -0.00009 -0.00011 2.09531 A22 2.08265 0.00002 0.00008 0.00014 0.00022 2.08287 A23 2.08734 0.00002 0.00000 0.00007 0.00007 2.08741 A24 2.09817 -0.00006 -0.00023 -0.00027 -0.00050 2.09767 A25 2.09757 0.00005 0.00024 0.00020 0.00044 2.09801 D1 -1.21731 0.00000 -0.00130 -0.00247 -0.00378 -1.22109 D2 0.91954 -0.00003 -0.00149 -0.00252 -0.00400 0.91554 D3 2.99606 0.00000 -0.00133 -0.00240 -0.00373 2.99233 D4 -2.26893 -0.00250 0.00000 0.00000 0.00000 -2.26893 D5 0.89163 -0.00171 -0.00017 0.00063 0.00046 0.89210 D6 -3.10542 0.00040 -0.00003 0.00051 0.00047 -3.10495 D7 0.02666 0.00046 -0.00010 0.00100 0.00090 0.02756 D8 0.01774 -0.00036 0.00012 -0.00011 0.00002 0.01776 D9 -3.13337 -0.00030 0.00006 0.00038 0.00044 -3.13292 D10 3.11352 -0.00044 0.00006 -0.00059 -0.00054 3.11298 D11 -0.01344 -0.00048 -0.00004 -0.00037 -0.00041 -0.01386 D12 -0.00859 0.00036 -0.00012 0.00005 -0.00007 -0.00866 D13 -3.13555 0.00032 -0.00022 0.00028 0.00006 -3.13549 D14 -0.01677 0.00014 -0.00004 0.00014 0.00009 -0.01668 D15 3.13595 0.00010 0.00004 0.00012 0.00015 3.13610 D16 3.13462 0.00008 0.00002 -0.00037 -0.00035 3.13427 D17 0.00415 0.00004 0.00011 -0.00039 -0.00029 0.00387 D18 0.00660 0.00007 -0.00003 -0.00011 -0.00014 0.00646 D19 -3.13449 -0.00002 0.00000 0.00012 0.00012 -3.13437 D20 3.13700 0.00011 -0.00012 -0.00009 -0.00021 3.13679 D21 -0.00409 0.00002 -0.00008 0.00014 0.00006 -0.00403 D22 0.00262 -0.00007 0.00004 0.00006 0.00009 0.00271 D23 3.13828 -0.00012 0.00010 0.00012 0.00022 3.13850 D24 -3.13947 0.00002 0.00000 -0.00018 -0.00017 -3.13965 D25 -0.00381 -0.00003 0.00007 -0.00011 -0.00004 -0.00385 D26 -0.00160 -0.00015 0.00004 -0.00003 0.00001 -0.00159 D27 3.12536 -0.00011 0.00013 -0.00025 -0.00012 3.12524 D28 -3.13731 -0.00010 -0.00002 -0.00009 -0.00011 -3.13742 D29 -0.01034 -0.00006 0.00007 -0.00032 -0.00025 -0.01059 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005607 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-2.135030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244430 -0.318668 0.302711 2 8 0 0.605352 0.735707 0.740213 3 6 0 1.549243 0.414861 1.688705 4 6 0 1.626568 1.235590 2.818424 5 6 0 2.592216 0.986978 3.792908 6 6 0 3.471602 -0.090030 3.658042 7 6 0 3.381820 -0.913206 2.534273 8 6 0 2.425865 -0.666800 1.547278 9 1 0 2.371705 -1.302121 0.668536 10 1 0 4.063167 -1.752213 2.418224 11 1 0 4.218987 -0.286223 4.421585 12 1 0 2.650230 1.631788 4.666020 13 1 0 0.929818 2.063311 2.908370 14 1 0 0.290186 -1.062798 -0.302220 15 1 0 -0.718166 -0.824698 1.153963 16 1 0 -1.012740 0.148522 -0.317783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423111 0.000000 3 C 2.382500 1.376048 0.000000 4 C 3.499309 2.368908 1.398514 0.000000 5 C 4.683241 3.650988 2.417185 1.394239 0.000000 6 C 5.011927 4.172643 2.797976 2.422061 1.396944 7 C 4.299190 3.694095 2.416006 2.789081 2.412122 8 C 2.966584 2.435702 1.399449 2.423588 2.793834 9 H 2.818719 2.697756 2.159911 3.408406 3.879472 10 H 5.008576 4.578422 3.398267 3.876099 3.399502 11 H 6.073571 5.258821 3.884287 3.406857 2.159319 12 H 5.587648 4.516243 3.399631 2.149063 1.086955 13 H 3.720503 2.562950 2.142115 1.085666 2.168978 14 H 1.097946 2.102527 2.780734 4.099625 5.125524 15 H 1.097780 2.087523 2.638863 3.537371 4.604870 16 H 1.092510 2.020486 3.265070 4.240690 5.531410 6 7 8 9 10 6 C 0.000000 7 C 1.395900 0.000000 8 C 2.425192 1.395967 0.000000 9 H 3.408238 2.156979 1.085704 0.000000 10 H 2.156374 1.087030 2.148820 2.474880 0.000000 11 H 1.086312 2.157754 3.409071 4.304634 2.487340 12 H 2.157621 3.399495 3.880773 4.966416 4.301214 13 H 3.414608 3.874521 3.397680 4.292089 4.961485 14 H 5.172171 4.198365 2.852819 2.309191 4.702285 15 H 4.936021 4.327005 3.172469 3.163997 5.031877 16 H 5.997784 5.345432 3.995898 3.812042 6.071520 11 12 13 14 15 11 H 0.000000 12 H 2.489882 0.000000 13 H 4.316105 2.497071 0.000000 14 H 6.192970 6.124869 4.526541 0.000000 15 H 5.944980 5.451143 3.759573 1.787159 0.000000 16 H 7.072593 6.360481 4.224690 1.779089 1.788845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9114800 1.5490475 1.2265402 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8392533685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.767442939 A.U. after 7 cycles Convg = 0.7464D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001144696 -0.000394028 -0.001270677 2 8 -0.001106988 0.001049764 0.001479870 3 6 -0.001224892 -0.001714862 0.000633885 4 6 0.001184698 0.001041845 -0.000845015 5 6 0.000001236 0.000004000 0.000001109 6 6 -0.000009322 0.000012207 -0.000001889 7 6 0.000002478 0.000001835 0.000001784 8 6 0.000008909 0.000003821 0.000005895 9 1 -0.000002155 0.000002106 -0.000000744 10 1 0.000003421 0.000008421 0.000005100 11 1 0.000000458 0.000009063 0.000001104 12 1 -0.000004705 0.000006755 -0.000004531 13 1 -0.000001614 0.000002089 -0.000005827 14 1 0.000006048 -0.000009619 0.000005160 15 1 0.000002291 -0.000009151 -0.000004465 16 1 -0.000004559 -0.000014244 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714862 RMS 0.000570906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002492852 RMS 0.000387602 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 32 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.17D-07 DEPred=-2.14D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.93D-03 DXMaxT set to 1.30D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00294 0.01750 0.01816 0.01870 0.02257 Eigenvalues --- 0.02305 0.02423 0.02613 0.02745 0.02876 Eigenvalues --- 0.09647 0.10465 0.12343 0.12708 0.13704 Eigenvalues --- 0.14131 0.15730 0.15894 0.18409 0.19238 Eigenvalues --- 0.20427 0.20617 0.21995 0.22983 0.25949 Eigenvalues --- 0.31118 0.33757 0.34297 0.34555 0.35173 Eigenvalues --- 0.35208 0.35350 0.35505 0.35898 0.37071 Eigenvalues --- 0.40032 0.42406 0.45518 0.47412 0.48219 Eigenvalues --- 0.500801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.34285524D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98311 0.02456 -0.00876 -0.00042 0.00152 Iteration 1 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68929 0.00000 0.00000 -0.00001 -0.00001 2.68928 R2 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 R3 2.07450 0.00000 0.00000 -0.00001 -0.00001 2.07450 R4 2.06455 0.00000 0.00000 0.00001 0.00001 2.06455 R5 2.60035 -0.00001 0.00000 -0.00003 -0.00003 2.60033 R6 2.64281 0.00000 0.00000 -0.00001 -0.00001 2.64280 R7 2.64458 0.00000 0.00000 -0.00001 -0.00001 2.64456 R8 2.63473 0.00000 0.00000 0.00000 0.00000 2.63473 R9 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R10 2.63984 -0.00001 0.00000 -0.00001 -0.00001 2.63983 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05404 R12 2.63787 0.00000 0.00000 0.00000 0.00000 2.63787 R13 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R14 2.63800 0.00000 0.00000 -0.00001 -0.00001 2.63798 R15 2.05419 0.00000 0.00000 -0.00001 -0.00001 2.05418 R16 2.05168 0.00000 0.00000 0.00000 0.00000 2.05169 A1 1.96142 -0.00001 -0.00001 -0.00001 -0.00003 1.96139 A2 1.93994 0.00000 0.00000 0.00002 0.00002 1.93996 A3 1.85220 0.00001 0.00001 0.00004 0.00005 1.85226 A4 1.90176 0.00000 -0.00001 -0.00003 -0.00004 1.90172 A5 1.89582 0.00000 0.00001 0.00001 0.00002 1.89584 A6 1.91139 0.00000 0.00000 -0.00003 -0.00003 1.91136 A7 2.03616 0.00000 -0.00003 0.00004 0.00000 2.03617 A8 2.04642 0.00000 0.00002 -0.00002 0.00000 2.04642 A9 2.14152 0.00000 -0.00003 0.00000 -0.00002 2.14149 A10 2.09508 -0.00001 0.00001 0.00002 0.00002 2.09510 A11 2.09237 0.00001 0.00000 -0.00001 -0.00002 2.09236 A12 2.07016 0.00000 0.00000 0.00001 0.00001 2.07017 A13 2.12061 0.00000 0.00000 0.00000 0.00000 2.12062 A14 2.10133 0.00000 0.00000 -0.00001 -0.00001 2.10132 A15 2.08589 0.00000 0.00000 0.00000 0.00000 2.08589 A16 2.09591 0.00000 0.00000 0.00000 0.00000 2.09591 A17 2.08505 0.00000 0.00000 0.00002 0.00002 2.08507 A18 2.09958 0.00000 0.00000 0.00001 0.00000 2.09959 A19 2.09855 0.00000 0.00000 -0.00002 -0.00002 2.09853 A20 2.10499 0.00000 0.00000 -0.00001 -0.00002 2.10498 A21 2.09531 0.00000 0.00000 0.00000 0.00000 2.09530 A22 2.08287 0.00000 0.00000 0.00002 0.00002 2.08289 A23 2.08741 0.00001 0.00000 0.00000 0.00000 2.08741 A24 2.09767 -0.00001 -0.00001 -0.00004 -0.00006 2.09761 A25 2.09801 0.00000 0.00001 0.00005 0.00006 2.09807 D1 -1.22109 0.00000 0.00000 0.00006 0.00006 -1.22103 D2 0.91554 0.00000 -0.00001 0.00002 0.00001 0.91554 D3 2.99233 0.00000 0.00000 0.00002 0.00002 2.99235 D4 -2.26893 -0.00249 0.00000 0.00000 0.00000 -2.26893 D5 0.89210 -0.00173 0.00000 0.00001 0.00002 0.89211 D6 -3.10495 0.00039 0.00000 -0.00004 -0.00004 -3.10498 D7 0.02756 0.00044 -0.00001 -0.00012 -0.00013 0.02743 D8 0.01776 -0.00036 0.00000 -0.00005 -0.00005 0.01770 D9 -3.13292 -0.00031 -0.00001 -0.00013 -0.00014 -3.13307 D10 3.11298 -0.00043 0.00000 0.00005 0.00005 3.11303 D11 -0.01386 -0.00047 -0.00001 0.00003 0.00002 -0.01384 D12 -0.00866 0.00036 0.00000 0.00007 0.00007 -0.00859 D13 -3.13549 0.00032 -0.00001 0.00004 0.00004 -3.13545 D14 -0.01668 0.00014 0.00000 0.00000 -0.00001 -0.01669 D15 3.13610 0.00010 0.00000 -0.00001 -0.00002 3.13609 D16 3.13427 0.00009 0.00001 0.00008 0.00008 3.13435 D17 0.00387 0.00004 0.00001 0.00007 0.00008 0.00394 D18 0.00646 0.00008 0.00000 0.00005 0.00005 0.00651 D19 -3.13437 -0.00002 0.00000 0.00002 0.00001 -3.13436 D20 3.13679 0.00012 0.00000 0.00006 0.00006 3.13685 D21 -0.00403 0.00002 -0.00001 0.00003 0.00002 -0.00401 D22 0.00271 -0.00007 0.00000 -0.00003 -0.00003 0.00268 D23 3.13850 -0.00012 -0.00001 -0.00004 -0.00005 3.13846 D24 -3.13965 0.00003 0.00001 0.00000 0.00001 -3.13964 D25 -0.00385 -0.00003 0.00000 -0.00001 -0.00001 -0.00386 D26 -0.00159 -0.00015 0.00000 -0.00003 -0.00003 -0.00162 D27 3.12524 -0.00010 0.00001 0.00000 0.00000 3.12525 D28 -3.13742 -0.00010 0.00001 -0.00002 -0.00002 -3.13744 D29 -0.01059 -0.00005 0.00001 0.00001 0.00002 -0.01057 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.174926D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4231 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.376 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3985 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3942 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0863 -DE/DX = 0.0 ! ! R14 R(7,8) 1.396 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.381 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1504 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.1234 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.9626 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.6226 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6636 -DE/DX = 0.0 ! ! A8 A(2,3,4) 117.2515 -DE/DX = 0.0 ! ! A9 A(2,3,8) 122.6998 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.0394 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8843 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.6114 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5022 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3973 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.5127 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0869 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.4645 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2972 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2383 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6073 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0522 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3397 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5998 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.1878 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.207 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -69.9631 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 52.4565 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 171.4478 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -130.0 -DE/DX = -0.0025 ! ! D5 D(1,2,3,8) 51.1133 -DE/DX = -0.0017 ! ! D6 D(2,3,4,5) -177.9004 -DE/DX = 0.0004 ! ! D7 D(2,3,4,13) 1.5789 -DE/DX = 0.0004 ! ! D8 D(8,3,4,5) 1.0173 -DE/DX = -0.0004 ! ! D9 D(8,3,4,13) -179.5034 -DE/DX = -0.0003 ! ! D10 D(2,3,8,7) 178.3605 -DE/DX = -0.0004 ! ! D11 D(2,3,8,9) -0.7938 -DE/DX = -0.0005 ! ! D12 D(4,3,8,7) -0.4961 -DE/DX = 0.0004 ! ! D13 D(4,3,8,9) -179.6505 -DE/DX = 0.0003 ! ! D14 D(3,4,5,6) -0.9558 -DE/DX = 0.0001 ! ! D15 D(3,4,5,12) 179.6855 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.5804 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) 0.2216 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.37 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.5861 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7251 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2311 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1553 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) 179.8229 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) -179.8885 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2209 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.091 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.0632 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.761 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.6068 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04485762 RMS(Int)= 0.01338659 Iteration 2 RMS(Cart)= 0.00143785 RMS(Int)= 0.01334071 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.01334071 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.01334071 Iteration 1 RMS(Cart)= 0.01830882 RMS(Int)= 0.00545779 Iteration 2 RMS(Cart)= 0.00748567 RMS(Int)= 0.00608077 Iteration 3 RMS(Cart)= 0.00305865 RMS(Int)= 0.00663812 Iteration 4 RMS(Cart)= 0.00124994 RMS(Int)= 0.00690334 Iteration 5 RMS(Cart)= 0.00051086 RMS(Int)= 0.00701713 Iteration 6 RMS(Cart)= 0.00020881 RMS(Int)= 0.00706449 Iteration 7 RMS(Cart)= 0.00008535 RMS(Int)= 0.00708398 Iteration 8 RMS(Cart)= 0.00003489 RMS(Int)= 0.00709197 Iteration 9 RMS(Cart)= 0.00001426 RMS(Int)= 0.00709524 Iteration 10 RMS(Cart)= 0.00000583 RMS(Int)= 0.00709658 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00709712 Iteration 12 RMS(Cart)= 0.00000097 RMS(Int)= 0.00709735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219257 -0.332984 0.261738 2 8 0 0.540269 0.738656 0.810749 3 6 0 1.491580 0.404557 1.747166 4 6 0 1.630769 1.253689 2.850181 5 6 0 2.628023 1.011489 3.794017 6 6 0 3.486719 -0.080621 3.650660 7 6 0 3.348019 -0.921792 2.545621 8 6 0 2.360062 -0.681748 1.588958 9 1 0 2.272589 -1.327969 0.720857 10 1 0 4.017964 -1.768359 2.418553 11 1 0 4.259801 -0.270912 4.389782 12 1 0 2.728756 1.675351 4.648876 13 1 0 0.953311 2.096726 2.945321 14 1 0 0.380392 -0.976827 -0.395966 15 1 0 -0.665780 -0.949041 1.053792 16 1 0 -1.011798 0.129785 -0.331055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423624 0.000000 3 C 2.382735 1.376042 0.000000 4 C 3.555301 2.369332 1.398943 0.000000 5 C 4.731977 3.651444 2.418567 1.394274 0.000000 6 C 5.028193 4.173473 2.799869 2.421920 1.396644 7 C 4.276479 3.694635 2.417250 2.788265 2.411320 8 C 2.921649 2.436145 1.399768 2.422493 2.793052 9 H 2.722147 2.698139 2.159845 3.407479 3.878622 10 H 4.966507 4.578703 3.399256 3.875278 3.398734 11 H 6.091515 5.259622 3.886222 3.406844 2.159210 12 H 5.654305 4.516424 3.400800 2.149110 1.087034 13 H 3.805262 2.563465 2.142135 1.085685 2.168567 14 H 1.098494 2.103474 2.781362 4.132326 5.153756 15 H 1.098298 2.088528 2.639545 3.654200 4.711863 16 H 1.092557 2.020731 3.265181 4.285626 5.571527 6 7 8 9 10 6 C 0.000000 7 C 1.395678 0.000000 8 C 2.425144 1.396024 0.000000 9 H 3.407892 2.156685 1.085749 0.000000 10 H 2.156100 1.087036 2.148858 2.474358 0.000000 11 H 1.086356 2.157758 3.409165 4.304345 2.487282 12 H 2.157401 3.398870 3.880071 4.965616 4.300643 13 H 3.414161 3.873736 3.396849 4.291534 4.960691 14 H 5.179539 4.178848 2.818880 2.225085 4.666901 15 H 4.974045 4.282159 3.084408 2.981350 4.946849 16 H 6.011237 5.328141 3.964149 3.744165 6.038361 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 H 4.315675 2.496370 0.000000 14 H 6.200928 6.164356 4.575933 0.000000 15 H 5.987490 5.597762 3.933959 1.788028 0.000000 16 H 7.087779 6.417182 4.297109 1.779607 1.789244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9559196 1.5496020 1.2168496 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8135269681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768085770 A.U. after 13 cycles Convg = 0.2697D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947804 0.000055504 -0.001363471 2 8 -0.002322745 -0.001205035 0.004183839 3 6 0.003061755 0.001463771 -0.003407349 4 6 -0.000458452 0.000721880 -0.000259169 5 6 -0.000760159 -0.000070178 -0.000336371 6 6 0.000579554 -0.000218284 -0.000034987 7 6 -0.000177085 0.000078380 0.000237727 8 6 -0.000940807 -0.001401709 0.000749013 9 1 0.000304193 -0.000177546 0.000587324 10 1 -0.000028620 0.000001984 -0.000044876 11 1 -0.000055952 -0.000025003 -0.000002314 12 1 -0.000094804 0.000015357 -0.000129830 13 1 -0.000040194 0.000027921 0.000040415 14 1 -0.000430043 0.000559006 0.000009250 15 1 0.000283577 0.000171954 -0.000312455 16 1 0.000131978 0.000001999 0.000083255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183839 RMS 0.001088371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997841 RMS 0.000770659 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 33 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.01751 0.01816 0.01871 0.02257 Eigenvalues --- 0.02305 0.02422 0.02613 0.02745 0.02875 Eigenvalues --- 0.09647 0.10465 0.12343 0.12710 0.13702 Eigenvalues --- 0.14132 0.15730 0.15893 0.18401 0.19242 Eigenvalues --- 0.20430 0.20611 0.21990 0.22970 0.25938 Eigenvalues --- 0.31105 0.33757 0.34296 0.34553 0.35172 Eigenvalues --- 0.35208 0.35350 0.35505 0.35896 0.37071 Eigenvalues --- 0.40033 0.42400 0.45518 0.47412 0.48216 Eigenvalues --- 0.500801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-1.20037724D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.00200 0.99800 Iteration 1 RMS(Cart)= 0.07450872 RMS(Int)= 0.00404159 Iteration 2 RMS(Cart)= 0.00431654 RMS(Int)= 0.00253092 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00253092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00253092 Iteration 1 RMS(Cart)= 0.04524595 RMS(Int)= 0.01350175 Iteration 2 RMS(Cart)= 0.01864008 RMS(Int)= 0.01503337 Iteration 3 RMS(Cart)= 0.00762289 RMS(Int)= 0.01641321 Iteration 4 RMS(Cart)= 0.00311536 RMS(Int)= 0.01707067 Iteration 5 RMS(Cart)= 0.00127338 RMS(Int)= 0.01735288 Iteration 6 RMS(Cart)= 0.00052055 RMS(Int)= 0.01747036 Iteration 7 RMS(Cart)= 0.00021281 RMS(Int)= 0.01751874 Iteration 8 RMS(Cart)= 0.00008700 RMS(Int)= 0.01753857 Iteration 9 RMS(Cart)= 0.00003557 RMS(Int)= 0.01754669 Iteration 10 RMS(Cart)= 0.00001454 RMS(Int)= 0.01755001 Iteration 11 RMS(Cart)= 0.00000595 RMS(Int)= 0.01755137 Iteration 12 RMS(Cart)= 0.00000243 RMS(Int)= 0.01755193 Iteration 13 RMS(Cart)= 0.00000099 RMS(Int)= 0.01755215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69026 -0.00050 -0.00087 -0.00011 0.00489 2.69515 R2 2.07585 -0.00057 -0.00126 0.00023 0.00521 2.08106 R3 2.07548 -0.00044 -0.00110 0.00011 0.00501 2.08049 R4 2.06463 -0.00014 -0.00013 0.00005 0.00043 2.06506 R5 2.60034 -0.00090 0.00009 -0.00009 0.00012 2.60046 R6 2.64362 -0.00026 -0.00095 0.00012 0.00106 2.64468 R7 2.64518 0.00063 -0.00062 -0.00002 -0.00009 2.64509 R8 2.63480 -0.00055 -0.00010 0.00003 0.00044 2.63523 R9 2.05165 0.00005 -0.00004 0.00000 0.00021 2.05186 R10 2.63927 0.00037 0.00050 0.00007 0.00038 2.63966 R11 2.05420 -0.00010 -0.00018 0.00003 0.00077 2.05497 R12 2.63745 -0.00013 0.00038 0.00005 0.00093 2.63838 R13 2.05291 -0.00004 -0.00010 0.00003 0.00038 2.05330 R14 2.63810 0.00000 -0.00015 0.00004 0.00048 2.63859 R15 2.05420 -0.00001 0.00000 -0.00002 0.00011 2.05431 R16 2.05177 -0.00039 -0.00011 0.00002 0.00041 2.05218 A1 1.96152 0.00004 0.00028 -0.00041 0.00069 1.96221 A2 1.94017 0.00011 -0.00040 0.00020 0.00101 1.94118 A3 1.85190 -0.00021 0.00005 0.00031 -0.00183 1.85006 A4 1.90176 0.00014 0.00006 -0.00010 0.00022 1.90198 A5 1.89588 -0.00019 -0.00006 0.00001 0.00014 1.89602 A6 1.91129 0.00009 0.00008 0.00000 -0.00031 1.91098 A7 2.03589 0.00300 0.00006 0.00024 -0.00137 2.03452 A8 2.04651 -0.00283 -0.00051 0.00034 -0.00039 2.04612 A9 2.14177 0.00267 0.00019 -0.00051 -0.00016 2.14161 A10 2.09259 0.00022 0.00247 0.00016 0.00075 2.09334 A11 2.09378 -0.00014 -0.00134 -0.00015 -0.00025 2.09353 A12 2.06955 0.00010 0.00050 0.00015 0.00030 2.06985 A13 2.11984 0.00004 0.00081 0.00000 -0.00005 2.11979 A14 2.10146 0.00027 -0.00012 -0.00002 -0.00031 2.10114 A15 2.08581 -0.00025 0.00003 0.00006 0.00019 2.08600 A16 2.09589 -0.00002 0.00007 -0.00004 0.00012 2.09601 A17 2.08455 -0.00015 0.00041 0.00015 0.00030 2.08485 A18 2.09979 0.00009 -0.00023 0.00001 -0.00038 2.09941 A19 2.09883 0.00006 -0.00016 -0.00016 0.00008 2.09891 A20 2.10513 0.00010 -0.00003 -0.00012 0.00014 2.10527 A21 2.09518 0.00001 0.00025 -0.00012 -0.00009 2.09509 A22 2.08284 -0.00011 -0.00019 0.00025 -0.00009 2.08275 A23 2.08872 -0.00030 -0.00137 -0.00001 -0.00058 2.08814 A24 2.09703 0.00068 0.00114 -0.00052 0.00017 2.09720 A25 2.09738 -0.00038 0.00019 0.00053 0.00037 2.09775 D1 -1.22119 -0.00055 0.00387 -0.00406 -0.00121 -1.22240 D2 0.91568 -0.00027 0.00385 -0.00434 0.00032 0.91600 D3 2.99229 -0.00022 0.00376 -0.00404 -0.00061 2.99168 D4 -2.44346 -0.00183 0.17418 0.00000 0.00000 -2.44346 D5 0.77138 -0.00279 0.12001 0.00029 -0.00333 0.76805 D6 -3.07790 -0.00068 -0.02747 0.00035 0.00122 -3.07667 D7 0.05819 -0.00063 -0.03146 0.00068 0.00245 0.06063 D8 -0.00739 0.00036 0.02508 0.00004 0.00441 -0.00297 D9 3.12869 0.00041 -6.24951 0.00036 0.00564 3.13434 D10 3.08315 0.00048 0.03031 -0.00037 -0.00105 3.08210 D11 -0.04681 0.00042 0.03330 -0.00028 0.00183 -0.04498 D12 0.01667 -0.00038 -0.02521 -0.00007 -0.00441 0.01226 D13 -3.11329 -0.00044 -0.02222 0.00002 -0.00154 -3.11483 D14 -0.00688 -0.00009 -0.00987 0.00005 -0.00083 -0.00771 D15 -3.14031 -0.00007 6.26368 0.00012 -0.00106 -3.14137 D16 3.14038 -0.00014 -0.00575 -0.00029 -0.00209 3.13829 D17 0.00695 -0.00012 -0.00279 -0.00022 -0.00232 0.00463 D18 0.01171 -0.00017 -0.00510 -0.00011 -0.00274 0.00898 D19 -3.13589 0.00004 0.00140 0.00015 -0.00116 -3.13705 D20 -3.13809 -0.00019 6.26252 -0.00018 -0.00251 -3.14060 D21 -0.00251 0.00001 -0.00158 0.00008 -0.00093 -0.00344 D22 -0.00230 0.00016 0.00491 0.00007 0.00273 0.00043 D23 3.12994 0.00020 0.00832 0.00021 -0.00170 3.12824 D24 -3.13789 -0.00004 -0.00158 -0.00018 0.00116 -3.13673 D25 -0.00565 0.00000 0.00183 -0.00005 -0.00327 -0.00892 D26 -0.01186 0.00012 0.01024 0.00001 0.00084 -0.01102 D27 3.11809 0.00019 0.00726 -0.00008 -0.00204 3.11606 D28 3.13902 0.00007 -6.26375 -0.00012 0.00524 -3.13893 D29 -0.01421 0.00015 0.00386 -0.00021 0.00236 -0.01185 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-1.252797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218630 -0.333430 0.260505 2 8 0 0.541258 0.740809 0.810654 3 6 0 1.492207 0.405697 1.747170 4 6 0 1.630784 1.254473 2.851249 5 6 0 2.628696 1.012234 3.794720 6 6 0 3.487579 -0.079842 3.650240 7 6 0 3.346454 -0.922889 2.546314 8 6 0 2.357855 -0.682945 1.589917 9 1 0 2.269530 -1.329302 0.721731 10 1 0 4.017639 -1.768342 2.417902 11 1 0 4.261863 -0.269496 4.388564 12 1 0 2.729943 1.676114 4.650025 13 1 0 0.951841 2.096272 2.948031 14 1 0 0.382303 -0.978138 -0.399787 15 1 0 -0.666623 -0.951792 1.053612 16 1 0 -1.011278 0.130577 -0.331597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426213 0.000000 3 C 2.383997 1.376105 0.000000 4 C 3.557206 2.369587 1.399505 0.000000 5 C 4.733788 3.651810 2.419082 1.394506 0.000000 6 C 5.028975 4.173430 2.799810 2.422079 1.396847 7 C 4.275770 3.694527 2.417024 2.788801 2.412135 8 C 2.920235 2.436052 1.399720 2.423464 2.794306 9 H 2.719454 2.698183 2.160087 3.408627 3.880084 10 H 4.965814 4.578680 3.399137 3.875858 3.399469 11 H 6.092600 5.259758 3.886367 3.407110 2.159332 12 H 5.656875 4.517290 3.401841 2.149774 1.087444 13 H 3.807393 2.564027 2.142920 1.085797 2.168839 14 H 1.101252 2.108368 2.785015 4.136725 5.157689 15 H 1.100948 2.093539 2.642791 3.657482 4.714891 16 H 1.092784 2.021754 3.265638 4.286506 5.572541 6 7 8 9 10 6 C 0.000000 7 C 1.396173 0.000000 8 C 2.425890 1.396279 0.000000 9 H 3.408953 2.157322 1.085967 0.000000 10 H 2.156538 1.087092 2.149076 2.475002 0.000000 11 H 1.086557 2.158421 3.410075 4.305606 2.487910 12 H 2.157999 3.400073 3.881736 4.967494 4.301722 13 H 3.414460 3.874387 3.397852 4.292700 4.961390 14 H 5.181930 4.179564 2.819373 2.223228 4.666847 15 H 4.975959 4.281796 3.083402 2.978867 4.946751 16 H 6.011573 5.327474 3.962964 3.742251 6.037850 11 12 13 14 15 11 H 0.000000 12 H 2.490088 0.000000 13 H 4.316045 2.496991 0.000000 14 H 6.203343 6.169041 4.580857 0.000000 15 H 5.989775 5.601494 3.936869 1.792570 0.000000 16 H 7.088440 6.418876 4.298109 1.782124 1.791400 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9511442 1.5493516 1.2164128 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7008735921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768073219 A.U. after 8 cycles Convg = 0.8646D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001545324 -0.000445115 -0.000964381 2 8 -0.003120707 -0.002734037 0.003634539 3 6 0.002723584 0.001540498 -0.002977209 4 6 -0.000305387 0.000441676 -0.000405151 5 6 -0.000797909 -0.000057816 -0.000406059 6 6 0.000450822 -0.000433528 -0.000126414 7 6 -0.000029354 0.000490838 0.000256211 8 6 -0.000584953 -0.001226596 0.000833343 9 1 0.000324654 -0.000091616 0.000754894 10 1 -0.000150180 -0.000055995 0.000059549 11 1 -0.000143626 -0.000036647 -0.000119615 12 1 -0.000120391 -0.000161195 -0.000353733 13 1 0.000081288 0.000017179 -0.000070162 14 1 -0.001313015 0.001680505 0.001170736 15 1 0.001162919 0.001219962 -0.001439106 16 1 0.000276933 -0.000148114 0.000152558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634539 RMS 0.001198843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003297833 RMS 0.000929110 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 33 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.26D-05 DEPred=-1.25D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.66D-02 DXMaxT set to 6.52D-02 ITU= -1 0 Eigenvalues --- 0.00294 0.01753 0.01815 0.01872 0.02263 Eigenvalues --- 0.02292 0.02422 0.02611 0.02743 0.02874 Eigenvalues --- 0.09646 0.10468 0.12342 0.12713 0.13699 Eigenvalues --- 0.14136 0.15731 0.15892 0.18431 0.19223 Eigenvalues --- 0.20449 0.20610 0.21994 0.22981 0.25939 Eigenvalues --- 0.31207 0.33675 0.34219 0.34534 0.35173 Eigenvalues --- 0.35209 0.35351 0.35486 0.35899 0.37243 Eigenvalues --- 0.39976 0.42403 0.45522 0.47358 0.48212 Eigenvalues --- 0.501141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.48353252D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.13952 0.86048 Iteration 1 RMS(Cart)= 0.07611088 RMS(Int)= 0.00633121 Iteration 2 RMS(Cart)= 0.00682114 RMS(Int)= 0.00022828 Iteration 3 RMS(Cart)= 0.00004394 RMS(Int)= 0.00022617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022617 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69515 -0.00223 -0.00421 -0.00362 -0.00783 2.68732 R2 2.08106 -0.00241 -0.00448 -0.00041 -0.00490 2.07617 R3 2.08049 -0.00220 -0.00431 -0.00261 -0.00692 2.07357 R4 2.06506 -0.00034 -0.00037 -0.00008 -0.00045 2.06461 R5 2.60046 -0.00083 -0.00010 -0.00641 -0.00651 2.59395 R6 2.64468 -0.00076 -0.00091 0.00179 0.00096 2.64564 R7 2.64509 0.00063 0.00008 -0.00057 -0.00041 2.64468 R8 2.63523 -0.00077 -0.00038 -0.00245 -0.00283 2.63241 R9 2.05186 -0.00005 -0.00018 -0.00019 -0.00037 2.05149 R10 2.63966 0.00017 -0.00033 0.00194 0.00152 2.64118 R11 2.05497 -0.00039 -0.00067 -0.00017 -0.00083 2.05414 R12 2.63838 -0.00064 -0.00080 -0.00148 -0.00237 2.63601 R13 2.05330 -0.00018 -0.00033 -0.00023 -0.00056 2.05274 R14 2.63859 -0.00021 -0.00041 0.00164 0.00122 2.63981 R15 2.05431 -0.00005 -0.00009 0.00001 -0.00008 2.05423 R16 2.05218 -0.00057 -0.00035 -0.00108 -0.00144 2.05074 A1 1.96221 -0.00016 -0.00059 -0.00152 -0.00212 1.96010 A2 1.94118 -0.00019 -0.00087 0.00169 0.00082 1.94200 A3 1.85006 0.00003 0.00158 -0.00146 0.00012 1.85018 A4 1.90198 0.00022 -0.00019 0.00273 0.00255 1.90453 A5 1.89602 -0.00013 -0.00012 -0.00369 -0.00381 1.89221 A6 1.91098 0.00023 0.00027 0.00206 0.00233 1.91331 A7 2.03452 0.00330 0.00118 0.01275 0.01393 2.04845 A8 2.04612 -0.00284 0.00033 -0.01153 -0.01217 2.03395 A9 2.14161 0.00287 0.00014 0.01484 0.01400 2.15561 A10 2.09334 0.00002 -0.00065 0.00152 0.00026 2.09360 A11 2.09353 -0.00008 0.00021 -0.00067 -0.00031 2.09322 A12 2.06985 0.00003 -0.00026 -0.00077 -0.00111 2.06875 A13 2.11979 0.00005 0.00004 0.00142 0.00138 2.12118 A14 2.10114 0.00036 0.00027 0.00081 0.00106 2.10221 A15 2.08600 -0.00030 -0.00017 -0.00072 -0.00088 2.08512 A16 2.09601 -0.00007 -0.00011 -0.00013 -0.00024 2.09577 A17 2.08485 -0.00021 -0.00026 -0.00113 -0.00150 2.08335 A18 2.09941 0.00017 0.00032 0.00045 0.00081 2.10022 A19 2.09891 0.00005 -0.00007 0.00072 0.00068 2.09960 A20 2.10527 0.00008 -0.00012 0.00194 0.00179 2.10706 A21 2.09509 0.00001 0.00008 0.00026 0.00032 2.09541 A22 2.08275 -0.00008 0.00008 -0.00209 -0.00203 2.08072 A23 2.08814 -0.00017 0.00050 -0.00219 -0.00154 2.08660 A24 2.09720 0.00064 -0.00015 0.00538 0.00515 2.10235 A25 2.09775 -0.00047 -0.00032 -0.00314 -0.00355 2.09420 D1 -1.22240 -0.00044 0.00104 -0.15391 -0.15287 -1.37527 D2 0.91600 -0.00041 -0.00027 -0.15021 -0.15048 0.76552 D3 2.99168 -0.00022 0.00053 -0.14769 -0.14716 2.84452 D4 -2.44346 -0.00187 0.00000 0.00000 0.00000 -2.44346 D5 0.76805 -0.00271 0.00286 -0.08002 -0.07720 0.69085 D6 -3.07667 -0.00069 -0.00105 -0.04170 -0.04219 -3.11886 D7 0.06063 -0.00065 -0.00211 -0.04583 -0.04746 0.01317 D8 -0.00297 0.00025 -0.00380 0.03658 0.03271 0.02974 D9 3.13434 0.00029 -0.00485 0.03245 0.02744 -3.12141 D10 3.08210 0.00049 0.00090 0.04460 0.04603 3.12813 D11 -0.04498 0.00035 -0.00157 0.04111 0.03994 -0.00504 D12 0.01226 -0.00027 0.00380 -0.03702 -0.03324 -0.02098 D13 -3.11483 -0.00041 0.00132 -0.04052 -0.03933 3.12903 D14 -0.00771 -0.00007 0.00071 -0.01386 -0.01303 -0.02074 D15 -3.14137 -0.00004 0.00091 -0.00732 -0.00640 3.13541 D16 3.13829 -0.00011 0.00180 -0.00960 -0.00759 3.13070 D17 0.00463 -0.00008 0.00200 -0.00307 -0.00096 0.00367 D18 0.00898 -0.00009 0.00235 -0.00830 -0.00598 0.00299 D19 -3.13705 0.00007 0.00100 0.00312 0.00406 -3.13299 D20 -3.14060 -0.00013 0.00216 -0.01488 -0.01266 3.12993 D21 -0.00344 0.00003 0.00080 -0.00346 -0.00261 -0.00605 D22 0.00043 0.00008 -0.00235 0.00778 0.00536 0.00580 D23 3.12824 0.00024 0.00146 0.01632 0.01782 -3.13712 D24 -3.13673 -0.00008 -0.00100 -0.00363 -0.00468 -3.14140 D25 -0.00892 0.00008 0.00281 0.00491 0.00778 -0.00114 D26 -0.01102 0.00010 -0.00072 0.01488 0.01425 0.00322 D27 3.11606 0.00025 0.00175 0.01845 0.02038 3.13644 D28 -3.13893 -0.00005 -0.00450 0.00638 0.00188 -3.13705 D29 -0.01185 0.00009 -0.00203 0.00995 0.00801 -0.00384 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.309339 0.001800 NO RMS Displacement 0.077476 0.001200 NO Predicted change in Energy=-3.561506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209262 -0.330990 0.254761 2 8 0 0.541767 0.739882 0.812850 3 6 0 1.517229 0.419009 1.723732 4 6 0 1.643180 1.267364 2.830285 5 6 0 2.628148 1.023395 3.784640 6 6 0 3.478367 -0.078797 3.659189 7 6 0 3.334471 -0.932788 2.565668 8 6 0 2.357453 -0.692949 1.596486 9 1 0 2.259159 -1.362440 0.748081 10 1 0 3.986933 -1.795706 2.459166 11 1 0 4.240596 -0.271795 4.408673 12 1 0 2.722949 1.690254 4.637804 13 1 0 0.966897 2.112297 2.915503 14 1 0 0.338601 -0.854309 -0.540875 15 1 0 -0.502928 -1.055083 1.025140 16 1 0 -1.102140 0.122657 -0.181852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422068 0.000000 3 C 2.387707 1.372659 0.000000 4 C 3.552408 2.358260 1.400011 0.000000 5 C 4.727082 3.642102 2.418009 1.393010 0.000000 6 C 5.025170 4.170791 2.799976 2.422218 1.397654 7 C 4.273230 3.697214 2.416315 2.787680 2.410693 8 C 2.918778 2.442090 1.399506 2.423896 2.794125 9 H 2.720359 2.715398 2.162386 3.410407 3.879312 10 H 4.961134 4.583528 3.397831 3.874701 3.398604 11 H 6.087670 5.256878 3.886238 3.406889 2.160306 12 H 5.647508 4.504556 3.400241 2.147524 1.087003 13 H 3.799020 2.546646 2.142524 1.085602 2.168147 14 H 1.098659 2.101260 2.852884 4.191437 5.241935 15 H 1.097285 2.087668 2.596539 3.641166 4.662462 16 H 1.092546 2.018126 3.252718 4.233215 5.519008 6 7 8 9 10 6 C 0.000000 7 C 1.394918 0.000000 8 C 2.426597 1.396926 0.000000 9 H 3.407163 2.155115 1.085206 0.000000 10 H 2.155567 1.087049 2.148370 2.469967 0.000000 11 H 1.086263 2.157462 3.410571 4.302968 2.487413 12 H 2.158213 3.398243 3.881090 4.966285 4.300701 13 H 3.414885 3.873027 3.397478 4.294352 4.959975 14 H 5.300951 4.316481 2.944505 2.368152 4.816306 15 H 4.872582 4.136884 2.939278 2.792911 4.771142 16 H 5.981239 5.324129 3.974479 3.790596 6.045970 11 12 13 14 15 11 H 0.000000 12 H 2.491062 0.000000 13 H 4.316313 2.495628 0.000000 14 H 6.329527 6.243286 4.598049 0.000000 15 H 5.879018 5.567270 3.970662 1.789101 0.000000 16 H 7.055023 6.349626 4.222937 1.777384 1.789680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9488621 1.5528179 1.2177675 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9299654316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768341754 A.U. after 12 cycles Convg = 0.9374D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359519 -0.000016579 -0.002296960 2 8 -0.001281710 0.000531077 0.002304756 3 6 -0.002178072 -0.002016765 0.001452514 4 6 0.002174110 0.001590797 -0.001293881 5 6 -0.000142413 0.000146413 -0.000052818 6 6 0.000027489 -0.000120406 -0.000040305 7 6 0.000021397 -0.000014466 0.000128660 8 6 -0.000079373 -0.000011956 -0.000141841 9 1 -0.000165443 0.000112051 -0.000339588 10 1 0.000011424 0.000017575 -0.000009583 11 1 0.000005372 0.000008724 -0.000023708 12 1 -0.000018501 -0.000009639 -0.000018292 13 1 -0.000007307 0.000005055 0.000008904 14 1 0.000497942 -0.000078141 0.000429306 15 1 -0.000002588 0.000053935 -0.000053699 16 1 -0.000221847 -0.000197673 -0.000053463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304756 RMS 0.000854057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003863021 RMS 0.000667173 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 33 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.69D-04 DEPred=-3.56D-04 R= 7.54D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.0966D-01 8.9136D-01 Trust test= 7.54D-01 RLast= 2.97D-01 DXMaxT set to 1.10D-01 ITU= 1 -1 0 Eigenvalues --- 0.00375 0.01754 0.01819 0.01864 0.02222 Eigenvalues --- 0.02301 0.02360 0.02601 0.02733 0.02868 Eigenvalues --- 0.09701 0.10481 0.12434 0.12734 0.13734 Eigenvalues --- 0.14197 0.15737 0.15896 0.18460 0.19279 Eigenvalues --- 0.20452 0.20728 0.21977 0.22960 0.26765 Eigenvalues --- 0.31316 0.33731 0.34211 0.34632 0.35172 Eigenvalues --- 0.35210 0.35351 0.35488 0.36027 0.37247 Eigenvalues --- 0.40020 0.42421 0.45546 0.47346 0.48292 Eigenvalues --- 0.501831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.57908998D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76824 -0.01928 0.25103 Iteration 1 RMS(Cart)= 0.02821881 RMS(Int)= 0.00088176 Iteration 2 RMS(Cart)= 0.00091298 RMS(Int)= 0.00005367 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005367 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68732 0.00007 0.00059 -0.00033 0.00025 2.68757 R2 2.07617 -0.00003 -0.00017 -0.00085 -0.00102 2.07514 R3 2.07357 -0.00008 0.00035 -0.00021 0.00014 2.07370 R4 2.06461 0.00013 0.00000 -0.00004 -0.00004 2.06457 R5 2.59395 -0.00039 0.00148 -0.00160 -0.00012 2.59383 R6 2.64564 0.00004 -0.00049 0.00020 -0.00031 2.64533 R7 2.64468 -0.00025 0.00012 0.00004 0.00013 2.64482 R8 2.63241 -0.00009 0.00055 -0.00064 -0.00010 2.63231 R9 2.05149 0.00001 0.00003 0.00002 0.00005 2.05154 R10 2.64118 0.00020 -0.00045 0.00060 0.00017 2.64135 R11 2.05414 -0.00002 0.00000 -0.00010 -0.00010 2.05404 R12 2.63601 -0.00001 0.00032 -0.00016 0.00017 2.63619 R13 2.05274 -0.00001 0.00003 -0.00008 -0.00005 2.05269 R14 2.63981 0.00001 -0.00040 0.00013 -0.00028 2.63953 R15 2.05423 0.00000 -0.00001 -0.00001 -0.00002 2.05420 R16 2.05074 0.00021 0.00023 0.00009 0.00032 2.05106 A1 1.96010 -0.00070 0.00032 -0.00243 -0.00212 1.95798 A2 1.94200 -0.00008 -0.00044 -0.00072 -0.00116 1.94084 A3 1.85018 0.00064 0.00043 0.00239 0.00282 1.85300 A4 1.90453 -0.00007 -0.00065 -0.00108 -0.00173 1.90280 A5 1.89221 0.00035 0.00085 0.00217 0.00302 1.89523 A6 1.91331 -0.00012 -0.00046 -0.00012 -0.00058 1.91272 A7 2.04845 -0.00081 -0.00288 0.00240 -0.00049 2.04797 A8 2.03395 0.00112 0.00292 -0.00024 0.00292 2.03687 A9 2.15561 -0.00133 -0.00320 -0.00030 -0.00327 2.15234 A10 2.09360 0.00021 -0.00025 0.00046 0.00038 2.09398 A11 2.09322 -0.00015 0.00013 -0.00049 -0.00038 2.09284 A12 2.06875 0.00009 0.00018 0.00003 0.00023 2.06897 A13 2.12118 0.00006 -0.00031 0.00046 0.00017 2.12134 A14 2.10221 0.00000 -0.00017 0.00034 0.00018 2.10239 A15 2.08512 0.00000 0.00016 -0.00019 -0.00004 2.08508 A16 2.09577 0.00001 0.00002 -0.00016 -0.00014 2.09563 A17 2.08335 0.00005 0.00027 -0.00014 0.00016 2.08351 A18 2.10022 0.00000 -0.00009 0.00008 -0.00002 2.10020 A19 2.09960 -0.00004 -0.00018 0.00006 -0.00013 2.09946 A20 2.10706 -0.00009 -0.00045 0.00004 -0.00040 2.10666 A21 2.09541 0.00005 -0.00005 0.00001 -0.00004 2.09536 A22 2.08072 0.00004 0.00049 -0.00005 0.00044 2.08116 A23 2.08660 0.00000 0.00050 -0.00031 0.00016 2.08676 A24 2.10235 -0.00032 -0.00124 -0.00026 -0.00148 2.10087 A25 2.09420 0.00032 0.00073 0.00056 0.00130 2.09550 D1 -1.37527 0.00066 0.03573 0.03500 0.07073 -1.30454 D2 0.76552 0.00001 0.03480 0.03131 0.06611 0.83162 D3 2.84452 0.00022 0.03426 0.03222 0.06648 2.91099 D4 -2.44346 -0.00386 0.00000 0.00000 0.00000 -2.44346 D5 0.69085 -0.00257 0.01873 -0.01165 0.00708 0.69793 D6 -3.11886 0.00061 0.00947 -0.00701 0.00233 -3.11653 D7 0.01317 0.00072 0.01038 -0.00667 0.00360 0.01678 D8 0.02974 -0.00063 -0.00869 0.00420 -0.00448 0.02526 D9 -3.12141 -0.00051 -0.00778 0.00454 -0.00321 -3.12462 D10 3.12813 -0.00070 -0.01040 0.00738 -0.00314 3.12499 D11 -0.00504 -0.00073 -0.00971 0.00941 -0.00040 -0.00545 D12 -0.02098 0.00063 0.00881 -0.00465 0.00417 -0.01681 D13 3.12903 0.00061 0.00950 -0.00262 0.00691 3.13594 D14 -0.02074 0.00025 0.00323 -0.00129 0.00191 -0.01883 D15 3.13541 0.00018 0.00175 -0.00048 0.00126 3.13667 D16 3.13070 0.00013 0.00228 -0.00163 0.00060 3.13130 D17 0.00367 0.00006 0.00081 -0.00083 -0.00005 0.00362 D18 0.00299 0.00014 0.00207 -0.00114 0.00095 0.00394 D19 -3.13299 -0.00005 -0.00065 -0.00023 -0.00087 -3.13386 D20 3.12993 0.00020 0.00356 -0.00195 0.00160 3.13153 D21 -0.00605 0.00002 0.00084 -0.00104 -0.00021 -0.00626 D22 0.00580 -0.00013 -0.00193 0.00067 -0.00124 0.00456 D23 -3.13712 -0.00024 -0.00370 0.00078 -0.00293 -3.14005 D24 -3.14140 0.00006 0.00079 -0.00023 0.00057 -3.14083 D25 -0.00114 -0.00006 -0.00098 -0.00013 -0.00112 -0.00226 D26 0.00322 -0.00026 -0.00351 0.00221 -0.00132 0.00191 D27 3.13644 -0.00023 -0.00421 0.00019 -0.00406 3.13238 D28 -3.13705 -0.00014 -0.00175 0.00211 0.00036 -3.13669 D29 -0.00384 -0.00012 -0.00245 0.00009 -0.00238 -0.00622 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.110540 0.001800 NO RMS Displacement 0.028280 0.001200 NO Predicted change in Energy=-3.935370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212378 -0.332410 0.258740 2 8 0 0.536861 0.739656 0.817286 3 6 0 1.512489 0.419522 1.728154 4 6 0 1.640160 1.264998 2.836506 5 6 0 2.628354 1.019670 3.787093 6 6 0 3.481438 -0.079619 3.654803 7 6 0 3.338014 -0.928974 2.557499 8 6 0 2.357558 -0.687828 1.592332 9 1 0 2.260712 -1.350552 0.738252 10 1 0 3.994540 -1.787951 2.444431 11 1 0 4.246678 -0.273083 4.401055 12 1 0 2.723992 1.683457 4.642486 13 1 0 0.962039 2.107970 2.926751 14 1 0 0.363996 -0.897282 -0.485959 15 1 0 -0.561423 -1.021181 1.038454 16 1 0 -1.071608 0.123609 -0.238633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422201 0.000000 3 C 2.387414 1.372595 0.000000 4 C 3.553658 2.360191 1.399848 0.000000 5 C 4.727277 3.643145 2.417553 1.392957 0.000000 6 C 5.024085 4.170521 2.799621 2.422377 1.397744 7 C 4.271471 3.695826 2.416360 2.788202 2.410961 8 C 2.917081 2.439948 1.399577 2.424079 2.793896 9 H 2.717117 2.710513 2.161691 3.410111 3.879245 10 H 4.959235 4.581697 3.398025 3.875220 3.398814 11 H 6.086500 5.256595 3.885858 3.406971 2.160355 12 H 5.648293 4.506269 3.399794 2.147409 1.086949 13 H 3.801709 2.550079 2.142542 1.085630 2.168223 14 H 1.098119 2.099499 2.820515 4.164471 5.202018 15 H 1.097357 2.087028 2.617713 3.647817 4.679184 16 H 1.092524 2.020309 3.260885 4.255929 5.540678 6 7 8 9 10 6 C 0.000000 7 C 1.395009 0.000000 8 C 2.426275 1.396779 0.000000 9 H 3.407596 2.155914 1.085373 0.000000 10 H 2.155614 1.087038 2.148500 2.471543 0.000000 11 H 1.086238 2.157443 3.410236 4.303618 2.487323 12 H 2.158165 3.398380 3.880812 4.966173 4.300745 13 H 3.415110 3.873581 3.397740 4.293886 4.960534 14 H 5.247183 4.255399 2.887465 2.302537 4.749877 15 H 4.906786 4.185882 2.989708 2.857106 4.829235 16 H 5.994195 5.326448 3.971152 3.772508 6.043075 11 12 13 14 15 11 H 0.000000 12 H 2.490966 0.000000 13 H 4.316462 2.495684 0.000000 14 H 6.272778 6.207313 4.586478 0.000000 15 H 5.914776 5.576564 3.959568 1.787620 0.000000 16 H 7.068821 6.376914 4.253594 1.778862 1.789353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9479418 1.5532040 1.2180676 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9477863277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.768376438 A.U. after 11 cycles Convg = 0.3569D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001893308 -0.000235990 -0.001737339 2 8 -0.001947863 0.001133079 0.001968605 3 6 -0.001697984 -0.002347487 0.001058112 4 6 0.001663331 0.001446502 -0.001335957 5 6 0.000030792 -0.000007477 0.000023354 6 6 -0.000022817 0.000003150 -0.000039086 7 6 0.000052008 0.000046235 0.000041800 8 6 -0.000012476 -0.000005691 -0.000029032 9 1 -0.000011882 -0.000005224 0.000032608 10 1 -0.000006914 -0.000010091 0.000001282 11 1 -0.000008167 -0.000000238 0.000013125 12 1 -0.000002534 0.000025039 -0.000002944 13 1 0.000002843 0.000002693 0.000020945 14 1 -0.000030347 -0.000070456 -0.000113286 15 1 0.000012267 -0.000049352 0.000051584 16 1 0.000086436 0.000075307 0.000046228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347487 RMS 0.000814230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003624638 RMS 0.000566792 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 33 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.47D-05 DEPred=-3.94D-05 R= 8.81D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.8443D-01 3.5578D-01 Trust test= 8.81D-01 RLast= 1.19D-01 DXMaxT set to 1.84D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00431 0.01754 0.01819 0.01867 0.02237 Eigenvalues --- 0.02309 0.02372 0.02602 0.02735 0.02871 Eigenvalues --- 0.09742 0.10479 0.12397 0.12763 0.13733 Eigenvalues --- 0.14171 0.15736 0.15894 0.18802 0.19444 Eigenvalues --- 0.20442 0.20781 0.22008 0.23084 0.26419 Eigenvalues --- 0.31469 0.33685 0.34224 0.34562 0.35173 Eigenvalues --- 0.35210 0.35351 0.35490 0.35965 0.37256 Eigenvalues --- 0.39918 0.42409 0.45393 0.47355 0.48267 Eigenvalues --- 0.500361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.30425734D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81062 0.16040 0.01834 0.01064 Iteration 1 RMS(Cart)= 0.00388920 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68757 -0.00016 0.00013 -0.00031 -0.00018 2.68739 R2 2.07514 0.00009 0.00028 0.00004 0.00032 2.07547 R3 2.07370 0.00006 0.00012 -0.00004 0.00008 2.07379 R4 2.06457 -0.00005 0.00002 -0.00006 -0.00005 2.06453 R5 2.59383 0.00006 0.00021 0.00009 0.00030 2.59413 R6 2.64533 0.00002 0.00002 -0.00005 -0.00003 2.64530 R7 2.64482 0.00000 -0.00001 0.00003 0.00002 2.64483 R8 2.63231 0.00003 0.00010 0.00001 0.00011 2.63242 R9 2.05154 0.00000 0.00000 0.00000 0.00000 2.05155 R10 2.64135 -0.00001 -0.00008 0.00004 -0.00004 2.64132 R11 2.05404 0.00001 0.00004 -0.00001 0.00003 2.05406 R12 2.63619 -0.00003 0.00003 -0.00008 -0.00005 2.63613 R13 2.05269 0.00000 0.00002 0.00000 0.00002 2.05271 R14 2.63953 0.00002 0.00001 0.00001 0.00002 2.63955 R15 2.05420 0.00001 0.00001 0.00001 0.00001 2.05422 R16 2.05106 -0.00002 -0.00002 -0.00002 -0.00004 2.05102 A1 1.95798 0.00016 0.00045 0.00005 0.00051 1.95849 A2 1.94084 0.00000 0.00019 -0.00008 0.00010 1.94094 A3 1.85300 -0.00022 -0.00052 -0.00022 -0.00074 1.85227 A4 1.90280 0.00000 0.00025 -0.00018 0.00007 1.90287 A5 1.89523 -0.00001 -0.00046 0.00027 -0.00020 1.89503 A6 1.91272 0.00007 0.00005 0.00019 0.00023 1.91296 A7 2.04797 -0.00035 -0.00030 -0.00109 -0.00139 2.04658 A8 2.03687 0.00004 -0.00020 0.00043 0.00026 2.03714 A9 2.15234 -0.00002 0.00022 -0.00054 -0.00030 2.15204 A10 2.09398 -0.00002 -0.00009 0.00011 0.00004 2.09401 A11 2.09284 0.00001 0.00008 -0.00016 -0.00008 2.09275 A12 2.06897 0.00003 -0.00001 0.00031 0.00030 2.06927 A13 2.12134 -0.00003 -0.00007 -0.00014 -0.00021 2.12113 A14 2.10239 0.00000 -0.00006 0.00007 0.00001 2.10240 A15 2.08508 -0.00001 0.00003 -0.00011 -0.00008 2.08500 A16 2.09563 0.00001 0.00003 0.00003 0.00006 2.09570 A17 2.08351 0.00001 0.00001 0.00007 0.00008 2.08359 A18 2.10020 0.00000 -0.00002 -0.00003 -0.00005 2.10015 A19 2.09946 -0.00001 0.00000 -0.00003 -0.00003 2.09944 A20 2.10666 0.00000 0.00002 -0.00011 -0.00009 2.10657 A21 2.09536 0.00001 0.00000 0.00014 0.00014 2.09550 A22 2.08116 -0.00001 -0.00002 -0.00003 -0.00005 2.08111 A23 2.08676 0.00001 0.00002 0.00003 0.00004 2.08680 A24 2.10087 0.00000 0.00013 -0.00031 -0.00018 2.10069 A25 2.09550 -0.00001 -0.00015 0.00028 0.00013 2.09564 D1 -1.30454 -0.00010 -0.00895 -0.00125 -0.01020 -1.31474 D2 0.83162 0.00001 -0.00816 -0.00151 -0.00967 0.82195 D3 2.91099 -0.00004 -0.00832 -0.00147 -0.00978 2.90121 D4 -2.44346 -0.00362 0.00000 0.00000 0.00000 -2.44346 D5 0.69793 -0.00251 0.00093 -0.00109 -0.00015 0.69777 D6 -3.11653 0.00056 0.00077 -0.00080 -0.00005 -3.11657 D7 0.01678 0.00064 0.00067 -0.00063 0.00003 0.01681 D8 0.02526 -0.00051 -0.00015 0.00025 0.00010 0.02536 D9 -3.12462 -0.00044 -0.00025 0.00042 0.00018 -3.12444 D10 3.12499 -0.00063 -0.00073 0.00081 0.00007 3.12506 D11 -0.00545 -0.00070 -0.00110 0.00083 -0.00028 -0.00573 D12 -0.01681 0.00052 0.00022 -0.00031 -0.00009 -0.01690 D13 3.13594 0.00045 -0.00015 -0.00029 -0.00044 3.13550 D14 -0.01883 0.00020 0.00002 -0.00013 -0.00011 -0.01894 D15 3.13667 0.00014 -0.00004 -0.00004 -0.00009 3.13659 D16 3.13130 0.00012 0.00013 -0.00031 -0.00019 3.13112 D17 0.00362 0.00006 0.00006 -0.00022 -0.00016 0.00346 D18 0.00394 0.00011 0.00002 0.00007 0.00010 0.00403 D19 -3.13386 -0.00002 0.00006 0.00035 0.00041 -3.13345 D20 3.13153 0.00017 0.00009 -0.00002 0.00007 3.13161 D21 -0.00626 0.00004 0.00013 0.00026 0.00039 -0.00587 D22 0.00456 -0.00011 0.00005 -0.00013 -0.00008 0.00448 D23 -3.14005 -0.00017 0.00006 0.00024 0.00030 -3.13976 D24 -3.14083 0.00003 0.00001 -0.00041 -0.00039 -3.14123 D25 -0.00226 -0.00004 0.00002 -0.00004 -0.00002 -0.00228 D26 0.00191 -0.00021 -0.00017 0.00025 0.00007 0.00198 D27 3.13238 -0.00014 0.00020 0.00023 0.00042 3.13280 D28 -3.13669 -0.00015 -0.00018 -0.00012 -0.00030 -3.13699 D29 -0.00622 -0.00008 0.00019 -0.00014 0.00005 -0.00617 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.018411 0.001800 NO RMS Displacement 0.003889 0.001200 NO Predicted change in Energy=-1.227211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210912 -0.332726 0.258710 2 8 0 0.537539 0.740431 0.815975 3 6 0 1.512648 0.420194 1.727600 4 6 0 1.640498 1.265947 2.835700 5 6 0 2.628231 1.020134 3.786727 6 6 0 3.480438 -0.079891 3.655118 7 6 0 3.336825 -0.929514 2.558082 8 6 0 2.356880 -0.687894 1.592498 9 1 0 2.259447 -1.350929 0.738754 10 1 0 3.992471 -1.789251 2.445630 11 1 0 4.245020 -0.273885 4.401921 12 1 0 2.724078 1.684196 4.641903 13 1 0 0.963043 2.109480 2.925711 14 1 0 0.362175 -0.892499 -0.492598 15 1 0 -0.551680 -1.025918 1.038229 16 1 0 -1.075281 0.122122 -0.230713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422107 0.000000 3 C 2.386459 1.372753 0.000000 4 C 3.553076 2.360504 1.399832 0.000000 5 C 4.726294 3.643431 2.417530 1.393015 0.000000 6 C 5.022507 4.170650 2.799573 2.422417 1.397725 7 C 4.269626 3.695897 2.416409 2.788305 2.410975 8 C 2.915251 2.439898 1.399585 2.424097 2.793855 9 H 2.714747 2.710114 2.161574 3.410032 3.879185 10 H 4.957067 4.581662 3.398049 3.875328 3.398873 11 H 6.084816 5.256735 3.885819 3.407002 2.160314 12 H 5.647523 4.506592 3.399768 2.147427 1.086964 13 H 3.802030 2.550752 2.142714 1.085632 2.168150 14 H 1.098289 2.099900 2.824188 4.167802 5.206323 15 H 1.097401 2.087052 2.613030 3.645435 4.674655 16 H 1.092500 2.019666 3.259021 4.252844 5.537350 6 7 8 9 10 6 C 0.000000 7 C 1.394981 0.000000 8 C 2.426201 1.396791 0.000000 9 H 3.407570 2.155989 1.085352 0.000000 10 H 2.155679 1.087044 2.148483 2.471624 0.000000 11 H 1.086247 2.157408 3.410180 4.303640 2.487406 12 H 2.158200 3.398419 3.880787 4.966129 4.300845 13 H 3.415064 3.873691 3.397873 4.293935 4.960647 14 H 5.252376 4.261052 2.892808 2.307818 4.755670 15 H 4.899087 4.176089 2.980134 2.845655 4.817963 16 H 5.991250 5.324472 3.969881 3.772288 6.041380 11 12 13 14 15 11 H 0.000000 12 H 2.490971 0.000000 13 H 4.316364 2.495481 0.000000 14 H 6.278175 6.211364 4.588874 0.000000 15 H 5.906633 5.573309 3.960770 1.787838 0.000000 16 H 7.065672 6.373193 4.250573 1.778854 1.789516 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9467666 1.5537761 1.2183911 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9634361865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.768377642 A.U. after 8 cycles Convg = 0.3965D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707705 -0.000216449 -0.001888715 2 8 -0.001752210 0.000966198 0.002202065 3 6 -0.001663446 -0.002222743 0.000987749 4 6 0.001708098 0.001452039 -0.001310765 5 6 -0.000012670 0.000010356 -0.000001819 6 6 0.000004190 -0.000001160 -0.000001853 7 6 0.000006798 0.000018873 0.000022299 8 6 -0.000018950 0.000007752 -0.000005903 9 1 0.000001374 -0.000006525 0.000009117 10 1 0.000000799 0.000002226 0.000007069 11 1 -0.000000218 0.000009252 0.000002063 12 1 -0.000003333 0.000008774 -0.000005839 13 1 -0.000001536 -0.000000670 -0.000004501 14 1 0.000004378 -0.000014254 -0.000010558 15 1 0.000004775 -0.000009130 0.000003807 16 1 0.000014247 -0.000004539 -0.000004215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222743 RMS 0.000801215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003627026 RMS 0.000563876 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 33 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-06 DEPred=-1.23D-06 R= 9.81D-01 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 3.1018D-01 5.1804D-02 Trust test= 9.81D-01 RLast= 1.73D-02 DXMaxT set to 1.84D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00443 0.01755 0.01818 0.01865 0.02240 Eigenvalues --- 0.02310 0.02378 0.02599 0.02738 0.02875 Eigenvalues --- 0.09723 0.10469 0.12403 0.12738 0.13727 Eigenvalues --- 0.14165 0.15735 0.15891 0.18853 0.19347 Eigenvalues --- 0.20489 0.20707 0.22066 0.23307 0.26551 Eigenvalues --- 0.31559 0.33568 0.34167 0.34525 0.35169 Eigenvalues --- 0.35211 0.35350 0.35491 0.35953 0.37186 Eigenvalues --- 0.39877 0.42418 0.45375 0.47345 0.48278 Eigenvalues --- 0.499111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.07932428D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03281 -0.02720 -0.00284 0.00342 -0.00619 Iteration 1 RMS(Cart)= 0.00013349 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68739 0.00000 0.00000 -0.00001 0.00000 2.68739 R2 2.07547 0.00001 0.00002 0.00001 0.00004 2.07550 R3 2.07379 0.00000 0.00002 -0.00001 0.00000 2.07379 R4 2.06453 -0.00001 0.00000 -0.00002 -0.00002 2.06451 R5 2.59413 0.00000 -0.00001 -0.00001 -0.00002 2.59411 R6 2.64530 0.00000 0.00001 0.00001 0.00002 2.64532 R7 2.64483 -0.00001 0.00000 -0.00004 -0.00004 2.64479 R8 2.63242 0.00000 0.00000 -0.00002 -0.00002 2.63240 R9 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 R10 2.64132 0.00000 0.00001 0.00001 0.00001 2.64133 R11 2.05406 0.00000 0.00000 -0.00001 0.00000 2.05406 R12 2.63613 -0.00001 0.00000 -0.00003 -0.00004 2.63610 R13 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R14 2.63955 0.00001 0.00001 0.00003 0.00004 2.63959 R15 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R16 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A1 1.95849 0.00001 0.00000 0.00002 0.00002 1.95851 A2 1.94094 0.00000 0.00001 0.00001 0.00002 1.94096 A3 1.85227 -0.00002 -0.00002 -0.00006 -0.00008 1.85218 A4 1.90287 0.00000 0.00000 0.00002 0.00002 1.90289 A5 1.89503 0.00000 0.00000 -0.00005 -0.00005 1.89498 A6 1.91296 0.00001 0.00001 0.00007 0.00007 1.91303 A7 2.04658 0.00000 -0.00002 0.00001 -0.00001 2.04657 A8 2.03714 0.00001 -0.00001 0.00003 0.00002 2.03715 A9 2.15204 0.00000 0.00001 0.00001 0.00002 2.15205 A10 2.09401 -0.00001 0.00001 -0.00004 -0.00003 2.09398 A11 2.09275 0.00001 -0.00001 0.00004 0.00004 2.09279 A12 2.06927 0.00000 0.00001 -0.00001 0.00000 2.06927 A13 2.12113 -0.00001 0.00000 -0.00003 -0.00004 2.12110 A14 2.10240 0.00000 0.00000 -0.00001 0.00000 2.10240 A15 2.08500 0.00000 0.00000 0.00001 0.00001 2.08501 A16 2.09570 0.00000 0.00000 0.00000 0.00000 2.09569 A17 2.08359 -0.00001 0.00000 -0.00003 -0.00003 2.08356 A18 2.10015 0.00001 0.00000 0.00003 0.00002 2.10018 A19 2.09944 0.00000 0.00000 0.00001 0.00001 2.09944 A20 2.10657 0.00001 0.00000 0.00003 0.00004 2.10661 A21 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A22 2.08111 -0.00001 -0.00001 -0.00003 -0.00004 2.08107 A23 2.08680 0.00000 -0.00001 0.00000 0.00000 2.08680 A24 2.10069 0.00000 0.00000 0.00002 0.00002 2.10071 A25 2.09564 0.00000 0.00000 -0.00002 -0.00002 2.09562 D1 -1.31474 -0.00001 -0.00037 0.00013 -0.00024 -1.31498 D2 0.82195 0.00000 -0.00036 0.00017 -0.00019 0.82176 D3 2.90121 0.00000 -0.00036 0.00022 -0.00014 2.90107 D4 -2.44346 -0.00363 0.00000 0.00000 0.00000 -2.44346 D5 0.69777 -0.00251 -0.00020 -0.00003 -0.00023 0.69754 D6 -3.11657 0.00056 -0.00010 0.00001 -0.00009 -3.11666 D7 0.01681 0.00063 -0.00010 0.00003 -0.00007 0.01674 D8 0.02536 -0.00052 0.00010 0.00003 0.00013 0.02549 D9 -3.12444 -0.00044 0.00010 0.00005 0.00015 -3.12429 D10 3.12506 -0.00063 0.00011 -0.00004 0.00007 3.12514 D11 -0.00573 -0.00069 0.00011 -0.00011 0.00001 -0.00572 D12 -0.01690 0.00052 -0.00010 -0.00006 -0.00016 -0.01706 D13 3.13550 0.00046 -0.00009 -0.00013 -0.00023 3.13527 D14 -0.01894 0.00020 -0.00003 0.00003 -0.00001 -0.01895 D15 3.13659 0.00014 -0.00002 -0.00001 -0.00003 3.13656 D16 3.13112 0.00012 -0.00004 0.00000 -0.00003 3.13108 D17 0.00346 0.00006 -0.00002 -0.00003 -0.00005 0.00340 D18 0.00403 0.00011 -0.00003 -0.00005 -0.00008 0.00395 D19 -3.13345 -0.00003 0.00001 -0.00004 -0.00003 -3.13347 D20 3.13161 0.00017 -0.00004 -0.00002 -0.00006 3.13155 D21 -0.00587 0.00003 0.00000 0.00000 0.00000 -0.00588 D22 0.00448 -0.00010 0.00002 0.00002 0.00005 0.00453 D23 -3.13976 -0.00018 0.00003 0.00008 0.00011 -3.13965 D24 -3.14123 0.00004 -0.00002 0.00001 -0.00001 -3.14123 D25 -0.00228 -0.00004 -0.00001 0.00006 0.00006 -0.00222 D26 0.00198 -0.00021 0.00004 0.00004 0.00008 0.00205 D27 3.13280 -0.00015 0.00004 0.00011 0.00014 3.13294 D28 -3.13699 -0.00014 0.00003 -0.00002 0.00001 -3.13698 D29 -0.00617 -0.00008 0.00003 0.00006 0.00008 -0.00609 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-7.579983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4221 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3728 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3996 -DE/DX = 0.0 ! ! R8 R(4,5) 1.393 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3977 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.395 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3968 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.2131 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2077 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.127 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0263 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.5773 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.6043 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2603 -DE/DX = 0.0 ! ! A8 A(2,3,4) 116.7192 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.3028 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.978 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9058 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5605 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5319 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4586 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.462 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0746 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3809 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3299 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.2888 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.6978 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0634 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.2386 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5651 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.3607 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0713 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -75.3292 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 47.0942 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 166.227 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -140.0 -DE/DX = -0.0036 ! ! D5 D(1,2,3,8) 39.9794 -DE/DX = -0.0025 ! ! D6 D(2,3,4,5) -178.5666 -DE/DX = 0.0006 ! ! D7 D(2,3,4,13) 0.9629 -DE/DX = 0.0006 ! ! D8 D(8,3,4,5) 1.4532 -DE/DX = -0.0005 ! ! D9 D(8,3,4,13) -179.0173 -DE/DX = -0.0004 ! ! D10 D(2,3,8,7) 179.053 -DE/DX = -0.0006 ! ! D11 D(2,3,8,9) -0.3281 -DE/DX = -0.0007 ! ! D12 D(4,3,8,7) -0.9682 -DE/DX = 0.0005 ! ! D13 D(4,3,8,9) 179.6508 -DE/DX = 0.0005 ! ! D14 D(3,4,5,6) -1.0851 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.7132 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.3998 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) 0.1981 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) 0.231 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.5332 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4278 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3364 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2567 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8948 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) -179.979 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.1305 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1134 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.4963 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.7364 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.3535 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04443666 RMS(Int)= 0.01338516 Iteration 2 RMS(Cart)= 0.00148809 RMS(Int)= 0.01333853 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.01333853 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01333853 Iteration 1 RMS(Cart)= 0.01812994 RMS(Int)= 0.00545567 Iteration 2 RMS(Cart)= 0.00741146 RMS(Int)= 0.00607839 Iteration 3 RMS(Cart)= 0.00302793 RMS(Int)= 0.00663538 Iteration 4 RMS(Cart)= 0.00123722 RMS(Int)= 0.00690038 Iteration 5 RMS(Cart)= 0.00050559 RMS(Int)= 0.00701405 Iteration 6 RMS(Cart)= 0.00020662 RMS(Int)= 0.00706135 Iteration 7 RMS(Cart)= 0.00008444 RMS(Int)= 0.00708082 Iteration 8 RMS(Cart)= 0.00003451 RMS(Int)= 0.00708880 Iteration 9 RMS(Cart)= 0.00001410 RMS(Int)= 0.00709207 Iteration 10 RMS(Cart)= 0.00000576 RMS(Int)= 0.00709340 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00709395 Iteration 12 RMS(Cart)= 0.00000096 RMS(Int)= 0.00709417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185356 -0.340099 0.219885 2 8 0 0.470244 0.731023 0.888274 3 6 0 1.453965 0.402389 1.787571 4 6 0 1.640968 1.277863 2.864167 5 6 0 2.661317 1.042809 3.782976 6 6 0 3.496333 -0.069361 3.645404 7 6 0 3.306189 -0.938618 2.571241 8 6 0 2.293151 -0.707858 1.637550 9 1 0 2.164200 -1.383050 0.797573 10 1 0 3.953044 -1.803788 2.449840 11 1 0 4.287467 -0.254047 4.366537 12 1 0 2.798074 1.726887 4.616642 13 1 0 0.979980 2.134045 2.957251 14 1 0 0.440006 -0.783476 -0.567420 15 1 0 -0.482953 -1.126422 0.925958 16 1 0 -1.075209 0.091704 -0.244199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422623 0.000000 3 C 2.386693 1.372750 0.000000 4 C 3.597983 2.360885 1.400173 0.000000 5 C 4.765669 3.643804 2.418570 1.393045 0.000000 6 C 5.036100 4.171281 2.800956 2.422338 1.397533 7 C 4.251821 3.696303 2.417265 2.787751 2.410439 8 C 2.878892 2.440242 1.399781 2.423431 2.793427 9 H 2.634745 2.710538 2.161556 3.409552 3.878731 10 H 4.923560 4.581883 3.398708 3.874782 3.398371 11 H 6.099859 5.257363 3.887249 3.407025 2.160264 12 H 5.701295 4.506802 3.400672 2.147484 1.087044 13 H 3.869440 2.551268 2.142766 1.085641 2.167836 14 H 1.098868 2.100873 2.824955 4.179380 5.214930 15 H 1.097910 2.088086 2.613674 3.748103 4.770173 16 H 1.092550 2.019814 3.259039 4.294942 5.575336 6 7 8 9 10 6 C 0.000000 7 C 1.394843 0.000000 8 C 2.426273 1.396880 0.000000 9 H 3.407418 2.155820 1.085392 0.000000 10 H 2.155503 1.087051 2.148517 2.471229 0.000000 11 H 1.086295 2.157460 3.410368 4.303536 2.487421 12 H 2.158096 3.398053 3.880454 4.965763 4.300541 13 H 3.414759 3.873178 3.397417 4.293780 4.960152 14 H 5.253473 4.253265 2.881277 2.279372 4.741976 15 H 4.934316 4.135193 2.896259 2.662660 4.739105 16 H 6.004493 5.308946 3.940321 3.708632 6.011162 11 12 13 14 15 11 H 0.000000 12 H 2.490972 0.000000 13 H 4.316079 2.494959 0.000000 14 H 6.279107 6.223899 4.607256 0.000000 15 H 5.946052 5.703303 4.110592 1.788754 0.000000 16 H 7.080729 6.426813 4.317898 1.779406 1.789934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9861426 1.5545268 1.2100469 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9509779882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769293319 A.U. after 12 cycles Convg = 0.9221D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211255 0.000566901 -0.001558061 2 8 -0.002489356 -0.001592815 0.004270496 3 6 0.002266136 0.001040740 -0.003360150 4 6 0.000124521 0.000962234 -0.000399982 5 6 -0.000877438 -0.000117949 -0.000227855 6 6 0.000526906 -0.000301311 -0.000133863 7 6 -0.000122212 0.000133003 0.000397795 8 6 -0.000982941 -0.001297253 0.000617578 9 1 0.000237714 -0.000087853 0.000435871 10 1 -0.000026346 0.000004853 -0.000033265 11 1 -0.000041217 -0.000006868 -0.000021320 12 1 -0.000067459 0.000027473 -0.000138729 13 1 0.000009188 0.000075164 0.000012739 14 1 0.000049653 0.000387665 0.000320580 15 1 0.000060203 0.000208474 -0.000292372 16 1 0.000121393 -0.000002461 0.000110541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270496 RMS 0.001069898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003173360 RMS 0.000694278 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 34 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00443 0.01755 0.01818 0.01866 0.02240 Eigenvalues --- 0.02310 0.02376 0.02598 0.02737 0.02875 Eigenvalues --- 0.09722 0.10470 0.12403 0.12740 0.13725 Eigenvalues --- 0.14165 0.15736 0.15891 0.18846 0.19353 Eigenvalues --- 0.20494 0.20702 0.22064 0.23299 0.26547 Eigenvalues --- 0.31546 0.33567 0.34166 0.34523 0.35169 Eigenvalues --- 0.35211 0.35350 0.35492 0.35951 0.37186 Eigenvalues --- 0.39877 0.42415 0.45375 0.47345 0.48274 Eigenvalues --- 0.499111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-7.93140374D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.01030 0.98970 Iteration 1 RMS(Cart)= 0.07039109 RMS(Int)= 0.01419150 Iteration 2 RMS(Cart)= 0.00448218 RMS(Int)= 0.01384084 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.01384083 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01384083 Iteration 1 RMS(Cart)= 0.04765728 RMS(Int)= 0.01435905 Iteration 2 RMS(Cart)= 0.01965110 RMS(Int)= 0.01598659 Iteration 3 RMS(Cart)= 0.00803726 RMS(Int)= 0.01745376 Iteration 4 RMS(Cart)= 0.00328482 RMS(Int)= 0.01815288 Iteration 5 RMS(Cart)= 0.00134270 RMS(Int)= 0.01845299 Iteration 6 RMS(Cart)= 0.00054891 RMS(Int)= 0.01857793 Iteration 7 RMS(Cart)= 0.00022442 RMS(Int)= 0.01862938 Iteration 8 RMS(Cart)= 0.00009176 RMS(Int)= 0.01865048 Iteration 9 RMS(Cart)= 0.00003752 RMS(Int)= 0.01865911 Iteration 10 RMS(Cart)= 0.00001534 RMS(Int)= 0.01866265 Iteration 11 RMS(Cart)= 0.00000627 RMS(Int)= 0.01866409 Iteration 12 RMS(Cart)= 0.00000256 RMS(Int)= 0.01866468 Iteration 13 RMS(Cart)= 0.00000105 RMS(Int)= 0.01866492 Iteration 14 RMS(Cart)= 0.00000043 RMS(Int)= 0.01866502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68837 -0.00089 -0.00079 -0.00022 0.00567 2.69404 R2 2.07656 -0.00036 -0.00140 0.00034 0.00619 2.08275 R3 2.07475 -0.00036 -0.00103 0.00008 0.00563 2.08038 R4 2.06462 -0.00014 -0.00005 -0.00006 0.00064 2.06526 R5 2.59412 -0.00121 -0.00029 0.00026 0.00008 2.59420 R6 2.64594 -0.00014 -0.00061 -0.00003 0.00125 2.64719 R7 2.64520 0.00049 -0.00038 -0.00005 -0.00037 2.64483 R8 2.63247 -0.00057 -0.00016 0.00007 0.00057 2.63304 R9 2.05156 0.00005 -0.00002 -0.00001 0.00018 2.05174 R10 2.64095 0.00038 0.00039 0.00001 0.00049 2.64144 R11 2.05422 -0.00010 -0.00018 0.00002 0.00090 2.05512 R12 2.63587 -0.00021 0.00031 -0.00008 0.00123 2.63710 R13 2.05280 -0.00004 -0.00011 0.00002 0.00050 2.05330 R14 2.63972 0.00007 -0.00019 0.00008 0.00061 2.64033 R15 2.05423 -0.00001 -0.00002 0.00001 0.00007 2.05430 R16 2.05109 -0.00031 -0.00003 -0.00006 0.00046 2.05155 A1 1.95859 -0.00058 -0.00061 0.00048 0.00046 1.95905 A2 1.94121 0.00027 -0.00037 0.00013 0.00148 1.94270 A3 1.85182 -0.00005 0.00117 -0.00080 -0.00213 1.84969 A4 1.90292 0.00015 -0.00011 0.00008 0.00017 1.90309 A5 1.89510 0.00018 0.00013 -0.00023 0.00066 1.89575 A6 1.91289 0.00002 -0.00017 0.00031 -0.00074 1.91215 A7 2.04629 0.00188 0.00165 -0.00129 -0.00153 2.04476 A8 2.03726 -0.00212 -0.00039 0.00013 -0.00038 2.03688 A9 2.15230 0.00192 0.00003 -0.00028 -0.00020 2.15210 A10 2.09240 0.00023 0.00156 0.00019 0.00146 2.09386 A11 2.09378 -0.00017 -0.00093 -0.00016 -0.00072 2.09306 A12 2.06885 0.00013 0.00012 0.00033 0.00042 2.06927 A13 2.12054 0.00004 0.00079 -0.00018 0.00030 2.12085 A14 2.10249 0.00025 -0.00010 0.00000 -0.00059 2.10190 A15 2.08495 -0.00023 0.00013 -0.00006 0.00062 2.08557 A16 2.09570 -0.00002 -0.00007 0.00005 -0.00002 2.09568 A17 2.08323 -0.00011 0.00028 0.00009 0.00061 2.08384 A18 2.10029 0.00007 -0.00008 -0.00005 -0.00070 2.09959 A19 2.09966 0.00004 -0.00019 -0.00004 0.00005 2.09972 A20 2.10674 0.00009 -0.00008 -0.00004 0.00008 2.10682 A21 2.09541 0.00000 -0.00005 0.00014 -0.00007 2.09534 A22 2.08102 -0.00009 0.00014 -0.00009 -0.00001 2.08101 A23 2.08767 -0.00030 -0.00090 -0.00008 -0.00117 2.08650 A24 2.10031 0.00053 0.00055 -0.00007 0.00031 2.10063 A25 2.09517 -0.00023 0.00033 0.00016 0.00088 2.09605 D1 -1.31511 -0.00007 0.01046 -0.01044 -0.00088 -1.31599 D2 0.82192 -0.00009 0.00960 -0.00989 0.00076 0.82268 D3 2.90099 0.00006 0.00990 -0.00993 -0.00061 2.90037 D4 -2.61799 -0.00249 0.17273 0.00000 0.00000 -2.61799 D5 0.57687 -0.00317 0.11982 -0.00106 -0.02504 0.55183 D6 -3.08985 -0.00054 -0.02641 -0.00051 0.00494 -3.08491 D7 0.04727 -0.00048 -0.03018 -0.00044 0.00509 0.05237 D8 0.00041 0.00018 0.02459 0.00049 0.02904 0.02945 D9 3.13753 0.00024 -6.19767 0.00057 0.02919 -3.11646 D10 3.09494 0.00043 0.02974 0.00056 -0.00460 3.09034 D11 -0.03894 0.00034 0.03315 0.00016 -0.00814 -0.04708 D12 0.00822 -0.00022 -0.02477 -0.00053 -0.03036 -0.02214 D13 -3.12566 -0.00030 6.19712 -0.00093 -0.03391 3.12362 D14 -0.00919 0.00000 -0.00954 -0.00021 -0.00482 -0.01401 D15 -3.13984 -0.00005 6.21188 -0.00017 -0.02434 3.11901 D16 3.13701 -0.00006 -0.00565 -0.00029 -0.00498 3.13203 D17 0.00636 -0.00011 -0.00271 -0.00025 -0.02449 -0.01813 D18 0.00919 -0.00015 -0.00520 -0.00005 -0.01780 -0.00861 D19 -3.13498 -0.00001 0.00111 0.00040 -0.00570 -3.14068 D20 3.13977 -0.00010 -0.00815 -0.00008 0.00183 -3.14159 D21 -0.00440 0.00003 -0.00184 0.00036 0.01393 0.00953 D22 -0.00044 0.00012 0.00495 0.00002 0.01640 0.01596 D23 3.13498 0.00015 -6.21043 0.00051 0.01602 -3.13218 D24 -3.13946 -0.00002 -0.00136 -0.00043 0.00430 -3.13515 D25 -0.00403 0.00001 0.00175 0.00006 0.00392 -0.00011 D26 -0.00823 0.00007 0.01003 0.00027 0.00763 -0.00060 D27 3.12567 0.00015 0.00664 0.00067 0.01116 3.13684 D28 3.13948 0.00004 -6.21155 -0.00022 0.00801 -3.13570 D29 -0.00980 0.00013 0.00355 0.00019 0.01154 0.00174 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.049952 0.001800 NO RMS Displacement 0.014285 0.001200 NO Predicted change in Energy=-3.696492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178209 -0.337919 0.212982 2 8 0 0.470139 0.735915 0.890426 3 6 0 1.455574 0.406715 1.787698 4 6 0 1.635989 1.275685 2.871524 5 6 0 2.661458 1.043059 3.785695 6 6 0 3.503472 -0.062948 3.638777 7 6 0 3.302021 -0.940320 2.572459 8 6 0 2.282745 -0.713123 1.644215 9 1 0 2.137766 -1.399815 0.815940 10 1 0 3.945006 -1.808684 2.452981 11 1 0 4.301952 -0.242766 4.353415 12 1 0 2.808489 1.733896 4.612637 13 1 0 0.966295 2.124158 2.973627 14 1 0 0.452142 -0.772193 -0.579974 15 1 0 -0.472273 -1.133921 0.914313 16 1 0 -1.071145 0.092261 -0.247465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425624 0.000000 3 C 2.388191 1.372790 0.000000 4 C 3.600399 2.361209 1.400835 0.000000 5 C 4.768132 3.644009 2.418901 1.393345 0.000000 6 C 5.036512 4.170458 2.800172 2.422418 1.397792 7 C 4.247590 3.695748 2.416551 2.788509 2.411649 8 C 2.871497 2.439969 1.399584 2.424858 2.795270 9 H 2.618191 2.710696 2.161770 3.411086 3.880893 10 H 4.917483 4.581622 3.398215 3.875574 3.399420 11 H 6.101154 5.256701 3.886721 3.407207 2.160295 12 H 5.706991 4.507627 3.401774 2.148532 1.087523 13 H 3.872063 2.552081 2.143696 1.085735 2.168365 14 H 1.102142 2.106369 2.828882 4.184273 5.218744 15 H 1.100890 2.094039 2.617815 3.752552 4.775390 16 H 1.092887 2.021050 3.259613 4.296179 5.576982 6 7 8 9 10 6 C 0.000000 7 C 1.395492 0.000000 8 C 2.427175 1.397204 0.000000 9 H 3.408926 2.156846 1.085635 0.000000 10 H 2.156075 1.087088 2.148830 2.472487 0.000000 11 H 1.086561 2.158298 3.411481 4.305368 2.488204 12 H 2.158715 3.399607 3.882761 4.968392 4.301820 13 H 3.415131 3.873961 3.398609 4.294921 4.960951 14 H 5.254665 4.252989 2.881252 2.276799 4.740594 15 H 4.937230 4.127012 2.880964 2.625392 4.726009 16 H 6.004505 5.304977 3.933913 3.695164 6.005645 11 12 13 14 15 11 H 0.000000 12 H 2.490948 0.000000 13 H 4.316568 2.496465 0.000000 14 H 6.280101 6.228648 4.613164 0.000000 15 H 5.951035 5.715363 4.114041 1.793958 0.000000 16 H 7.081703 6.431727 4.319167 1.782764 1.792177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9830191 1.5553571 1.2095574 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8591273621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769293739 A.U. after 11 cycles Convg = 0.5745D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001949376 0.000210546 -0.001351095 2 8 -0.003108787 -0.003376968 0.003393472 3 6 0.000122807 -0.000167482 -0.001791572 4 6 0.000858293 0.000998173 -0.000899005 5 6 0.000027448 0.000745511 -0.001251461 6 6 -0.000008146 -0.001000509 0.000157132 7 6 -0.000092159 0.000549937 0.000606885 8 6 -0.000219758 -0.000924777 0.000576008 9 1 0.000782275 0.000375527 0.000320204 10 1 -0.000049438 0.000027894 0.000001138 11 1 -0.000131369 -0.000010984 -0.000197799 12 1 -0.000635317 -0.000613165 0.000054391 13 1 0.000396995 0.000299594 -0.000338508 14 1 -0.001053407 0.001313403 0.001935286 15 1 0.000762754 0.001737366 -0.001355557 16 1 0.000398430 -0.000164067 0.000140480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393472 RMS 0.001149221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002981108 RMS 0.000952078 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 34 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.19D-07 DEPred=-3.70D-08 R= 1.13D+01 Trust test= 1.13D+01 RLast= 8.59D-02 DXMaxT set to 1.84D-01 ITU= 0 0 Eigenvalues --- 0.00442 0.01763 0.01769 0.01859 0.02240 Eigenvalues --- 0.02300 0.02407 0.02595 0.02756 0.02897 Eigenvalues --- 0.09714 0.10473 0.12402 0.12741 0.13727 Eigenvalues --- 0.14179 0.15736 0.15889 0.18855 0.19335 Eigenvalues --- 0.20424 0.20709 0.22062 0.23282 0.26576 Eigenvalues --- 0.31442 0.33516 0.34228 0.34552 0.35171 Eigenvalues --- 0.35211 0.35350 0.35484 0.36031 0.37335 Eigenvalues --- 0.39902 0.42419 0.45385 0.47340 0.48348 Eigenvalues --- 0.498641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.13822424D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50184 0.49816 Iteration 1 RMS(Cart)= 0.02079409 RMS(Int)= 0.00029366 Iteration 2 RMS(Cart)= 0.00038611 RMS(Int)= 0.00006283 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006283 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69404 -0.00298 -0.00283 -0.00690 -0.00973 2.68431 R2 2.08275 -0.00252 -0.00308 -0.00405 -0.00714 2.07561 R3 2.08038 -0.00232 -0.00281 -0.00397 -0.00677 2.07361 R4 2.06526 -0.00045 -0.00032 -0.00082 -0.00114 2.06412 R5 2.59420 -0.00111 -0.00004 -0.00546 -0.00549 2.58870 R6 2.64719 -0.00067 -0.00062 0.00097 0.00038 2.64758 R7 2.64483 0.00067 0.00019 0.00017 0.00039 2.64522 R8 2.63304 -0.00088 -0.00028 -0.00252 -0.00280 2.63024 R9 2.05174 -0.00004 -0.00009 -0.00014 -0.00023 2.05152 R10 2.64144 0.00014 -0.00024 0.00144 0.00117 2.64262 R11 2.05512 -0.00044 -0.00045 -0.00062 -0.00107 2.05405 R12 2.63710 -0.00093 -0.00061 -0.00189 -0.00253 2.63456 R13 2.05330 -0.00022 -0.00025 -0.00053 -0.00078 2.05252 R14 2.64033 -0.00014 -0.00031 0.00101 0.00070 2.64103 R15 2.05430 -0.00005 -0.00004 -0.00003 -0.00007 2.05423 R16 2.05155 -0.00058 -0.00023 -0.00108 -0.00131 2.05024 A1 1.95905 -0.00081 -0.00023 -0.00455 -0.00478 1.95427 A2 1.94270 -0.00011 -0.00074 0.00020 -0.00054 1.94216 A3 1.84969 0.00021 0.00106 0.00161 0.00267 1.85236 A4 1.90309 0.00030 -0.00009 0.00036 0.00027 1.90336 A5 1.89575 0.00022 -0.00033 0.00153 0.00120 1.89695 A6 1.91215 0.00021 0.00037 0.00102 0.00139 1.91354 A7 2.04476 0.00261 0.00076 0.00931 0.01007 2.05483 A8 2.03688 -0.00233 0.00019 -0.00825 -0.00828 2.02860 A9 2.15210 0.00251 0.00010 0.00941 0.00929 2.16138 A10 2.09386 -0.00018 -0.00073 0.00006 -0.00070 2.09316 A11 2.09306 0.00000 0.00036 -0.00030 0.00016 2.09322 A12 2.06927 0.00000 -0.00021 -0.00080 -0.00106 2.06821 A13 2.12085 0.00000 -0.00015 0.00109 0.00089 2.12173 A14 2.10190 0.00041 0.00029 0.00114 0.00142 2.10332 A15 2.08557 -0.00033 -0.00031 -0.00097 -0.00136 2.08421 A16 2.09568 -0.00007 0.00001 -0.00006 -0.00013 2.09555 A17 2.08384 -0.00023 -0.00030 -0.00136 -0.00165 2.08219 A18 2.09959 0.00020 0.00035 0.00047 0.00083 2.10042 A19 2.09972 0.00003 -0.00003 0.00088 0.00086 2.10057 A20 2.10682 0.00011 -0.00004 0.00150 0.00148 2.10830 A21 2.09534 -0.00003 0.00004 0.00027 0.00029 2.09563 A22 2.08101 -0.00008 0.00001 -0.00174 -0.00175 2.07926 A23 2.08650 -0.00009 0.00058 -0.00125 -0.00057 2.08593 A24 2.10063 0.00055 -0.00016 0.00393 0.00373 2.10436 A25 2.09605 -0.00046 -0.00044 -0.00269 -0.00317 2.09288 D1 -1.31599 0.00008 0.00044 -0.00403 -0.00360 -1.31959 D2 0.82268 -0.00021 -0.00038 -0.00670 -0.00708 0.81561 D3 2.90037 0.00012 0.00031 -0.00439 -0.00408 2.89629 D4 -2.61799 -0.00282 0.00000 0.00000 0.00000 -2.61799 D5 0.55183 -0.00273 0.01247 -0.05017 -0.03772 0.51410 D6 -3.08491 -0.00049 -0.00246 -0.03744 -0.03971 -3.12461 D7 0.05237 -0.00035 -0.00254 -0.04040 -0.04278 0.00959 D8 0.02945 -0.00053 -0.01447 0.01113 -0.00337 0.02608 D9 -3.11646 -0.00039 -0.01454 0.00816 -0.00645 -3.12291 D10 3.09034 0.00041 0.00229 0.03991 0.04236 3.13270 D11 -0.04708 0.00032 0.00406 0.04154 0.04573 -0.00135 D12 -0.02214 0.00054 0.01512 -0.01170 0.00342 -0.01872 D13 3.12362 0.00045 0.01689 -0.01007 0.00679 3.13041 D14 -0.01401 0.00009 0.00240 -0.00667 -0.00424 -0.01825 D15 3.11901 0.00053 0.01212 0.00716 0.01928 3.13829 D16 3.13203 -0.00005 0.00248 -0.00360 -0.00106 3.13097 D17 -0.01813 0.00039 0.01220 0.01022 0.02245 0.00432 D18 -0.00861 0.00031 0.00887 0.00282 0.01167 0.00306 D19 -3.14068 0.00012 0.00284 0.00396 0.00679 -3.13389 D20 -3.14159 -0.00013 -0.00091 -0.01108 -0.01199 3.12961 D21 0.00953 -0.00032 -0.00694 -0.00995 -0.01687 -0.00735 D22 0.01596 -0.00030 -0.00817 -0.00346 -0.01164 0.00432 D23 -3.13218 -0.00023 -0.00798 0.00227 -0.00569 -3.13787 D24 -3.13515 -0.00011 -0.00214 -0.00460 -0.00676 3.14127 D25 -0.00011 -0.00004 -0.00195 0.00113 -0.00081 -0.00091 D26 -0.00060 -0.00012 -0.00380 0.00791 0.00414 0.00354 D27 3.13684 -0.00004 -0.00556 0.00630 0.00081 3.13765 D28 -3.13570 -0.00019 -0.00399 0.00222 -0.00176 -3.13746 D29 0.00174 -0.00011 -0.00575 0.00061 -0.00510 -0.00336 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.069262 0.001800 NO RMS Displacement 0.020868 0.001200 NO Predicted change in Energy=-1.851516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184572 -0.338509 0.221421 2 8 0 0.462027 0.729035 0.899665 3 6 0 1.469789 0.412679 1.771969 4 6 0 1.646074 1.282358 2.856167 5 6 0 2.660871 1.045284 3.778809 6 6 0 3.495522 -0.068793 3.645597 7 6 0 3.303843 -0.940777 2.574822 8 6 0 2.294486 -0.710183 1.636080 9 1 0 2.160394 -1.396135 0.806269 10 1 0 3.943176 -1.812562 2.461132 11 1 0 4.282016 -0.255095 4.371154 12 1 0 2.792065 1.727131 4.615081 13 1 0 0.982151 2.136313 2.948508 14 1 0 0.434553 -0.745019 -0.589652 15 1 0 -0.446351 -1.149198 0.913040 16 1 0 -1.094623 0.083471 -0.210813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420477 0.000000 3 C 2.388596 1.369883 0.000000 4 C 3.594490 2.352877 1.401037 0.000000 5 C 4.760929 3.636537 2.417907 1.391864 0.000000 6 C 5.033966 4.168784 2.801052 2.422657 1.398412 7 C 4.250913 3.697342 2.416644 2.787415 2.409862 8 C 2.878390 2.443678 1.399789 2.424721 2.794135 9 H 2.638083 2.722044 2.163636 3.411881 3.879047 10 H 4.922138 4.584353 3.397688 3.874437 3.398215 11 H 6.097348 5.254718 3.887198 3.406925 2.161011 12 H 5.694865 4.497731 3.399924 2.145902 1.086958 13 H 3.863029 2.539433 2.143117 1.085615 2.167452 14 H 1.098365 2.095628 2.826523 4.177525 5.219687 15 H 1.097307 2.086406 2.617023 3.750527 4.762690 16 H 1.092285 2.018186 3.258222 4.284287 5.562905 6 7 8 9 10 6 C 0.000000 7 C 1.394150 0.000000 8 C 2.427350 1.397573 0.000000 9 H 3.406785 2.154671 1.084941 0.000000 10 H 2.155013 1.087052 2.148052 2.467853 0.000000 11 H 1.086147 2.157265 3.411453 4.302518 2.487710 12 H 2.158726 3.397397 3.881048 4.965969 4.300463 13 H 3.415474 3.872774 3.398122 4.296003 4.959720 14 H 5.269170 4.276102 2.900767 2.313239 4.770469 15 H 4.916554 4.107178 2.868399 2.620591 4.701552 16 H 5.997042 5.306161 3.940427 3.717368 6.009464 11 12 13 14 15 11 H 0.000000 12 H 2.491721 0.000000 13 H 4.316465 2.494130 0.000000 14 H 6.297031 6.225644 4.595707 0.000000 15 H 5.925828 5.697870 4.120477 1.788138 0.000000 16 H 7.072291 6.410711 4.302146 1.779970 1.789630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9820459 1.5570057 1.2110042 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0774790859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769470526 A.U. after 11 cycles Convg = 0.8974D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001909711 0.000187056 -0.001969107 2 8 -0.001965493 0.000523663 0.002188806 3 6 -0.001586421 -0.002089168 0.001217300 4 6 0.001824025 0.001446038 -0.001441081 5 6 -0.000141414 -0.000002449 0.000076075 6 6 0.000013906 0.000005944 -0.000076411 7 6 0.000037578 0.000025082 0.000086666 8 6 -0.000103720 0.000056971 -0.000017925 9 1 0.000016506 0.000030910 -0.000062733 10 1 0.000012877 0.000003258 0.000007477 11 1 0.000020151 -0.000031863 0.000006165 12 1 0.000025577 0.000039516 -0.000022076 13 1 -0.000001473 0.000004218 0.000038616 14 1 -0.000008305 -0.000145194 -0.000086838 15 1 -0.000079222 -0.000088598 0.000060553 16 1 0.000025717 0.000034617 -0.000005487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188806 RMS 0.000822354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003645690 RMS 0.000570244 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 34 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-04 DEPred=-1.85D-04 R= 9.55D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.1018D-01 3.1813D-01 Trust test= 9.55D-01 RLast= 1.06D-01 DXMaxT set to 3.10D-01 ITU= 1 0 0 Eigenvalues --- 0.00445 0.01757 0.01773 0.01860 0.02235 Eigenvalues --- 0.02312 0.02441 0.02612 0.02743 0.02891 Eigenvalues --- 0.09726 0.10470 0.12423 0.12742 0.13740 Eigenvalues --- 0.14173 0.15734 0.15890 0.18923 0.19347 Eigenvalues --- 0.20423 0.20706 0.22086 0.23376 0.26752 Eigenvalues --- 0.31451 0.33601 0.34294 0.34649 0.35175 Eigenvalues --- 0.35212 0.35353 0.35484 0.36188 0.37359 Eigenvalues --- 0.39898 0.42430 0.45383 0.47345 0.48397 Eigenvalues --- 0.498641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.46845586D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94880 0.02330 0.02790 Iteration 1 RMS(Cart)= 0.00580343 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68431 0.00011 0.00034 -0.00016 0.00018 2.68449 R2 2.07561 0.00011 0.00019 -0.00003 0.00016 2.07577 R3 2.07361 0.00012 0.00019 0.00025 0.00044 2.07405 R4 2.06412 0.00000 0.00004 -0.00006 -0.00002 2.06410 R5 2.58870 0.00010 0.00028 0.00025 0.00053 2.58923 R6 2.64758 0.00007 -0.00005 0.00009 0.00003 2.64761 R7 2.64522 -0.00010 -0.00001 -0.00013 -0.00014 2.64508 R8 2.63024 -0.00002 0.00013 -0.00011 0.00001 2.63026 R9 2.05152 0.00000 0.00001 0.00003 0.00003 2.05155 R10 2.64262 0.00005 -0.00007 0.00013 0.00006 2.64268 R11 2.05405 0.00001 0.00003 -0.00001 0.00002 2.05408 R12 2.63456 -0.00005 0.00010 -0.00017 -0.00007 2.63449 R13 2.05252 0.00002 0.00003 0.00004 0.00006 2.05258 R14 2.64103 0.00005 -0.00005 0.00014 0.00009 2.64112 R15 2.05423 0.00001 0.00000 0.00001 0.00001 2.05424 R16 2.05024 0.00003 0.00005 -0.00004 0.00002 2.05026 A1 1.95427 0.00020 0.00023 0.00129 0.00152 1.95580 A2 1.94216 0.00002 -0.00001 0.00003 0.00002 1.94218 A3 1.85236 -0.00011 -0.00008 -0.00080 -0.00088 1.85148 A4 1.90336 -0.00006 -0.00002 -0.00012 -0.00014 1.90322 A5 1.89695 -0.00003 -0.00008 -0.00015 -0.00023 1.89672 A6 1.91354 -0.00002 -0.00005 -0.00029 -0.00034 1.91319 A7 2.05483 -0.00019 -0.00047 -0.00005 -0.00052 2.05431 A8 2.02860 0.00020 0.00043 -0.00015 0.00030 2.02891 A9 2.16138 -0.00019 -0.00047 0.00021 -0.00023 2.16115 A10 2.09316 0.00000 0.00000 -0.00007 -0.00006 2.09310 A11 2.09322 0.00002 0.00001 0.00011 0.00011 2.09334 A12 2.06821 0.00003 0.00004 0.00021 0.00025 2.06846 A13 2.12173 -0.00005 -0.00005 -0.00031 -0.00036 2.12137 A14 2.10332 -0.00002 -0.00006 -0.00003 -0.00008 2.10324 A15 2.08421 0.00001 0.00005 -0.00003 0.00002 2.08423 A16 2.09555 0.00002 0.00001 0.00008 0.00008 2.09564 A17 2.08219 0.00001 0.00007 -0.00008 -0.00001 2.08218 A18 2.10042 0.00004 -0.00002 0.00022 0.00020 2.10062 A19 2.10057 -0.00004 -0.00005 -0.00014 -0.00019 2.10038 A20 2.10830 0.00001 -0.00008 0.00011 0.00004 2.10834 A21 2.09563 -0.00001 -0.00001 -0.00001 -0.00002 2.09560 A22 2.07926 0.00000 0.00009 -0.00010 -0.00002 2.07925 A23 2.08593 0.00001 0.00006 -0.00004 0.00002 2.08595 A24 2.10436 -0.00004 -0.00020 0.00026 0.00007 2.10442 A25 2.09288 0.00002 0.00014 -0.00023 -0.00009 2.09278 D1 -1.31959 0.00004 0.00021 0.01324 0.01345 -1.30614 D2 0.81561 0.00012 0.00034 0.01403 0.01437 0.82998 D3 2.89629 0.00004 0.00023 0.01321 0.01343 2.90972 D4 -2.61799 -0.00365 0.00000 0.00000 0.00000 -2.61799 D5 0.51410 -0.00247 0.00263 -0.00092 0.00172 0.51582 D6 -3.12461 0.00056 0.00190 -0.00136 0.00053 -3.12409 D7 0.00959 0.00066 0.00205 -0.00054 0.00150 0.01109 D8 0.02608 -0.00056 -0.00064 -0.00048 -0.00112 0.02496 D9 -3.12291 -0.00046 -0.00048 0.00034 -0.00014 -3.12305 D10 3.13270 -0.00067 -0.00204 0.00089 -0.00116 3.13154 D11 -0.00135 -0.00070 -0.00211 0.00225 0.00013 -0.00122 D12 -0.01872 0.00055 0.00067 -0.00006 0.00061 -0.01811 D13 3.13041 0.00052 0.00060 0.00131 0.00191 3.13232 D14 -0.01825 0.00024 0.00035 0.00079 0.00114 -0.01711 D15 3.13829 0.00013 -0.00031 -0.00045 -0.00075 3.13754 D16 3.13097 0.00013 0.00019 -0.00006 0.00013 3.13110 D17 0.00432 0.00003 -0.00047 -0.00130 -0.00176 0.00256 D18 0.00306 0.00010 -0.00010 -0.00055 -0.00065 0.00241 D19 -3.13389 -0.00005 -0.00019 -0.00016 -0.00035 -3.13424 D20 3.12961 0.00020 0.00056 0.00069 0.00125 3.13086 D21 -0.00735 0.00005 0.00048 0.00109 0.00156 -0.00578 D22 0.00432 -0.00010 0.00014 0.00001 0.00014 0.00446 D23 -3.13787 -0.00019 -0.00016 -0.00016 -0.00031 -3.13818 D24 3.14127 0.00004 0.00023 -0.00039 -0.00016 3.14111 D25 -0.00091 -0.00005 -0.00007 -0.00055 -0.00062 -0.00153 D26 0.00354 -0.00022 -0.00042 0.00030 -0.00013 0.00342 D27 3.13765 -0.00019 -0.00035 -0.00105 -0.00141 3.13623 D28 -3.13746 -0.00013 -0.00013 0.00046 0.00032 -3.13713 D29 -0.00336 -0.00010 -0.00006 -0.00090 -0.00096 -0.00432 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.025264 0.001800 NO RMS Displacement 0.005804 0.001200 NO Predicted change in Energy=-2.069138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185094 -0.338979 0.222075 2 8 0 0.461009 0.728983 0.900334 3 6 0 1.468899 0.412388 1.772840 4 6 0 1.645376 1.281588 2.857411 5 6 0 2.660562 1.044463 3.779624 6 6 0 3.496373 -0.068590 3.644798 7 6 0 3.304904 -0.939772 2.573381 8 6 0 2.294723 -0.709366 1.635413 9 1 0 2.161750 -1.394062 0.804376 10 1 0 3.945321 -1.810584 2.458290 11 1 0 4.283481 -0.255024 4.369706 12 1 0 2.792271 1.726388 4.615767 13 1 0 0.980786 2.134892 2.951174 14 1 0 0.438670 -0.755378 -0.580500 15 1 0 -0.459720 -1.143515 0.916262 16 1 0 -1.087889 0.086568 -0.221701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420572 0.000000 3 C 2.388539 1.370162 0.000000 4 C 3.594698 2.353349 1.401052 0.000000 5 C 4.761073 3.637014 2.418007 1.391872 0.000000 6 C 5.034018 4.169130 2.801110 2.422633 1.398444 7 C 4.250845 3.697509 2.416634 2.787320 2.409852 8 C 2.878229 2.443705 1.399715 2.424630 2.794171 9 H 2.638172 2.721957 2.163615 3.411848 3.879088 10 H 4.922053 4.584436 3.397662 3.874348 3.398209 11 H 6.097381 5.255103 3.887290 3.407024 2.161188 12 H 5.695170 4.498227 3.400021 2.145933 1.086970 13 H 3.863586 2.540216 2.143303 1.085632 2.167258 14 H 1.098452 2.096830 2.821925 4.174279 5.214107 15 H 1.097540 2.086683 2.621857 3.752415 4.766786 16 H 1.092275 2.017608 3.259067 4.287160 5.565882 6 7 8 9 10 6 C 0.000000 7 C 1.394114 0.000000 8 C 2.427382 1.397619 0.000000 9 H 3.406772 2.154660 1.084949 0.000000 10 H 2.154971 1.087056 2.148088 2.467802 0.000000 11 H 1.086181 2.157145 3.411443 4.302410 2.487495 12 H 2.158816 3.397431 3.881103 4.966031 4.300511 13 H 3.415351 3.872701 3.398155 4.296154 4.959655 14 H 5.260644 4.265708 2.890903 2.301044 4.758603 15 H 4.924535 4.118246 2.879691 2.635792 4.714575 16 H 5.999112 5.306834 3.940107 3.715542 6.009553 11 12 13 14 15 11 H 0.000000 12 H 2.492037 0.000000 13 H 4.316448 2.493836 0.000000 14 H 6.287882 6.220915 4.595680 0.000000 15 H 5.934109 5.700713 4.118723 1.788310 0.000000 16 H 7.074554 6.414495 4.306064 1.779885 1.789597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9819176 1.5568399 1.2109239 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0636260062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.769472286 A.U. after 9 cycles Convg = 0.6069D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716376 0.000181592 -0.001890857 2 8 -0.001791221 0.000350927 0.002172576 3 6 -0.001585290 -0.001982179 0.001108044 4 6 0.001681385 0.001398776 -0.001370425 5 6 -0.000024020 0.000024595 -0.000010758 6 6 -0.000016516 -0.000005252 -0.000007604 7 6 0.000014560 0.000022670 0.000023130 8 6 -0.000017843 0.000027528 0.000000078 9 1 -0.000006926 0.000001143 0.000002654 10 1 0.000004930 0.000001125 0.000010888 11 1 0.000004463 -0.000003291 -0.000002112 12 1 -0.000009300 0.000002330 -0.000001832 13 1 0.000005379 0.000003239 -0.000003887 14 1 -0.000010256 -0.000006879 -0.000020630 15 1 0.000021550 -0.000012530 0.000002451 16 1 0.000012731 -0.000003794 -0.000011717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172576 RMS 0.000776524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003631225 RMS 0.000564545 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 34 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-06 DEPred=-2.07D-06 R= 8.50D-01 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.2165D-01 7.3339D-02 Trust test= 8.50D-01 RLast= 2.44D-02 DXMaxT set to 3.10D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00558 0.01751 0.01781 0.01860 0.02236 Eigenvalues --- 0.02307 0.02448 0.02612 0.02735 0.02893 Eigenvalues --- 0.09707 0.10507 0.12367 0.12741 0.13723 Eigenvalues --- 0.14167 0.15732 0.15869 0.18695 0.19221 Eigenvalues --- 0.20436 0.20676 0.22047 0.23351 0.26656 Eigenvalues --- 0.31338 0.33363 0.34040 0.34473 0.35160 Eigenvalues --- 0.35209 0.35343 0.35480 0.35935 0.37385 Eigenvalues --- 0.39896 0.42406 0.45387 0.47351 0.48327 Eigenvalues --- 0.498681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.31892263D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83227 0.15818 0.00308 0.00646 Iteration 1 RMS(Cart)= 0.00111956 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68449 -0.00001 0.00003 -0.00003 0.00000 2.68449 R2 2.07577 0.00001 0.00000 0.00004 0.00004 2.07581 R3 2.07405 0.00000 -0.00005 0.00002 -0.00003 2.07402 R4 2.06410 0.00000 0.00001 0.00000 0.00000 2.06411 R5 2.58923 0.00000 -0.00004 0.00002 -0.00002 2.58921 R6 2.64761 0.00002 -0.00002 0.00005 0.00004 2.64764 R7 2.64508 -0.00004 0.00002 -0.00011 -0.00009 2.64499 R8 2.63026 -0.00002 0.00002 -0.00008 -0.00006 2.63020 R9 2.05155 0.00000 0.00000 0.00000 -0.00001 2.05154 R10 2.64268 0.00000 -0.00002 0.00005 0.00003 2.64270 R11 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05406 R12 2.63449 -0.00002 0.00003 -0.00009 -0.00006 2.63443 R13 2.05258 0.00000 -0.00001 0.00001 0.00001 2.05259 R14 2.64112 0.00001 -0.00002 0.00005 0.00003 2.64115 R15 2.05424 0.00000 0.00000 0.00001 0.00001 2.05425 R16 2.05026 0.00000 0.00001 0.00000 0.00001 2.05026 A1 1.95580 0.00002 -0.00021 0.00023 0.00001 1.95581 A2 1.94218 -0.00001 -0.00001 0.00003 0.00002 1.94219 A3 1.85148 -0.00001 0.00014 -0.00009 0.00005 1.85152 A4 1.90322 0.00000 0.00002 -0.00006 -0.00004 1.90318 A5 1.89672 -0.00002 0.00002 -0.00017 -0.00015 1.89658 A6 1.91319 0.00002 0.00005 0.00006 0.00011 1.91331 A7 2.05431 -0.00001 0.00000 -0.00006 -0.00006 2.05425 A8 2.02891 0.00003 0.00003 0.00015 0.00019 2.02909 A9 2.16115 -0.00002 -0.00005 -0.00013 -0.00017 2.16098 A10 2.09310 0.00000 0.00001 -0.00003 -0.00002 2.09308 A11 2.09334 0.00001 -0.00002 0.00004 0.00002 2.09336 A12 2.06846 0.00000 -0.00003 0.00007 0.00003 2.06849 A13 2.12137 -0.00001 0.00005 -0.00010 -0.00005 2.12132 A14 2.10324 -0.00001 0.00000 -0.00003 -0.00002 2.10322 A15 2.08423 0.00000 0.00000 0.00001 0.00001 2.08425 A16 2.09564 0.00001 -0.00001 0.00002 0.00001 2.09565 A17 2.08218 0.00000 0.00001 0.00000 0.00001 2.08219 A18 2.10062 0.00001 -0.00004 0.00011 0.00008 2.10069 A19 2.10038 -0.00002 0.00002 -0.00011 -0.00009 2.10029 A20 2.10834 0.00000 -0.00002 0.00000 -0.00002 2.10832 A21 2.09560 -0.00001 0.00000 -0.00003 -0.00003 2.09558 A22 2.07925 0.00000 0.00002 0.00003 0.00004 2.07929 A23 2.08595 0.00000 0.00001 0.00002 0.00002 2.08597 A24 2.10442 -0.00001 -0.00005 -0.00009 -0.00014 2.10428 A25 2.09278 0.00001 0.00004 0.00008 0.00012 2.09290 D1 -1.30614 -0.00002 -0.00222 -0.00074 -0.00296 -1.30910 D2 0.82998 -0.00002 -0.00235 -0.00064 -0.00299 0.82699 D3 2.90972 -0.00001 -0.00221 -0.00060 -0.00281 2.90691 D4 -2.61799 -0.00363 0.00000 0.00000 0.00000 -2.61799 D5 0.51582 -0.00251 0.00023 -0.00017 0.00006 0.51588 D6 -3.12409 0.00055 0.00026 -0.00037 -0.00011 -3.12420 D7 0.01109 0.00063 0.00012 -0.00030 -0.00018 0.01091 D8 0.02496 -0.00052 0.00003 -0.00020 -0.00017 0.02479 D9 -3.12305 -0.00045 -0.00010 -0.00014 -0.00024 -3.12329 D10 3.13154 -0.00063 -0.00018 0.00023 0.00005 3.13159 D11 -0.00122 -0.00070 -0.00041 0.00039 -0.00002 -0.00124 D12 -0.01811 0.00053 0.00006 0.00006 0.00012 -0.01799 D13 3.13232 0.00046 -0.00017 0.00021 0.00005 3.13237 D14 -0.01711 0.00020 -0.00012 0.00020 0.00008 -0.01703 D15 3.13754 0.00014 0.00010 0.00005 0.00015 3.13769 D16 3.13110 0.00012 0.00002 0.00013 0.00015 3.13125 D17 0.00256 0.00006 0.00024 -0.00002 0.00022 0.00278 D18 0.00241 0.00011 0.00011 -0.00005 0.00007 0.00247 D19 -3.13424 -0.00003 0.00003 -0.00008 -0.00004 -3.13429 D20 3.13086 0.00017 -0.00011 0.00010 -0.00001 3.13085 D21 -0.00578 0.00003 -0.00019 0.00007 -0.00012 -0.00590 D22 0.00446 -0.00011 -0.00002 -0.00010 -0.00012 0.00435 D23 -3.13818 -0.00018 0.00000 -0.00006 -0.00006 -3.13824 D24 3.14111 0.00004 0.00006 -0.00007 -0.00001 3.14111 D25 -0.00153 -0.00004 0.00009 -0.00003 0.00005 -0.00148 D26 0.00342 -0.00021 -0.00007 0.00009 0.00003 0.00344 D27 3.13623 -0.00015 0.00016 -0.00006 0.00010 3.13633 D28 -3.13713 -0.00014 -0.00009 0.00005 -0.00003 -3.13717 D29 -0.00432 -0.00008 0.00013 -0.00010 0.00003 -0.00428 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005214 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-9.405060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184852 -0.339059 0.221981 2 8 0 0.461245 0.729048 0.900017 3 6 0 1.468951 0.412546 1.772756 4 6 0 1.645586 1.281872 2.857226 5 6 0 2.660555 1.044589 3.779591 6 6 0 3.496087 -0.068720 3.644986 7 6 0 3.304591 -0.939904 2.573620 8 6 0 2.294545 -0.709344 1.635520 9 1 0 2.161377 -1.394032 0.804502 10 1 0 3.944843 -1.810865 2.458709 11 1 0 4.283100 -0.255342 4.369955 12 1 0 2.792290 1.726524 4.615713 13 1 0 0.981323 2.135450 2.950770 14 1 0 0.437800 -0.753817 -0.582333 15 1 0 -0.456961 -1.144692 0.915866 16 1 0 -1.089059 0.085747 -0.219630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420573 0.000000 3 C 2.388489 1.370153 0.000000 4 C 3.594779 2.353496 1.401072 0.000000 5 C 4.761030 3.637097 2.418012 1.391842 0.000000 6 C 5.033821 4.169119 2.801096 2.422606 1.398459 7 C 4.250580 3.697426 2.416625 2.787296 2.409847 8 C 2.877953 2.443548 1.399670 2.424594 2.794152 9 H 2.637629 2.721587 2.163491 3.411771 3.879073 10 H 4.921742 4.584335 3.397665 3.874328 3.398197 11 H 6.097155 5.255100 3.887281 3.407031 2.161251 12 H 5.695163 4.498347 3.400024 2.145908 1.086963 13 H 3.863864 2.540479 2.143338 1.085630 2.167197 14 H 1.098472 2.096855 2.823140 4.175325 5.215485 15 H 1.097526 2.086685 2.620761 3.752038 4.765793 16 H 1.092278 2.017644 3.258806 4.286728 5.565317 6 7 8 9 10 6 C 0.000000 7 C 1.394080 0.000000 8 C 2.427356 1.397634 0.000000 9 H 3.406796 2.154750 1.084953 0.000000 10 H 2.154926 1.087060 2.148132 2.467976 0.000000 11 H 1.086185 2.157065 3.411393 4.302416 2.487354 12 H 2.158829 3.397417 3.881076 4.966010 4.300484 13 H 3.415310 3.872676 3.398130 4.296072 4.959635 14 H 5.262386 4.267687 2.892811 2.303020 4.760739 15 H 4.922642 4.115745 2.877189 2.632540 4.711691 16 H 5.998556 5.306445 3.939864 3.715363 6.009226 11 12 13 14 15 11 H 0.000000 12 H 2.492129 0.000000 13 H 4.316446 2.493763 0.000000 14 H 6.289672 6.222170 4.596314 0.000000 15 H 5.932104 5.700033 4.119323 1.788290 0.000000 16 H 7.073947 6.413856 4.305717 1.779809 1.789659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9818843 1.5569000 1.2109647 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0669711717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.769472379 A.U. after 7 cycles Convg = 0.2900D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001714093 0.000179036 -0.001917023 2 8 -0.001799317 0.000361848 0.002203824 3 6 -0.001570551 -0.001962001 0.001097882 4 6 0.001652038 0.001411657 -0.001396137 5 6 -0.000007761 0.000004727 -0.000002047 6 6 -0.000004317 0.000007010 0.000004296 7 6 0.000002306 0.000003072 0.000004221 8 6 -0.000001253 -0.000000031 0.000003643 9 1 0.000005898 -0.000002256 0.000002805 10 1 0.000002012 0.000002318 0.000006828 11 1 -0.000001435 0.000004823 0.000002508 12 1 -0.000006135 0.000007490 -0.000001708 13 1 -0.000003474 0.000000978 -0.000002922 14 1 0.000007521 -0.000007267 -0.000003473 15 1 0.000005341 -0.000006887 0.000002399 16 1 0.000005034 -0.000004515 -0.000005097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203824 RMS 0.000778137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003623630 RMS 0.000563260 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 34 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.28D-08 DEPred=-9.41D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 5.11D-03 DXMaxT set to 3.10D-01 ITU= 0 1 1 0 0 Eigenvalues --- 0.00562 0.01742 0.01789 0.01861 0.02234 Eigenvalues --- 0.02308 0.02445 0.02614 0.02723 0.02892 Eigenvalues --- 0.09719 0.10433 0.12344 0.12765 0.13778 Eigenvalues --- 0.14148 0.15722 0.15842 0.18640 0.19186 Eigenvalues --- 0.20411 0.20658 0.22058 0.23389 0.26909 Eigenvalues --- 0.31553 0.33334 0.33997 0.34442 0.35143 Eigenvalues --- 0.35207 0.35338 0.35478 0.35919 0.37358 Eigenvalues --- 0.39826 0.42426 0.45391 0.47343 0.48330 Eigenvalues --- 0.499461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.02903520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01789 -0.01399 -0.00293 -0.00041 -0.00055 Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68449 -0.00001 -0.00001 -0.00001 -0.00002 2.68448 R2 2.07581 0.00000 0.00000 0.00002 0.00001 2.07583 R3 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R4 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R5 2.58921 0.00000 0.00000 0.00000 0.00000 2.58921 R6 2.64764 0.00001 0.00000 0.00001 0.00002 2.64766 R7 2.64499 0.00000 0.00000 0.00000 0.00000 2.64499 R8 2.63020 0.00000 0.00000 -0.00001 -0.00001 2.63019 R9 2.05154 0.00000 0.00000 0.00000 0.00000 2.05154 R10 2.64270 0.00000 0.00000 0.00000 0.00000 2.64271 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63443 0.00000 0.00000 0.00000 0.00000 2.63443 R13 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R14 2.64115 0.00000 0.00000 0.00000 0.00000 2.64115 R15 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R16 2.05026 0.00000 0.00000 0.00000 0.00000 2.05027 A1 1.95581 0.00000 0.00000 -0.00001 0.00000 1.95581 A2 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94218 A3 1.85152 0.00000 0.00000 -0.00002 -0.00002 1.85151 A4 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A5 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A6 1.91331 0.00000 0.00000 0.00004 0.00004 1.91334 A7 2.05425 0.00001 0.00001 0.00002 0.00003 2.05428 A8 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02908 A9 2.16098 0.00000 0.00000 0.00001 0.00002 2.16100 A10 2.09308 0.00001 0.00000 -0.00001 -0.00001 2.09308 A11 2.09336 0.00000 0.00000 0.00000 0.00001 2.09336 A12 2.06849 0.00000 0.00000 0.00001 0.00001 2.06850 A13 2.12132 0.00000 0.00000 -0.00002 -0.00002 2.12130 A14 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A15 2.08425 0.00000 0.00000 -0.00001 -0.00001 2.08424 A16 2.09565 0.00000 0.00000 0.00001 0.00001 2.09565 A17 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A18 2.10069 0.00000 0.00000 0.00002 0.00002 2.10071 A19 2.10029 0.00000 0.00000 -0.00002 -0.00002 2.10027 A20 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A21 2.09558 0.00000 0.00000 0.00000 0.00000 2.09557 A22 2.07929 0.00000 0.00000 0.00000 0.00000 2.07929 A23 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A24 2.10428 0.00000 0.00000 0.00001 0.00001 2.10429 A25 2.09290 0.00000 0.00000 -0.00001 -0.00001 2.09289 D1 -1.30910 0.00000 0.00000 -0.00001 -0.00001 -1.30911 D2 0.82699 0.00000 0.00000 -0.00002 -0.00002 0.82696 D3 2.90691 0.00000 0.00000 0.00000 0.00000 2.90691 D4 -2.61799 -0.00362 0.00000 0.00000 0.00000 -2.61799 D5 0.51588 -0.00251 -0.00004 0.00001 -0.00003 0.51586 D6 -3.12420 0.00055 -0.00004 0.00002 -0.00002 -3.12422 D7 0.01091 0.00063 -0.00004 0.00003 0.00000 0.01091 D8 0.02479 -0.00052 0.00001 0.00000 0.00000 0.02479 D9 -3.12329 -0.00044 0.00001 0.00001 0.00002 -3.12327 D10 3.13159 -0.00063 0.00003 -0.00002 0.00002 3.13161 D11 -0.00124 -0.00069 0.00004 0.00001 0.00005 -0.00119 D12 -0.01799 0.00052 -0.00001 0.00000 -0.00001 -0.01800 D13 3.13237 0.00046 0.00000 0.00003 0.00002 3.13239 D14 -0.01703 0.00020 0.00000 0.00000 0.00000 -0.01703 D15 3.13769 0.00014 0.00000 -0.00002 -0.00002 3.13767 D16 3.13125 0.00012 0.00000 -0.00002 -0.00002 3.13123 D17 0.00278 0.00006 0.00001 -0.00004 -0.00003 0.00275 D18 0.00247 0.00011 0.00000 0.00000 0.00000 0.00247 D19 -3.13429 -0.00003 0.00000 -0.00001 -0.00001 -3.13430 D20 3.13085 0.00017 -0.00001 0.00002 0.00002 3.13087 D21 -0.00590 0.00003 0.00000 0.00001 0.00000 -0.00590 D22 0.00435 -0.00010 0.00000 0.00000 -0.00001 0.00434 D23 -3.13824 -0.00018 0.00000 0.00000 0.00001 -3.13823 D24 3.14111 0.00004 0.00000 0.00001 0.00001 3.14111 D25 -0.00148 -0.00004 0.00000 0.00002 0.00002 -0.00146 D26 0.00344 -0.00021 0.00001 0.00000 0.00001 0.00345 D27 3.13633 -0.00015 0.00000 -0.00002 -0.00002 3.13631 D28 -3.13717 -0.00014 0.00000 0.00000 0.00000 -3.13717 D29 -0.00428 -0.00008 0.00000 -0.00003 -0.00003 -0.00431 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.189592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4206 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3941 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3976 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,14) 112.0597 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2795 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0845 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0443 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.6658 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.6244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6999 -DE/DX = 0.0 ! ! A8 A(2,3,4) 116.2586 -DE/DX = 0.0 ! ! A9 A(2,3,8) 123.8152 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.9248 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9405 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5159 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5425 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5056 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.4185 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0716 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.3008 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3607 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3379 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7978 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0676 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.1345 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5174 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.5662 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9145 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -75.006 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 47.383 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 166.5536 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -150.0 -DE/DX = -0.0036 ! ! D5 D(1,2,3,8) 29.5579 -DE/DX = -0.0025 ! ! D6 D(2,3,4,5) -179.0033 -DE/DX = 0.0006 ! ! D7 D(2,3,4,13) 0.6252 -DE/DX = 0.0006 ! ! D8 D(8,3,4,5) 1.4204 -DE/DX = -0.0005 ! ! D9 D(8,3,4,13) -178.9511 -DE/DX = -0.0004 ! ! D10 D(2,3,8,7) 179.4268 -DE/DX = -0.0006 ! ! D11 D(2,3,8,9) -0.0711 -DE/DX = -0.0007 ! ! D12 D(4,3,8,7) -1.0306 -DE/DX = 0.0005 ! ! D13 D(4,3,8,9) 179.4715 -DE/DX = 0.0005 ! ! D14 D(3,4,5,6) -0.9758 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.7763 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.4073 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) 0.1593 -DE/DX = 0.0001 ! ! D18 D(4,5,6,7) 0.1417 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.5814 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.3848 -DE/DX = 0.0002 ! ! D21 D(12,5,6,11) -0.3383 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.249 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8077 -DE/DX = -0.0002 ! ! D24 D(11,6,7,8) 179.9722 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0846 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1973 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.6984 -DE/DX = -0.0002 ! ! D28 D(10,7,8,3) -179.7465 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.2454 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04402923 RMS(Int)= 0.01338386 Iteration 2 RMS(Cart)= 0.00153421 RMS(Int)= 0.01333644 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.01333644 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01333644 Iteration 1 RMS(Cart)= 0.01797013 RMS(Int)= 0.00545334 Iteration 2 RMS(Cart)= 0.00734691 RMS(Int)= 0.00607575 Iteration 3 RMS(Cart)= 0.00300128 RMS(Int)= 0.00663230 Iteration 4 RMS(Cart)= 0.00122610 RMS(Int)= 0.00689701 Iteration 5 RMS(Cart)= 0.00050094 RMS(Int)= 0.00701053 Iteration 6 RMS(Cart)= 0.00020467 RMS(Int)= 0.00705775 Iteration 7 RMS(Cart)= 0.00008363 RMS(Int)= 0.00707719 Iteration 8 RMS(Cart)= 0.00003417 RMS(Int)= 0.00708515 Iteration 9 RMS(Cart)= 0.00001396 RMS(Int)= 0.00708841 Iteration 10 RMS(Cart)= 0.00000570 RMS(Int)= 0.00708974 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00709028 Iteration 12 RMS(Cart)= 0.00000095 RMS(Int)= 0.00709050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159459 -0.338947 0.186020 2 8 0 0.393608 0.707150 0.972959 3 6 0 1.410452 0.386881 1.833649 4 6 0 1.642576 1.287636 2.881791 5 6 0 2.690269 1.065484 3.770795 6 6 0 3.512092 -0.057414 3.633120 7 6 0 3.277496 -0.950185 2.588533 8 6 0 2.234289 -0.734870 1.683576 9 1 0 2.072308 -1.433025 0.868986 10 1 0 3.911664 -1.824665 2.466778 11 1 0 4.325723 -0.231360 4.331446 12 1 0 2.860267 1.768743 4.582088 13 1 0 0.991987 2.151632 2.975897 14 1 0 0.504448 -0.629123 -0.640374 15 1 0 -0.378880 -1.224396 0.797191 16 1 0 -1.087419 0.056459 -0.233206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421082 0.000000 3 C 2.388750 1.370158 0.000000 4 C 3.627710 2.353832 1.401372 0.000000 5 C 4.789988 3.637437 2.418878 1.391884 0.000000 6 C 5.044011 4.169648 2.802211 2.422549 1.398301 7 C 4.237727 3.697790 2.417323 2.786899 2.409460 8 C 2.851221 2.443872 1.399842 2.424123 2.793864 9 H 2.577641 2.721983 2.163489 3.411458 3.878777 10 H 4.897270 4.584573 3.398213 3.873940 3.397826 11 H 6.108436 5.255642 3.888447 3.407070 2.161213 12 H 5.734677 4.498578 3.400798 2.145984 1.087047 13 H 3.913084 2.540935 2.143406 1.085639 2.166966 14 H 1.099045 2.097797 2.823808 4.168326 5.206526 15 H 1.098042 2.087702 2.621482 3.839550 4.848251 16 H 1.092340 2.017838 3.258899 4.321096 5.596524 6 7 8 9 10 6 C 0.000000 7 C 1.394001 0.000000 8 C 2.427437 1.397708 0.000000 9 H 3.406717 2.154635 1.084995 0.000000 10 H 2.154806 1.087064 2.148172 2.467702 0.000000 11 H 1.086237 2.157136 3.411573 4.302383 2.487378 12 H 2.158765 3.397192 3.880889 4.965816 4.300297 13 H 3.415077 3.872321 3.397838 4.296036 4.959300 14 H 5.256950 4.268338 2.899013 2.320045 4.763699 15 H 4.954190 4.080830 2.802493 2.461097 4.642909 16 H 6.009737 5.294149 3.915865 3.662958 5.984929 11 12 13 14 15 11 H 0.000000 12 H 2.492147 0.000000 13 H 4.316244 2.493376 0.000000 14 H 6.283259 6.210777 4.587778 0.000000 15 H 5.967442 5.811747 4.245421 1.789193 0.000000 16 H 7.086677 6.457801 4.360277 1.780407 1.790066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0125507 1.5575252 1.2046032 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0590625450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770269394 A.U. after 12 cycles Convg = 0.8688D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000876855 0.000819398 -0.001083590 2 8 -0.002165438 -0.001972540 0.003454595 3 6 0.002249124 0.001280913 -0.003281739 4 6 0.000077441 0.000713162 -0.000222557 5 6 -0.000891003 -0.000178557 -0.000048326 6 6 0.000444866 -0.000283127 -0.000163666 7 6 -0.000125125 0.000088552 0.000418886 8 6 -0.000874808 -0.001105833 0.000523603 9 1 0.000292307 0.000019137 0.000319233 10 1 -0.000020459 0.000008153 -0.000029315 11 1 -0.000027491 0.000007171 -0.000036094 12 1 -0.000036387 0.000036665 -0.000141823 13 1 0.000044562 0.000100500 -0.000017152 14 1 0.000308564 0.000199557 0.000527265 15 1 -0.000239680 0.000296913 -0.000353393 16 1 0.000086671 -0.000030064 0.000134074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454595 RMS 0.000975667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002382231 RMS 0.000553442 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 35 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00562 0.01742 0.01789 0.01861 0.02234 Eigenvalues --- 0.02308 0.02444 0.02613 0.02723 0.02892 Eigenvalues --- 0.09719 0.10434 0.12344 0.12767 0.13776 Eigenvalues --- 0.14148 0.15723 0.15842 0.18636 0.19190 Eigenvalues --- 0.20415 0.20655 0.22056 0.23384 0.26911 Eigenvalues --- 0.31540 0.33329 0.33995 0.34442 0.35143 Eigenvalues --- 0.35207 0.35338 0.35478 0.35916 0.37357 Eigenvalues --- 0.39825 0.42424 0.45390 0.47343 0.48326 Eigenvalues --- 0.499471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-6.05587134D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.01082 0.98918 Iteration 1 RMS(Cart)= 0.07127040 RMS(Int)= 0.01651269 Iteration 2 RMS(Cart)= 0.00477739 RMS(Int)= 0.01618765 Iteration 3 RMS(Cart)= 0.00000971 RMS(Int)= 0.01618765 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01618765 Iteration 1 RMS(Cart)= 0.04748762 RMS(Int)= 0.01444014 Iteration 2 RMS(Cart)= 0.01959301 RMS(Int)= 0.01607642 Iteration 3 RMS(Cart)= 0.00801450 RMS(Int)= 0.01755125 Iteration 4 RMS(Cart)= 0.00327516 RMS(Int)= 0.01825382 Iteration 5 RMS(Cart)= 0.00133848 RMS(Int)= 0.01855532 Iteration 6 RMS(Cart)= 0.00054706 RMS(Int)= 0.01868080 Iteration 7 RMS(Cart)= 0.00022360 RMS(Int)= 0.01873246 Iteration 8 RMS(Cart)= 0.00009140 RMS(Int)= 0.01875363 Iteration 9 RMS(Cart)= 0.00003736 RMS(Int)= 0.01876230 Iteration 10 RMS(Cart)= 0.00001527 RMS(Int)= 0.01876584 Iteration 11 RMS(Cart)= 0.00000624 RMS(Int)= 0.01876729 Iteration 12 RMS(Cart)= 0.00000255 RMS(Int)= 0.01876788 Iteration 13 RMS(Cart)= 0.00000104 RMS(Int)= 0.01876812 Iteration 14 RMS(Cart)= 0.00000043 RMS(Int)= 0.01876822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68546 -0.00093 -0.00095 -0.00007 0.00576 2.69122 R2 2.07689 -0.00027 -0.00111 0.00004 0.00633 2.08322 R3 2.07500 -0.00039 -0.00094 -0.00002 0.00575 2.08075 R4 2.06422 -0.00013 -0.00012 0.00000 0.00068 2.06490 R5 2.58922 -0.00100 0.00001 -0.00001 0.00008 2.58930 R6 2.64821 -0.00007 -0.00060 0.00004 0.00111 2.64931 R7 2.64532 0.00040 -0.00024 -0.00012 -0.00032 2.64500 R8 2.63028 -0.00051 -0.00002 -0.00008 0.00061 2.63089 R9 2.05156 0.00005 -0.00001 -0.00001 0.00012 2.05168 R10 2.64241 0.00033 0.00027 0.00006 0.00047 2.64288 R11 2.05422 -0.00009 -0.00014 -0.00001 0.00092 2.05514 R12 2.63428 -0.00021 0.00021 -0.00006 0.00124 2.63552 R13 2.05269 -0.00004 -0.00011 0.00001 0.00056 2.05325 R14 2.64128 0.00008 -0.00017 0.00005 0.00074 2.64202 R15 2.05425 -0.00001 -0.00001 0.00001 0.00004 2.05429 R16 2.05034 -0.00029 -0.00009 -0.00001 0.00045 2.05079 A1 1.95588 -0.00079 -0.00009 0.00000 0.00048 1.95636 A2 1.94245 0.00046 -0.00027 0.00002 0.00156 1.94400 A3 1.85114 0.00000 0.00034 0.00002 -0.00221 1.84893 A4 1.90321 0.00012 0.00001 -0.00005 0.00016 1.90337 A5 1.89670 0.00039 0.00002 -0.00012 0.00073 1.89743 A6 1.91320 -0.00017 -0.00001 0.00013 -0.00081 1.91239 A7 2.05400 0.00145 0.00031 0.00005 -0.00158 2.05242 A8 2.02920 -0.00165 -0.00029 0.00002 -0.00041 2.02879 A9 2.16124 0.00149 -0.00009 -0.00015 -0.00021 2.16103 A10 2.09183 0.00019 0.00126 0.00016 0.00138 2.09321 A11 2.09417 -0.00014 -0.00083 -0.00008 -0.00058 2.09359 A12 2.06816 0.00011 0.00030 0.00008 0.00042 2.06858 A13 2.12085 0.00002 0.00051 0.00000 0.00016 2.12101 A14 2.10328 0.00020 -0.00004 -0.00003 -0.00056 2.10272 A15 2.08420 -0.00019 0.00004 0.00002 0.00065 2.08484 A16 2.09566 -0.00001 -0.00002 0.00001 -0.00006 2.09560 A17 2.08193 -0.00008 0.00024 0.00006 0.00049 2.08243 A18 2.10079 0.00005 -0.00018 0.00007 -0.00152 2.09928 A19 2.10046 0.00003 -0.00007 -0.00013 0.00071 2.10117 A20 2.10844 0.00008 -0.00011 0.00000 0.00019 2.10864 A21 2.09549 0.00000 0.00011 -0.00003 0.00035 2.09584 A22 2.07924 -0.00008 0.00000 0.00004 -0.00055 2.07869 A23 2.08666 -0.00025 -0.00071 -0.00010 -0.00125 2.08541 A24 2.10396 0.00045 0.00045 -0.00004 0.00031 2.10428 A25 2.09255 -0.00019 0.00023 0.00014 0.00094 2.09349 D1 -1.30923 0.00036 0.00305 -0.00226 -0.00006 -1.30929 D2 0.82713 0.00027 0.00282 -0.00231 0.00163 0.82876 D3 2.90683 0.00032 0.00287 -0.00213 0.00016 2.90698 D4 -2.79253 -0.00166 0.17264 0.00000 0.00000 -2.79253 D5 0.39524 -0.00238 0.11928 -0.00056 -0.02689 0.36835 D6 -3.09764 -0.00060 -0.02616 -0.00049 0.00174 -3.09590 D7 0.04124 -0.00053 -0.02983 -0.00055 0.00658 0.04782 D8 -0.00027 0.00014 0.02496 0.00003 0.02748 0.02721 D9 3.13862 0.00021 -6.19392 -0.00003 0.03231 -3.11225 D10 3.10114 0.00052 0.03007 0.00046 -0.00816 3.09298 D11 -0.03462 0.00047 0.03303 0.00044 -0.00815 -0.04276 D12 0.00729 -0.00019 -0.02512 -0.00012 -0.03594 -0.02866 D13 -3.12847 -0.00024 6.19306 -0.00014 -0.03593 3.11879 D14 -0.00732 0.00003 -0.00969 0.00002 -0.00068 -0.00800 D15 -3.13871 -0.00005 6.20835 0.00008 -0.01746 3.12701 D16 3.13707 -0.00004 -0.00590 0.00008 -0.00567 3.13140 D17 0.00567 -0.00012 -0.00308 0.00015 -0.02244 -0.01678 D18 0.00775 -0.00015 -0.00528 0.00000 -0.01728 -0.00953 D19 -3.13578 -0.00004 0.00153 -0.00005 0.01144 -3.12434 D20 3.13908 -0.00007 -0.00813 -0.00006 -0.00040 3.13868 D21 -0.00445 0.00004 -0.00132 -0.00011 0.02833 0.02387 D22 -0.00062 0.00011 0.00503 -0.00009 0.00858 0.00796 D23 3.13637 0.00012 -6.20666 0.00003 0.02066 -3.12616 D24 -3.14027 0.00000 6.21343 -0.00003 -0.02018 3.12273 D25 -0.00329 0.00001 0.00174 0.00009 -0.00809 -0.01138 D26 -0.00687 0.00007 0.01017 0.00014 0.01799 0.01112 D27 3.12893 0.00012 0.00723 0.00017 0.01797 -3.13628 D28 3.13929 0.00005 -6.20852 0.00003 0.00602 -3.13788 D29 -0.00810 0.00010 0.00374 0.00005 0.00600 -0.00210 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.051672 0.001800 NO RMS Displacement 0.013243 0.001200 NO Predicted change in Energy=-4.264678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153149 -0.337014 0.180091 2 8 0 0.393243 0.710924 0.974719 3 6 0 1.413192 0.391530 1.832122 4 6 0 1.639848 1.287058 2.886702 5 6 0 2.691552 1.066683 3.771911 6 6 0 3.521354 -0.049311 3.623815 7 6 0 3.278180 -0.948039 2.585436 8 6 0 2.224493 -0.740182 1.690328 9 1 0 2.044964 -1.451200 0.890357 10 1 0 3.906506 -1.827259 2.467403 11 1 0 4.331306 -0.226809 4.325970 12 1 0 2.868355 1.773912 4.578939 13 1 0 0.979577 2.142541 2.991313 14 1 0 0.514119 -0.617977 -0.651226 15 1 0 -0.367708 -1.230610 0.786584 16 1 0 -1.084411 0.055753 -0.235215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424132 0.000000 3 C 2.390273 1.370200 0.000000 4 C 3.630178 2.354068 1.401957 0.000000 5 C 4.792063 3.637730 2.419261 1.392208 0.000000 6 C 5.044202 4.169022 2.801581 2.422660 1.398552 7 C 4.234744 3.697220 2.416632 2.787571 2.410593 8 C 2.845443 2.443621 1.399674 2.425453 2.795692 9 H 2.564681 2.722146 2.163726 3.412853 3.880872 10 H 4.892180 4.584048 3.397532 3.874599 3.398934 11 H 6.108256 5.255337 3.888060 3.406939 2.160762 12 H 5.738934 4.499614 3.401983 2.147073 1.087532 13 H 3.915895 2.541647 2.144245 1.085704 2.167410 14 H 1.102394 2.103398 2.827446 4.172931 5.209936 15 H 1.101083 2.093799 2.626041 3.844403 4.852712 16 H 1.092701 2.019072 3.259547 4.322507 5.597941 6 7 8 9 10 6 C 0.000000 7 C 1.394659 0.000000 8 C 2.428481 1.398098 0.000000 9 H 3.408344 2.155756 1.085233 0.000000 10 H 2.155627 1.087084 2.148196 2.468569 0.000000 11 H 1.086531 2.158403 3.413036 4.304640 2.489210 12 H 2.159355 3.398681 3.883207 4.968396 4.301718 13 H 3.415393 3.872983 3.398892 4.296980 4.959910 14 H 5.257643 4.269070 2.902273 2.326849 4.764084 15 H 4.956829 4.075318 2.788688 2.424957 4.631419 16 H 6.009677 5.291113 3.910253 3.651138 5.979894 11 12 13 14 15 11 H 0.000000 12 H 2.491406 0.000000 13 H 4.316158 2.494780 0.000000 14 H 6.284617 6.214353 4.594040 0.000000 15 H 5.967881 5.820758 4.249019 1.794501 0.000000 16 H 7.086201 6.461619 4.361791 1.783893 1.792336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0079697 1.5580673 1.2041951 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9568453929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770224585 A.U. after 11 cycles Convg = 0.5782D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001645869 0.000487587 -0.000897437 2 8 -0.002609631 -0.003726732 0.002280804 3 6 0.000089238 0.000022217 -0.001531528 4 6 0.000777752 0.000743165 -0.000649444 5 6 -0.000088205 0.000622205 -0.001127673 6 6 -0.000492751 -0.001252926 0.000571943 7 6 -0.000760516 -0.000075846 0.001162434 8 6 0.000446372 -0.000259991 0.000023222 9 1 0.000904222 0.000520796 0.000110003 10 1 0.000064537 0.000091624 -0.000015776 11 1 0.000382055 0.000345432 -0.000728778 12 1 -0.000582632 -0.000574404 0.000048199 13 1 0.000443463 0.000367599 -0.000429917 14 1 -0.000852865 0.000815765 0.002305982 15 1 0.000239486 0.002052160 -0.001277939 16 1 0.000393607 -0.000178650 0.000155904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726732 RMS 0.001075453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003052183 RMS 0.000855176 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 35 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.48D-05 DEPred=-4.26D-05 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.58D-02 DXMaxT set to 1.55D-01 ITU= -1 0 Eigenvalues --- 0.00556 0.01739 0.01780 0.01848 0.02230 Eigenvalues --- 0.02309 0.02515 0.02631 0.02746 0.02894 Eigenvalues --- 0.09714 0.10437 0.12343 0.12766 0.13778 Eigenvalues --- 0.14124 0.15722 0.15840 0.18652 0.19178 Eigenvalues --- 0.20425 0.20657 0.22059 0.23394 0.26914 Eigenvalues --- 0.31529 0.33350 0.34046 0.34438 0.35143 Eigenvalues --- 0.35207 0.35338 0.35479 0.35929 0.37306 Eigenvalues --- 0.39799 0.42428 0.45380 0.47355 0.48349 Eigenvalues --- 0.499331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.08589128D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32171 0.67829 Iteration 1 RMS(Cart)= 0.02164919 RMS(Int)= 0.00032722 Iteration 2 RMS(Cart)= 0.00040430 RMS(Int)= 0.00003473 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003473 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69122 -0.00305 -0.00391 -0.00574 -0.00965 2.68157 R2 2.08322 -0.00247 -0.00429 -0.00306 -0.00735 2.07587 R3 2.08075 -0.00242 -0.00390 -0.00212 -0.00602 2.07473 R4 2.06490 -0.00046 -0.00046 -0.00090 -0.00136 2.06354 R5 2.58930 -0.00085 -0.00005 -0.00348 -0.00353 2.58577 R6 2.64931 -0.00056 -0.00075 0.00106 0.00033 2.64964 R7 2.64500 0.00058 0.00021 -0.00023 0.00001 2.64501 R8 2.63089 -0.00084 -0.00041 -0.00215 -0.00256 2.62833 R9 2.05168 -0.00002 -0.00008 -0.00005 -0.00013 2.05155 R10 2.64288 0.00013 -0.00032 0.00132 0.00097 2.64385 R11 2.05514 -0.00043 -0.00062 -0.00044 -0.00107 2.05407 R12 2.63552 -0.00096 -0.00084 -0.00174 -0.00260 2.63292 R13 2.05325 -0.00024 -0.00038 -0.00039 -0.00077 2.05248 R14 2.64202 -0.00020 -0.00050 0.00104 0.00054 2.64256 R15 2.05429 -0.00003 -0.00003 -0.00004 -0.00006 2.05423 R16 2.05079 -0.00057 -0.00031 -0.00118 -0.00149 2.04930 A1 1.95636 -0.00106 -0.00032 -0.00154 -0.00187 1.95449 A2 1.94400 0.00011 -0.00106 0.00132 0.00026 1.94427 A3 1.84893 0.00026 0.00150 -0.00041 0.00109 1.85002 A4 1.90337 0.00026 -0.00011 -0.00008 -0.00019 1.90318 A5 1.89743 0.00048 -0.00050 0.00232 0.00182 1.89925 A6 1.91239 -0.00003 0.00055 -0.00160 -0.00105 1.91134 A7 2.05242 0.00220 0.00107 0.00712 0.00819 2.06061 A8 2.02879 -0.00185 0.00028 -0.00736 -0.00716 2.02163 A9 2.16103 0.00207 0.00015 0.00821 0.00827 2.16930 A10 2.09321 -0.00022 -0.00094 -0.00010 -0.00098 2.09223 A11 2.09359 -0.00002 0.00039 0.00004 0.00050 2.09409 A12 2.06858 0.00000 -0.00028 -0.00072 -0.00105 2.06753 A13 2.12101 0.00001 -0.00011 0.00069 0.00054 2.12156 A14 2.10272 0.00037 0.00038 0.00070 0.00110 2.10382 A15 2.08484 -0.00031 -0.00044 -0.00054 -0.00100 2.08384 A16 2.09560 -0.00006 0.00004 -0.00013 -0.00011 2.09549 A17 2.08243 -0.00018 -0.00034 -0.00122 -0.00153 2.08090 A18 2.09928 0.00027 0.00103 0.00037 0.00141 2.10068 A19 2.10117 -0.00008 -0.00048 0.00089 0.00042 2.10159 A20 2.10864 0.00007 -0.00013 0.00148 0.00139 2.11003 A21 2.09584 -0.00008 -0.00024 0.00007 -0.00018 2.09566 A22 2.07869 0.00001 0.00038 -0.00155 -0.00119 2.07750 A23 2.08541 -0.00001 0.00085 -0.00117 -0.00024 2.08517 A24 2.10428 0.00046 -0.00021 0.00406 0.00381 2.10808 A25 2.09349 -0.00045 -0.00064 -0.00290 -0.00357 2.08991 D1 -1.30929 0.00061 0.00004 0.06902 0.06906 -1.24023 D2 0.82876 0.00026 -0.00110 0.06877 0.06766 0.89642 D3 2.90698 0.00044 -0.00011 0.06731 0.06720 2.97419 D4 -2.79253 -0.00190 0.00000 0.00000 0.00000 -2.79253 D5 0.36835 -0.00178 0.01824 -0.04505 -0.02684 0.34151 D6 -3.09590 -0.00045 -0.00118 -0.03269 -0.03376 -3.12966 D7 0.04782 -0.00044 -0.00446 -0.03557 -0.03993 0.00789 D8 0.02721 -0.00054 -0.01864 0.01059 -0.00808 0.01913 D9 -3.11225 -0.00052 -0.02192 0.00772 -0.01424 -3.12650 D10 3.09298 0.00060 0.00553 0.03598 0.04160 3.13458 D11 -0.04276 0.00047 0.00553 0.03686 0.04246 -0.00030 D12 -0.02866 0.00074 0.02438 -0.01057 0.01380 -0.01485 D13 3.11879 0.00061 0.02437 -0.00969 0.01466 3.13345 D14 -0.00800 0.00003 0.00046 -0.00457 -0.00409 -0.01209 D15 3.12701 0.00032 0.01184 0.00000 0.01184 3.13885 D16 3.13140 0.00001 0.00385 -0.00161 0.00227 3.13367 D17 -0.01678 0.00031 0.01522 0.00296 0.01820 0.00143 D18 -0.00953 0.00027 0.01172 -0.00138 0.01033 0.00080 D19 -3.12434 -0.00028 -0.00776 -0.00320 -0.01096 -3.13530 D20 3.13868 -0.00002 0.00027 -0.00598 -0.00570 3.13298 D21 0.02387 -0.00058 -0.01921 -0.00779 -0.02699 -0.00312 D22 0.00796 -0.00007 -0.00582 0.00134 -0.00449 0.00347 D23 -3.12616 -0.00041 -0.01402 0.00175 -0.01226 -3.13841 D24 3.12273 0.00049 0.01369 0.00315 0.01683 3.13956 D25 -0.01138 0.00015 0.00549 0.00356 0.00906 -0.00232 D26 0.01112 -0.00043 -0.01220 0.00464 -0.00753 0.00359 D27 -3.13628 -0.00030 -0.01219 0.00379 -0.00836 3.13854 D28 -3.13788 -0.00010 -0.00408 0.00424 0.00016 -3.13772 D29 -0.00210 0.00003 -0.00407 0.00339 -0.00067 -0.00276 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.093354 0.001800 NO RMS Displacement 0.021759 0.001200 NO Predicted change in Energy=-2.127368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164752 -0.338234 0.190835 2 8 0 0.381395 0.700346 0.988775 3 6 0 1.422489 0.392536 1.821665 4 6 0 1.643698 1.286286 2.879137 5 6 0 2.688553 1.064184 3.769877 6 6 0 3.516492 -0.054861 3.629733 7 6 0 3.283634 -0.946832 2.585030 8 6 0 2.240287 -0.734327 1.678530 9 1 0 2.077634 -1.439143 0.870571 10 1 0 3.916636 -1.822381 2.465021 11 1 0 4.327965 -0.228573 4.330449 12 1 0 2.852967 1.764549 4.584713 13 1 0 0.986782 2.145090 2.976709 14 1 0 0.518746 -0.641159 -0.614011 15 1 0 -0.417109 -1.218340 0.796731 16 1 0 -1.073996 0.070858 -0.254516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419025 0.000000 3 C 2.390181 1.368331 0.000000 4 C 3.624435 2.347383 1.402131 0.000000 5 C 4.787240 3.631788 2.418586 1.390851 0.000000 6 C 5.045580 4.168193 2.802520 2.422689 1.399066 7 C 4.241925 3.699219 2.416711 2.786163 2.408770 8 C 2.855580 2.447352 1.399679 2.424923 2.794515 9 H 2.588887 2.732876 2.165373 3.413298 3.878898 10 H 4.902279 4.587089 3.397136 3.873183 3.397514 11 H 6.110068 5.254055 3.888645 3.406815 2.161744 12 H 5.730138 4.491321 3.400459 2.144774 1.086968 13 H 3.905640 2.530941 2.143692 1.085636 2.166448 14 H 1.098503 2.094618 2.796031 4.145195 5.180225 15 H 1.097899 2.087067 2.651326 3.854412 4.867715 16 H 1.091979 2.014991 3.262889 4.322373 5.598143 6 7 8 9 10 6 C 0.000000 7 C 1.393283 0.000000 8 C 2.428490 1.398383 0.000000 9 H 3.405807 2.153179 1.084445 0.000000 10 H 2.154251 1.087051 2.147691 2.463955 0.000000 11 H 1.086125 2.157083 3.412750 4.301189 2.487818 12 H 2.159283 3.396438 3.881450 4.965847 4.300064 13 H 3.415502 3.871554 3.398174 4.297965 4.958498 14 H 5.228727 4.239329 2.868471 2.295842 4.735122 15 H 4.985258 4.119130 2.841407 2.505583 4.682884 16 H 6.014630 5.299779 3.920391 3.671334 5.990546 11 12 13 14 15 11 H 0.000000 12 H 2.492550 0.000000 13 H 4.316294 2.492616 0.000000 14 H 6.255242 6.185689 4.568973 0.000000 15 H 5.998544 5.825790 4.246867 1.788618 0.000000 16 H 7.091738 6.458155 4.357759 1.781301 1.788477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0125221 1.5579215 1.2047133 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1143950881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770429428 A.U. after 11 cycles Convg = 0.7670D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206968 0.000404051 -0.001349176 2 8 -0.001368651 -0.000238389 0.001477007 3 6 -0.001176982 -0.001274664 0.001048355 4 6 0.001260457 0.001033232 -0.001119772 5 6 0.000029133 0.000037005 -0.000017954 6 6 -0.000118165 0.000034375 0.000080016 7 6 0.000012430 -0.000041976 -0.000028469 8 6 -0.000010659 0.000026687 -0.000003564 9 1 -0.000025642 -0.000025916 -0.000048030 10 1 0.000007638 -0.000017461 0.000021797 11 1 0.000050387 -0.000020985 -0.000056588 12 1 -0.000034118 0.000006194 0.000004987 13 1 0.000015196 0.000022019 0.000006832 14 1 0.000028029 0.000046612 -0.000028393 15 1 0.000117345 -0.000005406 0.000038932 16 1 0.000006634 0.000014621 -0.000025980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477007 RMS 0.000570663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002826620 RMS 0.000443084 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 35 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-2.13D-04 R= 9.63D-01 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.6083D-01 4.6594D-01 Trust test= 9.63D-01 RLast= 1.55D-01 DXMaxT set to 2.61D-01 ITU= 1 -1 0 Eigenvalues --- 0.00616 0.01723 0.01776 0.01843 0.02206 Eigenvalues --- 0.02299 0.02455 0.02604 0.02740 0.02884 Eigenvalues --- 0.09717 0.10453 0.12364 0.12770 0.13771 Eigenvalues --- 0.14127 0.15721 0.15843 0.18624 0.19192 Eigenvalues --- 0.20429 0.20671 0.22075 0.23431 0.27173 Eigenvalues --- 0.31540 0.33430 0.34045 0.34471 0.35143 Eigenvalues --- 0.35207 0.35339 0.35478 0.36019 0.37255 Eigenvalues --- 0.39742 0.42430 0.45354 0.47348 0.48405 Eigenvalues --- 0.499321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.11296512D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95396 0.00805 0.03799 Iteration 1 RMS(Cart)= 0.00550450 RMS(Int)= 0.00003123 Iteration 2 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68157 -0.00010 0.00023 -0.00042 -0.00019 2.68138 R2 2.07587 0.00002 0.00010 -0.00004 0.00005 2.07592 R3 2.07473 0.00000 0.00006 -0.00028 -0.00022 2.07450 R4 2.06354 0.00001 0.00004 0.00000 0.00004 2.06358 R5 2.58577 -0.00001 0.00016 -0.00021 -0.00005 2.58573 R6 2.64964 0.00003 -0.00006 0.00003 -0.00003 2.64961 R7 2.64501 -0.00002 0.00001 0.00011 0.00012 2.64512 R8 2.62833 -0.00002 0.00009 -0.00011 -0.00002 2.62831 R9 2.05155 0.00001 0.00000 0.00003 0.00003 2.05158 R10 2.64385 0.00002 -0.00006 0.00007 0.00000 2.64386 R11 2.05407 0.00000 0.00001 -0.00003 -0.00001 2.05406 R12 2.63292 0.00003 0.00007 0.00001 0.00008 2.63300 R13 2.05248 0.00000 0.00001 -0.00001 0.00001 2.05249 R14 2.64256 -0.00002 -0.00005 -0.00005 -0.00010 2.64246 R15 2.05423 0.00002 0.00000 0.00005 0.00005 2.05428 R16 2.04930 0.00006 0.00005 0.00009 0.00014 2.04944 A1 1.95449 -0.00007 0.00007 -0.00101 -0.00094 1.95356 A2 1.94427 -0.00008 -0.00007 -0.00025 -0.00032 1.94395 A3 1.85002 0.00004 0.00003 0.00049 0.00053 1.85055 A4 1.90318 0.00003 0.00000 -0.00011 -0.00011 1.90307 A5 1.89925 0.00000 -0.00011 0.00017 0.00006 1.89931 A6 1.91134 0.00010 0.00008 0.00077 0.00085 1.91219 A7 2.06061 -0.00027 -0.00032 -0.00063 -0.00094 2.05967 A8 2.02163 0.00017 0.00035 0.00037 0.00074 2.02236 A9 2.16930 -0.00020 -0.00037 -0.00055 -0.00091 2.16839 A10 2.09223 0.00004 -0.00001 0.00016 0.00017 2.09240 A11 2.09409 -0.00002 0.00000 -0.00016 -0.00016 2.09393 A12 2.06753 0.00003 0.00003 0.00029 0.00032 2.06785 A13 2.12156 -0.00002 -0.00003 -0.00013 -0.00016 2.12139 A14 2.10382 -0.00002 -0.00003 0.00002 -0.00001 2.10381 A15 2.08384 -0.00001 0.00002 -0.00021 -0.00019 2.08365 A16 2.09549 0.00004 0.00001 0.00018 0.00019 2.09568 A17 2.08090 0.00004 0.00005 0.00015 0.00020 2.08110 A18 2.10068 0.00005 -0.00001 0.00041 0.00040 2.10108 A19 2.10159 -0.00008 -0.00005 -0.00054 -0.00059 2.10100 A20 2.11003 -0.00003 -0.00007 -0.00013 -0.00020 2.10982 A21 2.09566 0.00000 0.00000 -0.00008 -0.00008 2.09557 A22 2.07750 0.00003 0.00008 0.00021 0.00029 2.07779 A23 2.08517 0.00000 0.00006 -0.00003 0.00002 2.08519 A24 2.10808 -0.00002 -0.00019 -0.00026 -0.00044 2.10764 A25 2.08991 0.00003 0.00013 0.00029 0.00042 2.09034 D1 -1.24023 -0.00006 -0.00318 -0.00940 -0.01258 -1.25281 D2 0.89642 -0.00013 -0.00318 -0.01045 -0.01363 0.88279 D3 2.97419 -0.00003 -0.00310 -0.00936 -0.01246 2.96173 D4 -2.79253 -0.00283 0.00000 0.00000 0.00000 -2.79253 D5 0.34151 -0.00198 0.00226 -0.00308 -0.00082 0.34069 D6 -3.12966 0.00041 0.00149 -0.00298 -0.00150 -3.13116 D7 0.00789 0.00046 0.00159 -0.00322 -0.00164 0.00625 D8 0.01913 -0.00040 -0.00067 -0.00005 -0.00072 0.01841 D9 -3.12650 -0.00034 -0.00057 -0.00029 -0.00086 -3.12736 D10 3.13458 -0.00047 -0.00161 0.00356 0.00194 3.13652 D11 -0.00030 -0.00053 -0.00165 0.00354 0.00188 0.00158 D12 -0.01485 0.00041 0.00073 0.00037 0.00110 -0.01376 D13 3.13345 0.00036 0.00069 0.00035 0.00104 3.13449 D14 -0.01209 0.00015 0.00021 -0.00048 -0.00027 -0.01236 D15 3.13885 0.00011 0.00012 0.00050 0.00062 3.13947 D16 3.13367 0.00009 0.00011 -0.00024 -0.00013 3.13354 D17 0.00143 0.00005 0.00001 0.00075 0.00076 0.00219 D18 0.00080 0.00010 0.00018 0.00069 0.00087 0.00167 D19 -3.13530 -0.00004 0.00007 -0.00106 -0.00099 -3.13629 D20 3.13298 0.00013 0.00028 -0.00031 -0.00003 3.13295 D21 -0.00312 -0.00001 0.00017 -0.00206 -0.00189 -0.00501 D22 0.00347 -0.00008 -0.00012 -0.00037 -0.00048 0.00298 D23 -3.13841 -0.00014 -0.00022 -0.00039 -0.00061 -3.13903 D24 3.13956 0.00005 -0.00001 0.00139 0.00138 3.14095 D25 -0.00232 0.00000 -0.00011 0.00137 0.00126 -0.00106 D26 0.00359 -0.00017 -0.00034 -0.00016 -0.00050 0.00309 D27 3.13854 -0.00011 -0.00030 -0.00014 -0.00044 3.13810 D28 -3.13772 -0.00011 -0.00024 -0.00014 -0.00037 -3.13809 D29 -0.00276 -0.00006 -0.00020 -0.00012 -0.00032 -0.00308 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.027750 0.001800 NO RMS Displacement 0.005505 0.001200 NO Predicted change in Energy=-2.116421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163325 -0.338710 0.191027 2 8 0 0.381853 0.701276 0.987619 3 6 0 1.422773 0.394079 1.820914 4 6 0 1.644672 1.288099 2.877992 5 6 0 2.688562 1.064649 3.769511 6 6 0 3.514447 -0.056075 3.630646 7 6 0 3.281365 -0.947963 2.585866 8 6 0 2.239294 -0.733858 1.678359 9 1 0 2.076170 -1.438072 0.869870 10 1 0 3.913306 -1.824432 2.466746 11 1 0 4.325858 -0.230713 4.331211 12 1 0 2.853145 1.764937 4.584370 13 1 0 0.989338 2.148220 2.974771 14 1 0 0.516020 -0.632961 -0.620562 15 1 0 -0.402424 -1.222891 0.796153 16 1 0 -1.079633 0.064417 -0.245242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418925 0.000000 3 C 2.389397 1.368307 0.000000 4 C 3.624243 2.347889 1.402115 0.000000 5 C 4.786253 3.632061 2.418453 1.390842 0.000000 6 C 5.043498 4.168011 2.802297 2.422674 1.399068 7 C 4.239378 3.698858 2.416732 2.786409 2.408950 8 C 2.853222 2.446797 1.399739 2.425078 2.794527 9 H 2.585491 2.731553 2.165223 3.413320 3.878988 10 H 4.899509 4.586739 3.397300 3.873457 3.397644 11 H 6.107827 5.253892 3.888426 3.406962 2.161991 12 H 5.729387 4.491690 3.400280 2.144646 1.086962 13 H 3.906748 2.532086 2.143889 1.085650 2.166356 14 H 1.098531 2.093904 2.799610 4.147796 5.184068 15 H 1.097781 2.086665 2.645010 3.850939 4.860853 16 H 1.091999 2.015310 3.261857 4.321322 5.596248 6 7 8 9 10 6 C 0.000000 7 C 1.393326 0.000000 8 C 2.428339 1.398328 0.000000 9 H 3.405942 2.153449 1.084519 0.000000 10 H 2.154260 1.087077 2.147841 2.464621 0.000000 11 H 1.086130 2.156767 3.412408 4.301127 2.487242 12 H 2.159397 3.396648 3.881454 4.965930 4.300214 13 H 3.415445 3.871819 3.398447 4.298057 4.958794 14 H 5.234131 4.245885 2.874873 2.302968 4.742639 15 H 4.973700 4.104749 2.827741 2.489009 4.666718 16 H 6.011871 5.297017 3.918260 3.668793 5.987660 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 4.316435 2.492286 0.000000 14 H 6.260729 6.188973 4.570056 0.000000 15 H 5.986460 5.820347 4.248267 1.788474 0.000000 16 H 7.088749 6.456288 4.357907 1.781379 1.788932 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0106661 1.5587705 1.2051513 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1417855041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770431053 A.U. after 9 cycles Convg = 0.5980D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275592 0.000426685 -0.001465201 2 8 -0.001366766 -0.000131065 0.001634964 3 6 -0.001152504 -0.001334801 0.000987669 4 6 0.001239583 0.001047030 -0.001161028 5 6 0.000007673 -0.000014677 0.000021927 6 6 -0.000001665 0.000031566 0.000004511 7 6 0.000021363 0.000000313 -0.000008672 8 6 -0.000030965 0.000023521 -0.000008751 9 1 0.000018353 -0.000009780 0.000008457 10 1 -0.000004557 0.000001953 0.000007547 11 1 -0.000002058 -0.000003887 0.000008804 12 1 0.000004733 0.000012075 -0.000004552 13 1 -0.000007149 -0.000007469 0.000003073 14 1 0.000017496 -0.000025327 -0.000036489 15 1 -0.000024500 -0.000022130 0.000017113 16 1 0.000005371 0.000005993 -0.000009371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634964 RMS 0.000587887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002772603 RMS 0.000431275 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 35 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-06 DEPred=-2.12D-06 R= 7.68D-01 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 4.3866D-01 6.9225D-02 Trust test= 7.68D-01 RLast= 2.31D-02 DXMaxT set to 2.61D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00704 0.01743 0.01793 0.01840 0.02233 Eigenvalues --- 0.02316 0.02519 0.02666 0.02741 0.02896 Eigenvalues --- 0.09751 0.10429 0.12352 0.12775 0.13700 Eigenvalues --- 0.14149 0.15717 0.15845 0.18668 0.19255 Eigenvalues --- 0.20438 0.20702 0.22057 0.23459 0.27126 Eigenvalues --- 0.31576 0.33292 0.34047 0.34454 0.35143 Eigenvalues --- 0.35207 0.35337 0.35478 0.35936 0.37388 Eigenvalues --- 0.40034 0.42441 0.45617 0.47384 0.48336 Eigenvalues --- 0.500701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.68215419D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76605 0.22085 0.00379 0.00931 Iteration 1 RMS(Cart)= 0.00120030 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68138 0.00006 0.00012 0.00001 0.00013 2.68151 R2 2.07592 0.00004 0.00002 0.00007 0.00010 2.07602 R3 2.07450 0.00003 0.00008 0.00003 0.00011 2.07461 R4 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R5 2.58573 0.00005 0.00006 0.00005 0.00011 2.58583 R6 2.64961 0.00001 -0.00001 0.00001 0.00001 2.64962 R7 2.64512 -0.00001 -0.00002 0.00000 -0.00003 2.64510 R8 2.62831 0.00002 0.00003 0.00001 0.00004 2.62835 R9 2.05158 0.00000 -0.00001 0.00000 -0.00001 2.05158 R10 2.64386 -0.00002 -0.00002 -0.00003 -0.00004 2.64381 R11 2.05406 0.00000 0.00001 0.00000 0.00001 2.05407 R12 2.63300 0.00001 0.00000 0.00002 0.00003 2.63303 R13 2.05249 0.00001 0.00000 0.00001 0.00001 2.05250 R14 2.64246 0.00002 0.00001 0.00001 0.00002 2.64248 R15 2.05428 0.00000 -0.00001 0.00000 -0.00001 2.05427 R16 2.04944 0.00000 -0.00002 0.00002 0.00000 2.04944 A1 1.95356 0.00003 0.00024 -0.00003 0.00021 1.95376 A2 1.94395 0.00001 0.00006 -0.00005 0.00000 1.94395 A3 1.85055 -0.00002 -0.00012 -0.00005 -0.00017 1.85038 A4 1.90307 0.00000 0.00003 0.00005 0.00008 1.90315 A5 1.89931 -0.00001 -0.00004 -0.00004 -0.00009 1.89923 A6 1.91219 -0.00001 -0.00018 0.00013 -0.00005 1.91214 A7 2.05967 0.00006 0.00013 0.00001 0.00014 2.05981 A8 2.02236 0.00000 -0.00007 0.00005 -0.00002 2.02235 A9 2.16839 0.00002 0.00011 -0.00003 0.00008 2.16848 A10 2.09240 -0.00001 -0.00004 -0.00003 -0.00006 2.09234 A11 2.09393 0.00002 0.00004 0.00005 0.00008 2.09401 A12 2.06785 -0.00001 -0.00007 0.00002 -0.00004 2.06781 A13 2.12139 -0.00001 0.00003 -0.00007 -0.00004 2.12135 A14 2.10381 -0.00001 -0.00001 -0.00003 -0.00004 2.10377 A15 2.08365 0.00000 0.00005 -0.00003 0.00002 2.08367 A16 2.09568 0.00000 -0.00004 0.00007 0.00002 2.09570 A17 2.08110 0.00000 -0.00003 0.00001 -0.00002 2.08107 A18 2.10108 0.00001 -0.00010 0.00013 0.00003 2.10111 A19 2.10100 0.00000 0.00013 -0.00013 -0.00001 2.10099 A20 2.10982 0.00001 0.00003 0.00001 0.00004 2.10986 A21 2.09557 0.00000 0.00002 -0.00003 -0.00001 2.09556 A22 2.07779 0.00000 -0.00005 0.00002 -0.00003 2.07776 A23 2.08519 0.00000 0.00001 -0.00001 0.00000 2.08519 A24 2.10764 0.00002 0.00005 0.00010 0.00015 2.10779 A25 2.09034 -0.00002 -0.00006 -0.00009 -0.00015 2.09019 D1 -1.25281 0.00001 0.00204 0.00016 0.00220 -1.25061 D2 0.88279 0.00003 0.00229 0.00016 0.00245 0.88524 D3 2.96173 0.00002 0.00203 0.00026 0.00229 2.96402 D4 -2.79253 -0.00277 0.00000 0.00000 0.00000 -2.79253 D5 0.34069 -0.00189 0.00079 -0.00002 0.00077 0.34146 D6 -3.13116 0.00044 0.00078 0.00000 0.00078 -3.13039 D7 0.00625 0.00050 0.00085 0.00007 0.00091 0.00716 D8 0.01841 -0.00040 0.00002 0.00002 0.00004 0.01845 D9 -3.12736 -0.00034 0.00009 0.00009 0.00017 -3.12718 D10 3.13652 -0.00051 -0.00092 -0.00004 -0.00097 3.13555 D11 0.00158 -0.00055 -0.00092 0.00010 -0.00082 0.00076 D12 -0.01376 0.00040 -0.00010 -0.00007 -0.00017 -0.01393 D13 3.13449 0.00036 -0.00010 0.00008 -0.00002 3.13447 D14 -0.01236 0.00016 0.00012 0.00002 0.00014 -0.01222 D15 3.13947 0.00011 -0.00014 -0.00005 -0.00019 3.13929 D16 3.13354 0.00009 0.00005 -0.00005 0.00001 3.13355 D17 0.00219 0.00004 -0.00021 -0.00012 -0.00033 0.00186 D18 0.00167 0.00008 -0.00018 -0.00002 -0.00020 0.00147 D19 -3.13629 -0.00002 0.00027 -0.00023 0.00003 -3.13626 D20 3.13295 0.00013 0.00009 0.00005 0.00014 3.13309 D21 -0.00501 0.00003 0.00053 -0.00016 0.00037 -0.00465 D22 0.00298 -0.00008 0.00009 -0.00003 0.00006 0.00305 D23 -3.13903 -0.00014 0.00011 0.00005 0.00016 -3.13887 D24 3.14095 0.00003 -0.00036 0.00019 -0.00017 3.14078 D25 -0.00106 -0.00003 -0.00034 0.00027 -0.00007 -0.00113 D26 0.00309 -0.00016 0.00005 0.00007 0.00012 0.00321 D27 3.13810 -0.00012 0.00005 -0.00007 -0.00003 3.13807 D28 -3.13809 -0.00011 0.00003 -0.00001 0.00002 -3.13807 D29 -0.00308 -0.00007 0.00003 -0.00015 -0.00012 -0.00320 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005784 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.415985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163600 -0.338627 0.190873 2 8 0 0.381848 0.701152 0.987673 3 6 0 1.422523 0.393666 1.821259 4 6 0 1.644414 1.287672 2.878355 5 6 0 2.688581 1.064559 3.769666 6 6 0 3.514895 -0.055778 3.630458 7 6 0 3.281801 -0.947714 2.585701 8 6 0 2.239354 -0.734004 1.678513 9 1 0 2.076403 -1.438338 0.870095 10 1 0 3.913982 -1.823979 2.466396 11 1 0 4.326512 -0.230231 4.330840 12 1 0 2.853210 1.764970 4.584418 13 1 0 0.988745 2.147504 2.975401 14 1 0 0.516618 -0.634793 -0.619357 15 1 0 -0.405485 -1.221895 0.796330 16 1 0 -1.078379 0.065836 -0.247371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418994 0.000000 3 C 2.389602 1.368363 0.000000 4 C 3.624407 2.347926 1.402117 0.000000 5 C 4.786609 3.632157 2.418530 1.390863 0.000000 6 C 5.044014 4.168121 2.802359 2.422646 1.399045 7 C 4.239927 3.698943 2.416730 2.786330 2.408926 8 C 2.853697 2.446888 1.399725 2.425025 2.794558 9 H 2.586179 2.731804 2.165296 3.413334 3.879016 10 H 4.900097 4.586816 3.397281 3.873374 3.397613 11 H 6.108370 5.254009 3.888495 3.406963 2.161993 12 H 5.729703 4.491760 3.400351 2.144680 1.086968 13 H 3.906705 2.532059 2.143864 1.085647 2.166349 14 H 1.098582 2.094148 2.799107 4.147503 5.183507 15 H 1.097839 2.086772 2.646154 3.851602 4.862288 16 H 1.092002 2.015248 3.262087 4.321649 5.596787 6 7 8 9 10 6 C 0.000000 7 C 1.393341 0.000000 8 C 2.428391 1.398341 0.000000 9 H 3.405926 2.153369 1.084518 0.000000 10 H 2.154262 1.087073 2.147833 2.464466 0.000000 11 H 1.086136 2.156783 3.412456 4.301077 2.487241 12 H 2.159396 3.396648 3.881491 4.965964 4.300211 13 H 3.415403 3.871737 3.398386 4.298089 4.958707 14 H 5.233149 4.244591 2.873651 2.301539 4.741110 15 H 4.976092 4.107688 2.830452 2.492400 4.670056 16 H 6.012529 5.297617 3.918689 3.669321 5.988289 11 12 13 14 15 11 H 0.000000 12 H 2.493140 0.000000 13 H 4.316425 2.492287 0.000000 14 H 6.259666 6.188521 4.570160 0.000000 15 H 5.988986 5.821517 4.247950 1.788612 0.000000 16 H 7.089465 6.456828 4.358051 1.781367 1.788952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0110988 1.5585334 1.2050242 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1320193005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770431193 A.U. after 7 cycles Convg = 0.4185D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283538 0.000426609 -0.001439165 2 8 -0.001362028 -0.000179963 0.001636084 3 6 -0.001134984 -0.001296058 0.000941619 4 6 0.001218114 0.001040968 -0.001140690 5 6 0.000000554 0.000001906 0.000000032 6 6 -0.000004581 0.000005857 0.000005348 7 6 0.000004648 -0.000001192 0.000004362 8 6 -0.000012216 0.000004926 -0.000002319 9 1 0.000004048 -0.000003819 0.000002713 10 1 -0.000001745 0.000000656 0.000006163 11 1 -0.000000613 0.000001232 0.000001459 12 1 -0.000004028 0.000004443 -0.000002567 13 1 -0.000001040 0.000001744 -0.000003860 14 1 0.000003599 -0.000003889 -0.000002228 15 1 0.000003102 -0.000000908 -0.000001687 16 1 0.000003631 -0.000002513 -0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636084 RMS 0.000580744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002772130 RMS 0.000430859 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 35 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-07 DEPred=-1.42D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.52D-03 DXMaxT set to 2.61D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00702 0.01747 0.01792 0.01839 0.02234 Eigenvalues --- 0.02315 0.02529 0.02692 0.02739 0.02903 Eigenvalues --- 0.09752 0.10428 0.12354 0.12767 0.13600 Eigenvalues --- 0.14066 0.15705 0.15845 0.18699 0.19243 Eigenvalues --- 0.20437 0.20700 0.22057 0.23445 0.27165 Eigenvalues --- 0.31647 0.33217 0.34057 0.34463 0.35144 Eigenvalues --- 0.35207 0.35335 0.35478 0.35938 0.37423 Eigenvalues --- 0.40008 0.42427 0.45667 0.47304 0.48321 Eigenvalues --- 0.503351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.11326749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11749 -0.08452 -0.03110 -0.00029 -0.00158 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 R2 2.07602 0.00000 0.00001 0.00000 0.00001 2.07602 R3 2.07461 0.00000 0.00000 -0.00001 -0.00001 2.07461 R4 2.06358 0.00000 0.00000 0.00000 0.00000 2.06359 R5 2.58583 0.00000 0.00000 -0.00001 -0.00001 2.58583 R6 2.64962 0.00000 0.00000 -0.00001 0.00000 2.64961 R7 2.64510 -0.00001 0.00000 -0.00001 -0.00001 2.64508 R8 2.62835 0.00000 0.00000 0.00000 0.00000 2.62835 R9 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R10 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63303 0.00000 0.00000 0.00000 0.00000 2.63304 R13 2.05250 0.00000 0.00000 0.00000 0.00000 2.05250 R14 2.64248 0.00000 0.00000 0.00001 0.00001 2.64249 R15 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R16 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 A1 1.95376 0.00000 -0.00001 0.00000 -0.00001 1.95376 A2 1.94395 0.00000 -0.00001 0.00001 0.00001 1.94395 A3 1.85038 0.00000 0.00000 0.00000 0.00000 1.85038 A4 1.90315 0.00000 0.00001 -0.00001 0.00000 1.90315 A5 1.89923 0.00000 0.00000 -0.00002 -0.00002 1.89921 A6 1.91214 0.00000 0.00002 0.00000 0.00002 1.91216 A7 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05979 A8 2.02235 0.00000 0.00001 0.00000 0.00001 2.02236 A9 2.16848 0.00000 0.00000 -0.00001 -0.00001 2.16846 A10 2.09234 0.00001 0.00000 0.00000 0.00000 2.09234 A11 2.09401 0.00000 0.00000 0.00000 0.00001 2.09402 A12 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A13 2.12135 0.00000 -0.00001 0.00000 -0.00001 2.12135 A14 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A15 2.08367 0.00000 -0.00001 -0.00001 -0.00001 2.08366 A16 2.09570 0.00000 0.00001 0.00001 0.00001 2.09572 A17 2.08107 0.00000 0.00000 -0.00001 0.00000 2.08107 A18 2.10111 0.00000 0.00002 0.00001 0.00003 2.10114 A19 2.10099 0.00000 -0.00002 -0.00001 -0.00002 2.10097 A20 2.10986 0.00000 0.00000 0.00000 0.00000 2.10987 A21 2.09556 0.00000 0.00000 0.00000 0.00000 2.09556 A22 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A23 2.08519 0.00000 0.00000 0.00000 0.00000 2.08519 A24 2.10779 0.00000 0.00001 0.00002 0.00003 2.10781 A25 2.09019 0.00000 -0.00001 -0.00002 -0.00002 2.09016 D1 -1.25061 0.00000 -0.00003 0.00001 -0.00002 -1.25063 D2 0.88524 0.00000 -0.00003 0.00001 -0.00002 0.88522 D3 2.96402 0.00000 -0.00002 0.00003 0.00001 2.96403 D4 -2.79253 -0.00277 0.00000 0.00000 0.00000 -2.79253 D5 0.34146 -0.00192 -0.00003 -0.00001 -0.00003 0.34143 D6 -3.13039 0.00042 -0.00002 0.00001 -0.00001 -3.13039 D7 0.00716 0.00048 -0.00001 0.00000 -0.00001 0.00715 D8 0.01845 -0.00040 0.00001 0.00001 0.00002 0.01848 D9 -3.12718 -0.00034 0.00002 0.00000 0.00002 -3.12716 D10 3.13555 -0.00049 0.00001 0.00000 0.00001 3.13557 D11 0.00076 -0.00053 0.00003 0.00001 0.00004 0.00080 D12 -0.01393 0.00040 -0.00001 -0.00001 -0.00002 -0.01395 D13 3.13447 0.00036 0.00000 0.00000 0.00000 3.13447 D14 -0.01222 0.00015 0.00000 -0.00002 -0.00002 -0.01223 D15 3.13929 0.00011 -0.00001 0.00000 -0.00001 3.13928 D16 3.13355 0.00009 -0.00001 0.00000 -0.00001 3.13353 D17 0.00186 0.00005 -0.00001 0.00001 -0.00001 0.00186 D18 0.00147 0.00008 0.00000 0.00001 0.00000 0.00148 D19 -3.13626 -0.00002 -0.00003 0.00001 -0.00002 -3.13628 D20 3.13309 0.00013 0.00000 -0.00001 0.00000 3.13308 D21 -0.00465 0.00002 -0.00002 0.00000 -0.00002 -0.00467 D22 0.00305 -0.00008 0.00000 0.00000 0.00000 0.00305 D23 -3.13887 -0.00014 0.00001 0.00001 0.00002 -3.13885 D24 3.14078 0.00003 0.00003 -0.00001 0.00002 3.14080 D25 -0.00113 -0.00003 0.00004 0.00000 0.00004 -0.00109 D26 0.00321 -0.00016 0.00001 0.00000 0.00001 0.00322 D27 3.13807 -0.00012 -0.00001 -0.00001 -0.00001 3.13806 D28 -3.13807 -0.00011 0.00000 -0.00001 -0.00001 -3.13808 D29 -0.00320 -0.00006 -0.00002 -0.00002 -0.00003 -0.00324 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.756561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,16) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3684 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,6) 1.399 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3983 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.9424 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3801 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.019 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0424 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.8177 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.5575 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0182 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8718 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.2445 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8822 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.978 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.477 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5446 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5371 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3855 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.075 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2367 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3848 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.3781 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.8862 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0668 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0471 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4725 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.7673 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.759 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -71.6547 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 50.7204 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 169.8256 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -160.0 -DE/DX = -0.0028 ! ! D5 D(1,2,3,8) 19.5645 -DE/DX = -0.0019 ! ! D6 D(2,3,4,5) -179.358 -DE/DX = 0.0004 ! ! D7 D(2,3,4,13) 0.4104 -DE/DX = 0.0005 ! ! D8 D(8,3,4,5) 1.0572 -DE/DX = -0.0004 ! ! D9 D(8,3,4,13) -179.1744 -DE/DX = -0.0003 ! ! D10 D(2,3,8,7) 179.654 -DE/DX = -0.0005 ! ! D11 D(2,3,8,9) 0.0436 -DE/DX = -0.0005 ! ! D12 D(4,3,8,7) -0.7979 -DE/DX = 0.0004 ! ! D13 D(4,3,8,9) 179.5917 -DE/DX = 0.0004 ! ! D14 D(3,4,5,6) -0.7 -DE/DX = 0.0002 ! ! D15 D(3,4,5,12) 179.8678 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.5389 -DE/DX = 0.0001 ! ! D17 D(13,4,5,12) 0.1068 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0843 -DE/DX = 0.0001 ! ! D19 D(4,5,6,11) -179.6944 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.5126 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.2662 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.1747 -DE/DX = -0.0001 ! ! D23 D(5,6,7,10) -179.8438 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.9535 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.065 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1838 -DE/DX = -0.0002 ! ! D27 D(6,7,8,9) 179.7982 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.7979 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.1835 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04369543 RMS(Int)= 0.01338267 Iteration 2 RMS(Cart)= 0.00157179 RMS(Int)= 0.01333452 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.01333452 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01333452 Iteration 1 RMS(Cart)= 0.01785214 RMS(Int)= 0.00545102 Iteration 2 RMS(Cart)= 0.00730115 RMS(Int)= 0.00607311 Iteration 3 RMS(Cart)= 0.00298251 RMS(Int)= 0.00662920 Iteration 4 RMS(Cart)= 0.00121822 RMS(Int)= 0.00689361 Iteration 5 RMS(Cart)= 0.00049759 RMS(Int)= 0.00700696 Iteration 6 RMS(Cart)= 0.00020325 RMS(Int)= 0.00705410 Iteration 7 RMS(Cart)= 0.00008302 RMS(Int)= 0.00707349 Iteration 8 RMS(Cart)= 0.00003391 RMS(Int)= 0.00708144 Iteration 9 RMS(Cart)= 0.00001385 RMS(Int)= 0.00708469 Iteration 10 RMS(Cart)= 0.00000566 RMS(Int)= 0.00708601 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00708656 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00708678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138669 -0.330861 0.158460 2 8 0 0.315616 0.667156 1.059909 3 6 0 1.365426 0.360322 1.882208 4 6 0 1.638325 1.287509 2.898364 5 6 0 2.714481 1.083750 3.755702 6 6 0 3.530503 -0.043931 3.616622 7 6 0 3.258347 -0.959540 2.602328 8 6 0 2.183518 -0.765260 1.729076 9 1 0 1.994876 -1.484631 0.939654 10 1 0 3.886925 -1.837755 2.478419 11 1 0 4.368118 -0.202481 4.289731 12 1 0 2.914029 1.806898 4.542411 13 1 0 0.993554 2.155792 2.993224 14 1 0 0.573117 -0.497859 -0.662276 15 1 0 -0.321102 -1.283385 0.674026 16 1 0 -1.075644 0.044278 -0.258608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419514 0.000000 3 C 2.389842 1.368366 0.000000 4 C 3.644709 2.348258 1.402399 0.000000 5 C 4.804346 3.632548 2.419355 1.390920 0.000000 6 C 5.050152 4.168684 2.803422 2.422595 1.398892 7 C 4.231719 3.699306 2.417387 2.785917 2.408546 8 C 2.836915 2.447173 1.399878 2.424526 2.794275 9 H 2.548228 2.732135 2.165287 3.412980 3.878729 10 H 4.884501 4.587047 3.397789 3.872962 3.397244 11 H 6.115146 5.254597 3.889611 3.407013 2.161965 12 H 5.753955 4.492058 3.401093 2.144779 1.087048 13 H 3.937163 2.532458 2.143911 1.085654 2.166157 14 H 1.099153 2.095110 2.799755 4.123150 5.158048 15 H 1.098359 2.087804 2.646858 3.923841 4.931006 16 H 1.092060 2.015457 3.262177 4.344850 5.617849 6 7 8 9 10 6 C 0.000000 7 C 1.393270 0.000000 8 C 2.428480 1.398418 0.000000 9 H 3.405866 2.153268 1.084559 0.000000 10 H 2.154147 1.087072 2.147873 2.464213 0.000000 11 H 1.086192 2.156863 3.412646 4.301070 2.487272 12 H 2.159327 3.396418 3.881301 4.965769 4.300010 13 H 3.415189 3.871354 3.398033 4.297962 4.958330 14 H 5.221221 4.252205 2.895420 2.358240 4.758215 15 H 5.002997 4.078686 2.766713 2.339832 4.612012 16 H 6.020114 5.289242 3.902354 3.633385 5.971637 11 12 13 14 15 11 H 0.000000 12 H 2.493155 0.000000 13 H 4.316256 2.491974 0.000000 14 H 6.245931 6.154717 4.536663 0.000000 15 H 6.019174 5.914417 4.351429 1.789520 0.000000 16 H 7.098085 6.486455 4.394824 1.781930 1.789365 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0303481 1.5589401 1.2010676 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1239562221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.770882749 A.U. after 12 cycles Convg = 0.7923D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343345 0.000508479 -0.000425860 2 8 -0.001637624 -0.001913434 0.002329528 3 6 0.002722609 0.001882456 -0.003342946 4 6 -0.000341452 0.000162462 0.000223591 5 6 -0.000810404 -0.000226683 0.000164559 6 6 0.000349625 -0.000188908 -0.000158676 7 6 -0.000166963 -0.000015497 0.000360877 8 6 -0.000741157 -0.000884226 0.000506151 9 1 0.000327102 0.000067759 0.000201188 10 1 -0.000017099 0.000004085 -0.000026038 11 1 -0.000014943 0.000016513 -0.000048595 12 1 -0.000001834 0.000043394 -0.000144241 13 1 0.000071381 0.000112275 -0.000051407 14 1 0.000428250 0.000078132 0.000722809 15 1 -0.000546342 0.000420978 -0.000450525 16 1 0.000035507 -0.000067785 0.000139585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342946 RMS 0.000900590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001207722 RMS 0.000429018 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 36 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00702 0.01747 0.01792 0.01839 0.02235 Eigenvalues --- 0.02315 0.02529 0.02692 0.02739 0.02903 Eigenvalues --- 0.09751 0.10428 0.12353 0.12769 0.13598 Eigenvalues --- 0.14067 0.15706 0.15845 0.18695 0.19248 Eigenvalues --- 0.20442 0.20696 0.22056 0.23440 0.27166 Eigenvalues --- 0.31633 0.33211 0.34055 0.34462 0.35144 Eigenvalues --- 0.35207 0.35335 0.35479 0.35935 0.37423 Eigenvalues --- 0.40007 0.42425 0.45669 0.47304 0.48316 Eigenvalues --- 0.503371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.64894631D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.00197 1.00197 Iteration 1 RMS(Cart)= 0.07367111 RMS(Int)= 0.00435659 Iteration 2 RMS(Cart)= 0.00457462 RMS(Int)= 0.00294869 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00294869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00294869 Iteration 1 RMS(Cart)= 0.04307115 RMS(Int)= 0.01319030 Iteration 2 RMS(Cart)= 0.01775885 RMS(Int)= 0.01468634 Iteration 3 RMS(Cart)= 0.00726367 RMS(Int)= 0.01603270 Iteration 4 RMS(Cart)= 0.00296748 RMS(Int)= 0.01667360 Iteration 5 RMS(Cart)= 0.00121220 RMS(Int)= 0.01694845 Iteration 6 RMS(Cart)= 0.00049518 RMS(Int)= 0.01706278 Iteration 7 RMS(Cart)= 0.00020229 RMS(Int)= 0.01710982 Iteration 8 RMS(Cart)= 0.00008264 RMS(Int)= 0.01712909 Iteration 9 RMS(Cart)= 0.00003376 RMS(Int)= 0.01713697 Iteration 10 RMS(Cart)= 0.00001379 RMS(Int)= 0.01714019 Iteration 11 RMS(Cart)= 0.00000563 RMS(Int)= 0.01714150 Iteration 12 RMS(Cart)= 0.00000230 RMS(Int)= 0.01714204 Iteration 13 RMS(Cart)= 0.00000094 RMS(Int)= 0.01714226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68249 -0.00074 -0.00112 0.00014 0.00470 2.68719 R2 2.07710 -0.00028 -0.00118 0.00010 0.00514 2.08223 R3 2.07560 -0.00048 -0.00109 0.00010 0.00476 2.08036 R4 2.06370 -0.00011 -0.00012 0.00001 0.00052 2.06422 R5 2.58584 -0.00055 -0.00011 0.00014 0.00009 2.58592 R6 2.65015 -0.00006 -0.00054 -0.00002 0.00106 2.65121 R7 2.64539 0.00031 -0.00026 -0.00006 -0.00012 2.64527 R8 2.62846 -0.00039 -0.00015 0.00005 0.00058 2.62904 R9 2.05159 0.00004 -0.00001 -0.00001 0.00006 2.05165 R10 2.64352 0.00025 0.00033 -0.00004 0.00019 2.64371 R11 2.05422 -0.00008 -0.00016 0.00001 0.00074 2.05496 R12 2.63290 -0.00015 0.00011 0.00004 0.00084 2.63373 R13 2.05260 -0.00004 -0.00012 0.00002 0.00048 2.05309 R14 2.64263 0.00003 -0.00017 0.00004 0.00058 2.64320 R15 2.05427 -0.00001 0.00001 -0.00001 0.00001 2.05428 R16 2.04952 -0.00025 -0.00008 0.00000 0.00037 2.04989 A1 1.95386 -0.00092 -0.00030 0.00021 0.00049 1.95435 A2 1.94420 0.00065 -0.00026 0.00000 0.00116 1.94536 A3 1.85000 0.00002 0.00055 -0.00016 -0.00181 1.84820 A4 1.90318 0.00012 -0.00011 0.00007 0.00016 1.90334 A5 1.89931 0.00053 0.00001 -0.00011 0.00043 1.89974 A6 1.91204 -0.00040 0.00014 -0.00002 -0.00052 1.91152 A7 2.05951 0.00118 0.00016 0.00012 -0.00134 2.05817 A8 2.02247 -0.00121 -0.00011 -0.00007 -0.00025 2.02222 A9 2.16870 0.00111 -0.00031 -0.00003 -0.00028 2.16842 A10 2.09109 0.00014 0.00131 0.00007 0.00032 2.09142 A11 2.09477 -0.00009 -0.00084 0.00001 -0.00004 2.09473 A12 2.06748 0.00008 0.00038 -0.00001 0.00018 2.06766 A13 2.12094 0.00001 0.00046 0.00000 -0.00014 2.12080 A14 2.10382 0.00013 -0.00001 -0.00005 -0.00027 2.10355 A15 2.08364 -0.00013 0.00001 0.00002 0.00034 2.08398 A16 2.09571 0.00000 -0.00003 0.00003 -0.00009 2.09562 A17 2.08081 -0.00005 0.00029 0.00001 0.00011 2.08092 A18 2.10122 0.00003 -0.00013 0.00003 -0.00034 2.10088 A19 2.10116 0.00001 -0.00016 -0.00004 0.00020 2.10136 A20 2.10998 0.00005 -0.00016 0.00004 0.00022 2.11021 A21 2.09548 0.00000 0.00010 -0.00002 -0.00012 2.09536 A22 2.07772 -0.00006 0.00007 -0.00002 -0.00011 2.07760 A23 2.08584 -0.00019 -0.00065 -0.00008 -0.00042 2.08541 A24 2.10749 0.00038 0.00016 0.00020 0.00003 2.10751 A25 2.08986 -0.00019 0.00048 -0.00012 0.00040 2.09025 D1 -1.25075 0.00068 -0.00206 0.00200 -0.00081 -1.25156 D2 0.88539 0.00065 -0.00260 0.00224 0.00060 0.88599 D3 2.96396 0.00053 -0.00224 0.00212 -0.00049 2.96347 D4 -2.96706 -0.00020 0.17488 0.00000 0.00000 -2.96706 D5 0.22087 -0.00120 0.12006 0.00083 0.00489 0.22576 D6 -3.10403 -0.00075 -0.02719 0.00082 -0.00034 -3.10437 D7 0.03732 -0.00070 -0.03113 0.00096 -0.00120 0.03612 D8 -0.00657 0.00023 0.02503 0.00003 -0.00501 -0.01159 D9 3.13478 0.00028 -6.27447 0.00017 -0.00588 3.12890 D10 3.10488 0.00073 0.03171 -0.00101 0.00147 3.10635 D11 -0.03279 0.00071 0.03444 -0.00084 0.00148 -0.03132 D12 0.01133 -0.00028 -0.02514 -0.00015 0.00655 0.01789 D13 -3.12634 -0.00029 6.27316 0.00002 0.00656 -3.11978 D14 -0.00256 0.00000 -0.00982 0.00013 0.00012 -0.00243 D15 -3.13710 -0.00010 6.28895 -0.00018 0.00319 -3.13392 D16 3.13929 -0.00005 -0.00576 -0.00001 0.00101 3.14030 D17 0.00474 -0.00015 -0.00256 -0.00033 0.00408 0.00882 D18 0.00678 -0.00018 -0.00513 -0.00018 0.00315 0.00993 D19 -3.13774 -0.00006 0.00145 0.00003 -0.00207 -3.13981 D20 3.14128 -0.00008 -0.00835 0.00014 0.00007 3.14135 D21 -0.00324 0.00004 -0.00178 0.00035 -0.00516 -0.00840 D22 -0.00191 0.00013 0.00491 0.00005 -0.00156 -0.00347 D23 3.13572 0.00014 -6.28711 0.00016 -0.00377 3.13195 D24 -3.14057 0.00001 6.29390 -0.00015 0.00367 -3.13691 D25 -0.00294 0.00002 0.00188 -0.00004 0.00146 -0.00149 D26 -0.00713 0.00010 0.01024 0.00011 -0.00329 -0.01042 D27 3.13058 0.00012 0.00753 -0.00006 -0.00329 3.12729 D28 3.13839 0.00009 -6.28884 0.00000 -0.00110 3.13729 D29 -0.00709 0.00011 0.00401 -0.00017 -0.00111 -0.00819 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.009871 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-3.912331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139713 -0.332640 0.158760 2 8 0 0.315643 0.668394 1.060241 3 6 0 1.364956 0.360577 1.882885 4 6 0 1.639184 1.288807 2.898507 5 6 0 2.714911 1.084055 3.756646 6 6 0 3.528936 -0.045332 3.618710 7 6 0 3.257659 -0.959722 2.602475 8 6 0 2.184440 -0.763559 1.727176 9 1 0 1.998203 -1.480189 0.934430 10 1 0 3.886931 -1.837290 2.477435 11 1 0 4.367367 -0.203603 4.291279 12 1 0 2.914017 1.806230 4.544899 13 1 0 0.996460 2.158818 2.991785 14 1 0 0.573399 -0.501810 -0.664024 15 1 0 -0.324426 -1.286667 0.676104 16 1 0 -1.076545 0.043931 -0.258058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422001 0.000000 3 C 2.391064 1.368412 0.000000 4 C 3.646886 2.348594 1.402961 0.000000 5 C 4.806317 3.633161 2.420078 1.391228 0.000000 6 C 5.051018 4.168983 2.803687 2.422763 1.398992 7 C 4.231680 3.699285 2.417297 2.786212 2.409089 8 C 2.836778 2.446977 1.399815 2.425185 2.795322 9 H 2.547395 2.731895 2.165407 3.413770 3.879938 10 H 4.884065 4.587046 3.397715 3.873261 3.397686 11 H 6.116219 5.255136 3.890133 3.407357 2.162061 12 H 5.756583 4.493224 3.402326 2.145585 1.087439 13 H 3.940087 2.532931 2.144556 1.085686 2.166380 14 H 1.101871 2.099739 2.803037 4.127206 5.161721 15 H 1.100877 2.092728 2.650234 3.927836 4.934331 16 H 1.092336 2.016446 3.262641 4.346124 5.619149 6 7 8 9 10 6 C 0.000000 7 C 1.393712 0.000000 8 C 2.429283 1.398723 0.000000 9 H 3.406951 2.153947 1.084753 0.000000 10 H 2.154480 1.087080 2.148083 2.464889 0.000000 11 H 1.086446 2.157597 3.413699 4.302446 2.487927 12 H 2.159684 3.397292 3.882739 4.967369 4.300722 13 H 3.415369 3.871676 3.398650 4.298671 4.958655 14 H 5.223541 4.252640 2.895135 2.354220 4.757286 15 H 5.004821 4.080334 2.769983 2.344950 4.613405 16 H 6.020610 5.289168 3.902207 3.633050 5.971433 11 12 13 14 15 11 H 0.000000 12 H 2.493187 0.000000 13 H 4.316565 2.492691 0.000000 14 H 6.248051 6.159417 4.541240 0.000000 15 H 6.021249 5.917863 4.356430 1.793887 0.000000 16 H 7.098867 6.488350 4.396768 1.784645 1.791321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0258618 1.5583671 1.2005849 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0075482926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.770843563 A.U. after 8 cycles Convg = 0.9215D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096150 0.000162613 -0.000261605 2 8 -0.002064640 -0.003319389 0.001338135 3 6 0.003084709 0.002507481 -0.003389422 4 6 -0.000270873 -0.000196720 0.000199553 5 6 -0.001097527 -0.000316805 0.000269926 6 6 0.000496344 -0.000213194 -0.000482222 7 6 -0.000130741 0.000275859 0.000358857 8 6 -0.000667293 -0.001043690 0.000898559 9 1 0.000292229 0.000086792 0.000411045 10 1 -0.000023718 0.000004475 -0.000005346 11 1 -0.000231591 -0.000077859 -0.000087971 12 1 0.000007557 -0.000049855 -0.000437724 13 1 0.000004295 0.000019838 -0.000006718 14 1 -0.000672477 0.000416783 0.002113309 15 1 -0.000089593 0.001924261 -0.001061880 16 1 0.000267169 -0.000180590 0.000143503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389422 RMS 0.001125987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002422544 RMS 0.000655066 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 36 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.92D-05 DEPred=-3.91D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.96D-02 DXMaxT set to 1.30D-01 ITU= -1 0 Eigenvalues --- 0.00701 0.01739 0.01800 0.01837 0.02232 Eigenvalues --- 0.02316 0.02532 0.02693 0.02756 0.02905 Eigenvalues --- 0.09746 0.10423 0.12358 0.12768 0.13604 Eigenvalues --- 0.14061 0.15705 0.15845 0.18683 0.19264 Eigenvalues --- 0.20462 0.20726 0.22056 0.23536 0.27100 Eigenvalues --- 0.31397 0.33564 0.34029 0.34450 0.35143 Eigenvalues --- 0.35205 0.35335 0.35471 0.35967 0.37116 Eigenvalues --- 0.39971 0.42429 0.45702 0.47318 0.48331 Eigenvalues --- 0.502491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.85542029D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.60732 1.60732 Iteration 1 RMS(Cart)= 0.02609934 RMS(Int)= 0.00073164 Iteration 2 RMS(Cart)= 0.00085834 RMS(Int)= 0.00010114 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00010114 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68719 -0.00242 -0.00755 -0.00074 -0.00829 2.67890 R2 2.08223 -0.00208 -0.00826 0.00167 -0.00658 2.07565 R3 2.08036 -0.00215 -0.00765 0.00246 -0.00519 2.07517 R4 2.06422 -0.00035 -0.00084 -0.00036 -0.00120 2.06302 R5 2.58592 -0.00047 -0.00014 -0.00171 -0.00185 2.58408 R6 2.65121 -0.00055 -0.00171 0.00162 -0.00004 2.65117 R7 2.64527 0.00035 0.00019 -0.00040 -0.00016 2.64510 R8 2.62904 -0.00068 -0.00094 -0.00119 -0.00213 2.62691 R9 2.05165 0.00001 -0.00010 0.00007 -0.00003 2.05162 R10 2.64371 0.00015 -0.00030 0.00130 0.00095 2.64466 R11 2.05496 -0.00035 -0.00119 0.00030 -0.00088 2.05408 R12 2.63373 -0.00061 -0.00134 -0.00045 -0.00184 2.63189 R13 2.05309 -0.00022 -0.00077 0.00009 -0.00068 2.05241 R14 2.64320 -0.00025 -0.00093 0.00125 0.00032 2.64353 R15 2.05428 -0.00002 -0.00002 0.00005 0.00003 2.05431 R16 2.04989 -0.00041 -0.00059 -0.00070 -0.00129 2.04860 A1 1.95435 -0.00108 -0.00080 -0.00129 -0.00208 1.95227 A2 1.94536 0.00031 -0.00186 0.00294 0.00108 1.94644 A3 1.84820 0.00026 0.00290 -0.00232 0.00058 1.84878 A4 1.90334 0.00021 -0.00026 0.00018 -0.00007 1.90327 A5 1.89974 0.00054 -0.00070 0.00350 0.00281 1.90255 A6 1.91152 -0.00023 0.00084 -0.00311 -0.00227 1.90925 A7 2.05817 0.00143 0.00215 0.00323 0.00539 2.06356 A8 2.02222 -0.00124 0.00040 -0.00552 -0.00560 2.01662 A9 2.16842 0.00126 0.00045 0.00650 0.00647 2.17489 A10 2.09142 0.00004 -0.00052 0.00107 0.00025 2.09167 A11 2.09473 -0.00009 0.00007 -0.00014 0.00001 2.09474 A12 2.06766 0.00005 -0.00029 -0.00029 -0.00062 2.06704 A13 2.12080 0.00004 0.00023 0.00043 0.00061 2.12141 A14 2.10355 0.00022 0.00043 0.00005 0.00047 2.10402 A15 2.08398 -0.00021 -0.00054 -0.00003 -0.00057 2.08341 A16 2.09562 -0.00001 0.00015 -0.00002 0.00013 2.09574 A17 2.08092 -0.00006 -0.00017 -0.00049 -0.00072 2.08019 A18 2.10088 0.00009 0.00054 -0.00016 0.00040 2.10128 A19 2.10136 -0.00003 -0.00033 0.00066 0.00035 2.10171 A20 2.11021 -0.00002 -0.00036 0.00137 0.00100 2.11120 A21 2.09536 0.00003 0.00019 -0.00003 0.00016 2.09552 A22 2.07760 -0.00001 0.00018 -0.00133 -0.00114 2.07646 A23 2.08541 -0.00007 0.00068 -0.00165 -0.00090 2.08452 A24 2.10751 0.00035 -0.00004 0.00367 0.00359 2.11110 A25 2.09025 -0.00028 -0.00064 -0.00201 -0.00269 2.08756 D1 -1.25156 0.00076 0.00130 0.09807 0.09938 -1.15218 D2 0.88599 0.00049 -0.00096 0.09952 0.09856 0.98455 D3 2.96347 0.00053 0.00079 0.09597 0.09676 3.06023 D4 -2.96706 -0.00015 0.00000 0.00000 0.00000 -2.96706 D5 0.22576 -0.00130 -0.00786 -0.04676 -0.05463 0.17113 D6 -3.10437 -0.00078 0.00055 -0.03216 -0.03142 -3.13579 D7 0.03612 -0.00072 0.00193 -0.03432 -0.03222 0.00389 D8 -0.01159 0.00035 0.00806 0.01258 0.02062 0.00903 D9 3.12890 0.00041 0.00945 0.01042 0.01982 -3.13447 D10 3.10635 0.00071 -0.00236 0.03421 0.03202 3.13837 D11 -0.03132 0.00071 -0.00237 0.03421 0.03197 0.00065 D12 0.01789 -0.00044 -0.01054 -0.01412 -0.02466 -0.00677 D13 -3.11978 -0.00045 -0.01055 -0.01412 -0.02471 3.13870 D14 -0.00243 0.00000 -0.00020 -0.00352 -0.00368 -0.00611 D15 -3.13392 -0.00016 -0.00512 -0.00340 -0.00852 3.14075 D16 3.14030 -0.00006 -0.00163 -0.00130 -0.00285 3.13745 D17 0.00882 -0.00022 -0.00655 -0.00117 -0.00769 0.00113 D18 0.00993 -0.00025 -0.00507 -0.00392 -0.00900 0.00094 D19 -3.13981 -0.00002 0.00333 -0.00210 0.00122 -3.13860 D20 3.14135 -0.00009 -0.00011 -0.00404 -0.00413 3.13722 D21 -0.00840 0.00015 0.00829 -0.00222 0.00608 -0.00231 D22 -0.00347 0.00016 0.00251 0.00230 0.00479 0.00132 D23 3.13195 0.00024 0.00606 0.00460 0.01067 -3.14057 D24 -3.13691 -0.00008 -0.00589 0.00049 -0.00542 3.14085 D25 -0.00149 0.00000 -0.00234 0.00279 0.00046 -0.00103 D26 -0.01042 0.00019 0.00528 0.00673 0.01203 0.00162 D27 3.12729 0.00020 0.00530 0.00674 0.01210 3.13939 D28 3.13729 0.00012 0.00177 0.00445 0.00621 -3.13969 D29 -0.00819 0.00012 0.00178 0.00446 0.00627 -0.00192 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.124426 0.001800 NO RMS Displacement 0.026200 0.001200 NO Predicted change in Energy=-2.367639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146385 -0.331860 0.165122 2 8 0 0.302139 0.656639 1.076889 3 6 0 1.375986 0.364254 1.871394 4 6 0 1.637701 1.284490 2.897508 5 6 0 2.711880 1.081735 3.756236 6 6 0 3.535685 -0.040422 3.612370 7 6 0 3.267577 -0.953948 2.595855 8 6 0 2.192190 -0.762986 1.721794 9 1 0 2.004811 -1.486947 0.936950 10 1 0 3.897690 -1.831064 2.471742 11 1 0 4.372596 -0.197762 4.286469 12 1 0 2.905446 1.801828 4.547124 13 1 0 0.986075 2.147167 2.996784 14 1 0 0.596900 -0.533101 -0.618129 15 1 0 -0.390269 -1.271848 0.677802 16 1 0 -1.048599 0.073824 -0.296662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417612 0.000000 3 C 2.390304 1.367434 0.000000 4 C 3.641631 2.343624 1.402939 0.000000 5 C 4.802502 3.628562 2.419095 1.390103 0.000000 6 C 5.052336 4.167778 2.803401 2.422553 1.399495 7 C 4.236814 3.700686 2.416737 2.785336 2.408172 8 C 2.842188 2.450211 1.399728 2.425267 2.795000 9 H 2.560779 2.741101 2.166922 3.414589 3.878975 10 H 4.891078 4.589364 3.396884 3.872402 3.397126 11 H 6.117571 5.253572 3.889488 3.406749 2.162461 12 H 5.750499 4.486780 3.400793 2.143840 1.086971 13 H 3.930184 2.524963 2.144134 1.085672 2.165714 14 H 1.098387 2.091758 2.758613 4.092261 5.120147 15 H 1.098133 2.087525 2.687220 3.946469 4.963813 16 H 1.091702 2.012661 3.265491 4.345645 5.619881 6 7 8 9 10 6 C 0.000000 7 C 1.392737 0.000000 8 C 2.429271 1.398895 0.000000 9 H 3.404979 2.151891 1.084071 0.000000 10 H 2.153713 1.087095 2.147543 2.461096 0.000000 11 H 1.086087 2.156631 3.413386 4.299730 2.487256 12 H 2.159826 3.396012 3.881945 4.965938 4.299961 13 H 3.415406 3.870777 3.398427 4.299712 4.957770 14 H 5.174583 4.199919 2.841309 2.304410 4.703958 15 H 5.053832 4.142442 2.831600 2.418643 4.681617 16 H 6.025715 5.296446 3.908597 3.644326 5.979835 11 12 13 14 15 11 H 0.000000 12 H 2.493759 0.000000 13 H 4.316307 2.491345 0.000000 14 H 6.198662 6.120549 4.516955 0.000000 15 H 6.071328 5.939771 4.354499 1.788767 0.000000 16 H 7.104097 6.487120 4.391518 1.783078 1.787123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0314544 1.5586960 1.2009516 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1515488778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771067034 A.U. after 11 cycles Convg = 0.7646D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537090 0.000289054 -0.000799668 2 8 -0.000481599 -0.000357046 0.000859217 3 6 -0.000607808 -0.000355864 0.000676137 4 6 0.000608399 0.000480513 -0.000668884 5 6 0.000055547 -0.000032787 0.000041140 6 6 -0.000048186 0.000086794 0.000033869 7 6 0.000023890 -0.000059829 -0.000050865 8 6 -0.000071636 0.000044163 0.000027414 9 1 -0.000116854 -0.000051501 -0.000057947 10 1 -0.000010998 0.000002595 0.000012595 11 1 0.000016553 -0.000015331 -0.000006871 12 1 -0.000003771 0.000005947 -0.000003769 13 1 0.000004250 -0.000003441 0.000007446 14 1 0.000057978 0.000039723 -0.000069546 15 1 0.000098645 -0.000043047 0.000060166 16 1 -0.000061499 -0.000029943 -0.000060434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859217 RMS 0.000295671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001565977 RMS 0.000260416 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 36 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-04 DEPred=-2.37D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.1933D-01 5.9378D-01 Trust test= 9.44D-01 RLast= 1.98D-01 DXMaxT set to 2.19D-01 ITU= 1 -1 0 Eigenvalues --- 0.00769 0.01746 0.01800 0.01836 0.02229 Eigenvalues --- 0.02318 0.02484 0.02633 0.02740 0.02888 Eigenvalues --- 0.09749 0.10435 0.12371 0.12774 0.13609 Eigenvalues --- 0.14067 0.15706 0.15847 0.18642 0.19287 Eigenvalues --- 0.20459 0.20747 0.22061 0.23548 0.27410 Eigenvalues --- 0.31423 0.33619 0.34059 0.34469 0.35143 Eigenvalues --- 0.35205 0.35335 0.35472 0.36030 0.37176 Eigenvalues --- 0.39980 0.42438 0.45690 0.47329 0.48381 Eigenvalues --- 0.502821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.53476091D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93272 -0.04872 0.11600 Iteration 1 RMS(Cart)= 0.00491422 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67890 0.00018 0.00001 0.00062 0.00063 2.67953 R2 2.07565 0.00008 -0.00015 0.00041 0.00026 2.07591 R3 2.07517 0.00004 -0.00020 0.00020 0.00000 2.07517 R4 2.06302 0.00007 0.00002 0.00013 0.00015 2.06317 R5 2.58408 -0.00013 0.00011 -0.00037 -0.00025 2.58382 R6 2.65117 -0.00004 -0.00012 -0.00007 -0.00019 2.65098 R7 2.64510 -0.00011 0.00002 0.00001 0.00003 2.64514 R8 2.62691 0.00006 0.00008 0.00009 0.00016 2.62708 R9 2.05162 -0.00001 -0.00001 0.00000 0.00000 2.05162 R10 2.64466 -0.00001 -0.00009 0.00001 -0.00007 2.64459 R11 2.05408 0.00000 -0.00003 0.00002 -0.00001 2.05407 R12 2.63189 0.00006 0.00003 0.00014 0.00017 2.63206 R13 2.05241 0.00001 -0.00001 0.00004 0.00003 2.05244 R14 2.64353 -0.00001 -0.00009 -0.00004 -0.00013 2.64340 R15 2.05431 -0.00001 0.00000 -0.00002 -0.00003 2.05429 R16 2.04860 0.00010 0.00004 0.00016 0.00020 2.04880 A1 1.95227 -0.00007 0.00008 -0.00091 -0.00083 1.95144 A2 1.94644 -0.00010 -0.00021 -0.00014 -0.00035 1.94609 A3 1.84878 0.00014 0.00017 0.00060 0.00077 1.84954 A4 1.90327 0.00001 -0.00001 0.00000 -0.00002 1.90325 A5 1.90255 -0.00002 -0.00024 0.00036 0.00012 1.90267 A6 1.90925 0.00005 0.00021 0.00014 0.00036 1.90961 A7 2.06356 -0.00031 -0.00021 -0.00042 -0.00063 2.06293 A8 2.01662 0.00035 0.00041 0.00082 0.00125 2.01787 A9 2.17489 -0.00042 -0.00040 -0.00104 -0.00142 2.17348 A10 2.09167 0.00007 -0.00005 0.00021 0.00016 2.09183 A11 2.09474 -0.00004 0.00000 -0.00023 -0.00023 2.09451 A12 2.06704 0.00003 0.00002 0.00025 0.00027 2.06731 A13 2.12141 0.00001 -0.00002 -0.00002 -0.00004 2.12136 A14 2.10402 -0.00001 0.00000 0.00007 0.00007 2.10409 A15 2.08341 0.00000 0.00000 -0.00009 -0.00009 2.08332 A16 2.09574 0.00001 0.00000 0.00002 0.00002 2.09576 A17 2.08019 0.00002 0.00004 0.00009 0.00013 2.08032 A18 2.10128 0.00002 0.00001 0.00011 0.00012 2.10140 A19 2.10171 -0.00003 -0.00005 -0.00020 -0.00025 2.10146 A20 2.11120 -0.00004 -0.00009 -0.00017 -0.00027 2.11094 A21 2.09552 0.00002 0.00000 -0.00002 -0.00002 2.09550 A22 2.07646 0.00002 0.00009 0.00019 0.00028 2.07674 A23 2.08452 0.00001 0.00011 0.00002 0.00013 2.08464 A24 2.11110 -0.00009 -0.00024 -0.00055 -0.00079 2.11031 A25 2.08756 0.00008 0.00013 0.00053 0.00067 2.08823 D1 -1.15218 -0.00006 -0.00659 -0.00458 -0.01118 -1.16336 D2 0.98455 -0.00016 -0.00670 -0.00535 -0.01205 0.97250 D3 3.06023 -0.00007 -0.00645 -0.00489 -0.01134 3.04889 D4 -2.96706 -0.00157 0.00000 0.00000 0.00000 -2.96706 D5 0.17113 -0.00114 0.00311 -0.00439 -0.00128 0.16984 D6 -3.13579 0.00022 0.00215 -0.00256 -0.00041 -3.13620 D7 0.00389 0.00024 0.00231 -0.00281 -0.00051 0.00338 D8 0.00903 -0.00018 -0.00081 0.00161 0.00081 0.00984 D9 -3.13447 -0.00016 -0.00065 0.00136 0.00071 -3.13376 D10 3.13837 -0.00026 -0.00232 0.00279 0.00046 3.13882 D11 0.00065 -0.00030 -0.00232 0.00251 0.00018 0.00083 D12 -0.00677 0.00018 0.00090 -0.00177 -0.00087 -0.00764 D13 3.13870 0.00014 0.00090 -0.00206 -0.00116 3.13754 D14 -0.00611 0.00007 0.00023 -0.00042 -0.00019 -0.00631 D15 3.14075 0.00005 0.00020 -0.00046 -0.00025 3.14050 D16 3.13745 0.00005 0.00007 -0.00017 -0.00010 3.13735 D17 0.00113 0.00002 0.00004 -0.00020 -0.00016 0.00097 D18 0.00094 0.00003 0.00024 -0.00059 -0.00035 0.00059 D19 -3.13860 -0.00002 0.00016 -0.00046 -0.00030 -3.13890 D20 3.13722 0.00006 0.00027 -0.00056 -0.00029 3.13693 D21 -0.00231 0.00001 0.00019 -0.00043 -0.00024 -0.00255 D22 0.00132 -0.00003 -0.00014 0.00042 0.00028 0.00160 D23 -3.14057 -0.00005 -0.00028 0.00076 0.00048 -3.14009 D24 3.14085 0.00002 -0.00006 0.00029 0.00023 3.14109 D25 -0.00103 0.00000 -0.00020 0.00063 0.00043 -0.00060 D26 0.00162 -0.00008 -0.00043 0.00076 0.00033 0.00195 D27 3.13939 -0.00004 -0.00043 0.00104 0.00060 3.13999 D28 -3.13969 -0.00006 -0.00029 0.00043 0.00014 -3.13955 D29 -0.00192 -0.00002 -0.00029 0.00071 0.00041 -0.00151 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.025492 0.001800 NO RMS Displacement 0.004915 0.001200 NO Predicted change in Energy=-2.822502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144655 -0.332274 0.164636 2 8 0 0.302688 0.657728 1.075870 3 6 0 1.375965 0.366060 1.871179 4 6 0 1.638316 1.286060 2.897201 5 6 0 2.712226 1.082038 3.756108 6 6 0 3.534675 -0.041098 3.612511 7 6 0 3.265475 -0.954823 2.596340 8 6 0 2.190390 -0.762584 1.722296 9 1 0 2.001004 -1.486498 0.937742 10 1 0 3.894358 -1.832890 2.472840 11 1 0 4.371517 -0.199319 4.286515 12 1 0 2.906573 1.802048 4.546876 13 1 0 0.987732 2.149526 2.996421 14 1 0 0.595335 -0.525325 -0.623973 15 1 0 -0.376779 -1.275437 0.676940 16 1 0 -1.053398 0.066790 -0.290255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417945 0.000000 3 C 2.390030 1.367299 0.000000 4 C 3.642102 2.344345 1.402837 0.000000 5 C 4.802158 3.628993 2.418921 1.390190 0.000000 6 C 5.050752 4.167571 2.803221 2.422642 1.399456 7 C 4.234352 3.700034 2.416783 2.785627 2.408308 8 C 2.839701 2.449197 1.399747 2.425310 2.794876 9 H 2.556125 2.738806 2.166552 3.414396 3.878969 10 H 4.888075 4.588550 3.397010 3.872680 3.397207 11 H 6.115830 5.253393 3.889324 3.406894 2.162511 12 H 5.750596 4.487490 3.400615 2.143863 1.086968 13 H 3.932002 2.526512 2.144212 1.085670 2.165765 14 H 1.098525 2.091583 2.762196 4.094825 5.123471 15 H 1.098131 2.087570 2.681945 3.943531 4.957915 16 H 1.091784 2.013572 3.265449 4.346472 5.619938 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 C 2.429106 1.398827 0.000000 9 H 3.405249 2.152327 1.084179 0.000000 10 H 2.153773 1.087082 2.147645 2.461971 0.000000 11 H 1.086103 2.156573 3.413181 4.300051 2.487097 12 H 2.159800 3.396136 3.881817 4.965928 4.300013 13 H 3.415453 3.871067 3.398553 4.299483 4.958049 14 H 5.178995 4.205298 2.847011 2.310566 4.709939 15 H 5.043873 4.129516 2.818891 2.401337 4.666757 16 H 6.024420 5.294222 3.906454 3.640062 5.976936 11 12 13 14 15 11 H 0.000000 12 H 2.493856 0.000000 13 H 4.316413 2.491306 0.000000 14 H 6.203122 6.123411 4.518413 0.000000 15 H 6.060807 5.935295 4.355715 1.788867 0.000000 16 H 7.102629 6.487706 4.393886 1.783336 1.787415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0301136 1.5593744 1.2012733 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1699994840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771069673 A.U. after 9 cycles Convg = 0.6610D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669651 0.000376104 -0.000745761 2 8 -0.000721357 -0.000333896 0.000797798 3 6 -0.000598528 -0.000602401 0.000608911 4 6 0.000623330 0.000540039 -0.000680362 5 6 0.000031624 -0.000015042 0.000006565 6 6 -0.000017470 0.000025608 0.000012657 7 6 0.000005236 -0.000017199 -0.000006352 8 6 -0.000010098 0.000017101 -0.000002250 9 1 0.000016859 -0.000006792 0.000005161 10 1 -0.000006726 -0.000001543 0.000002690 11 1 -0.000000451 0.000000930 0.000003225 12 1 -0.000003180 0.000002654 -0.000000310 13 1 0.000002044 -0.000000746 0.000000863 14 1 0.000004901 -0.000004787 -0.000007769 15 1 -0.000003938 0.000008049 0.000005437 16 1 0.000008102 0.000011922 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797798 RMS 0.000311360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001491567 RMS 0.000231941 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 36 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.64D-06 DEPred=-2.82D-06 R= 9.35D-01 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 3.6887D-01 6.1023D-02 Trust test= 9.35D-01 RLast= 2.03D-02 DXMaxT set to 2.19D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00796 0.01741 0.01801 0.01835 0.02230 Eigenvalues --- 0.02316 0.02530 0.02694 0.02750 0.02895 Eigenvalues --- 0.09767 0.10434 0.12347 0.12817 0.13628 Eigenvalues --- 0.14084 0.15710 0.15853 0.18683 0.19326 Eigenvalues --- 0.20451 0.20696 0.22052 0.23548 0.27038 Eigenvalues --- 0.31537 0.33563 0.34087 0.34454 0.35142 Eigenvalues --- 0.35206 0.35334 0.35469 0.36006 0.37259 Eigenvalues --- 0.39965 0.42446 0.45771 0.47297 0.48352 Eigenvalues --- 0.502471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31209117D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91321 0.08116 0.00109 0.00454 Iteration 1 RMS(Cart)= 0.00040423 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67953 -0.00001 -0.00003 0.00001 -0.00002 2.67951 R2 2.07591 0.00001 -0.00001 0.00002 0.00001 2.07592 R3 2.07517 0.00000 0.00001 -0.00001 0.00000 2.07517 R4 2.06317 0.00000 -0.00001 0.00001 0.00000 2.06317 R5 2.58382 0.00002 0.00003 0.00002 0.00005 2.58387 R6 2.65098 -0.00001 0.00001 -0.00006 -0.00005 2.65093 R7 2.64514 0.00000 0.00000 0.00002 0.00001 2.64515 R8 2.62708 0.00002 0.00000 0.00006 0.00005 2.62713 R9 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 R10 2.64459 -0.00002 0.00000 -0.00006 -0.00006 2.64453 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63206 0.00001 -0.00001 0.00004 0.00004 2.63210 R13 2.05244 0.00000 0.00000 0.00001 0.00000 2.05244 R14 2.64340 0.00000 0.00001 -0.00002 -0.00001 2.64339 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.04880 0.00000 -0.00001 0.00001 0.00000 2.04880 A1 1.95144 0.00001 0.00008 0.00000 0.00008 1.95152 A2 1.94609 -0.00001 0.00002 -0.00007 -0.00005 1.94604 A3 1.84954 -0.00002 -0.00006 -0.00005 -0.00011 1.84943 A4 1.90325 0.00001 0.00000 0.00006 0.00006 1.90331 A5 1.90267 0.00000 -0.00003 0.00001 -0.00002 1.90265 A6 1.90961 0.00001 -0.00002 0.00005 0.00004 1.90965 A7 2.06293 0.00000 0.00003 -0.00005 -0.00002 2.06291 A8 2.01787 0.00001 -0.00008 0.00011 0.00003 2.01790 A9 2.17348 0.00000 0.00009 -0.00009 0.00001 2.17348 A10 2.09183 -0.00001 -0.00002 -0.00002 -0.00004 2.09179 A11 2.09451 0.00001 0.00002 0.00000 0.00002 2.09453 A12 2.06731 0.00000 -0.00002 0.00005 0.00003 2.06734 A13 2.12136 -0.00001 0.00000 -0.00005 -0.00005 2.12131 A14 2.10409 0.00000 -0.00001 0.00001 0.00000 2.10409 A15 2.08332 0.00000 0.00001 -0.00004 -0.00003 2.08329 A16 2.09576 0.00000 0.00000 0.00003 0.00003 2.09579 A17 2.08032 0.00000 -0.00001 0.00000 -0.00001 2.08032 A18 2.10140 0.00000 -0.00001 0.00002 0.00001 2.10141 A19 2.10146 0.00000 0.00002 -0.00002 0.00000 2.10145 A20 2.11094 0.00000 0.00002 -0.00003 -0.00001 2.11093 A21 2.09550 0.00001 0.00000 0.00003 0.00003 2.09554 A22 2.07674 0.00000 -0.00002 -0.00001 -0.00002 2.07672 A23 2.08464 0.00001 0.00000 0.00003 0.00003 2.08467 A24 2.11031 0.00001 0.00005 0.00005 0.00010 2.11041 A25 2.08823 -0.00002 -0.00004 -0.00009 -0.00013 2.08810 D1 -1.16336 0.00000 0.00041 0.00027 0.00068 -1.16268 D2 0.97250 0.00001 0.00049 0.00030 0.00079 0.97329 D3 3.04889 0.00001 0.00044 0.00029 0.00073 3.04962 D4 -2.96706 -0.00149 0.00000 0.00000 0.00000 -2.96706 D5 0.16984 -0.00102 0.00040 0.00000 0.00040 0.17025 D6 -3.13620 0.00023 0.00021 0.00010 0.00032 -3.13589 D7 0.00338 0.00027 0.00023 0.00013 0.00036 0.00375 D8 0.00984 -0.00022 -0.00016 0.00010 -0.00006 0.00978 D9 -3.13376 -0.00018 -0.00015 0.00013 -0.00002 -3.13378 D10 3.13882 -0.00027 -0.00023 -0.00010 -0.00033 3.13849 D11 0.00083 -0.00029 -0.00020 -0.00005 -0.00025 0.00057 D12 -0.00764 0.00022 0.00018 -0.00010 0.00009 -0.00756 D13 3.13754 0.00020 0.00021 -0.00004 0.00017 3.13771 D14 -0.00631 0.00008 0.00004 -0.00003 0.00001 -0.00630 D15 3.14050 0.00006 0.00006 -0.00003 0.00003 3.14052 D16 3.13735 0.00005 0.00002 -0.00006 -0.00004 3.13732 D17 0.00097 0.00002 0.00004 -0.00006 -0.00002 0.00095 D18 0.00059 0.00005 0.00007 -0.00005 0.00002 0.00061 D19 -3.13890 -0.00001 0.00003 -0.00006 -0.00003 -3.13893 D20 3.13693 0.00007 0.00005 -0.00004 0.00000 3.13694 D21 -0.00255 0.00001 0.00001 -0.00006 -0.00005 -0.00260 D22 0.00160 -0.00004 -0.00004 0.00005 0.00000 0.00160 D23 -3.14009 -0.00008 -0.00008 0.00006 -0.00002 -3.14011 D24 3.14109 0.00002 -0.00001 0.00006 0.00005 3.14114 D25 -0.00060 -0.00002 -0.00005 0.00007 0.00003 -0.00057 D26 0.00195 -0.00009 -0.00008 0.00003 -0.00006 0.00189 D27 3.13999 -0.00007 -0.00011 -0.00003 -0.00013 3.13986 D28 -3.13955 -0.00006 -0.00004 0.00001 -0.00003 -3.13958 D29 -0.00151 -0.00004 -0.00007 -0.00004 -0.00011 -0.00162 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.653420D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144690 -0.332291 0.164632 2 8 0 0.302658 0.657719 1.075840 3 6 0 1.375820 0.365949 1.871312 4 6 0 1.638207 1.285939 2.897302 5 6 0 2.712237 1.082006 3.756126 6 6 0 3.534760 -0.041025 3.612452 7 6 0 3.265558 -0.954763 2.596266 8 6 0 2.190391 -0.762584 1.722320 9 1 0 2.001184 -1.486501 0.937726 10 1 0 3.894499 -1.832768 2.472654 11 1 0 4.371699 -0.199168 4.286358 12 1 0 2.906554 1.802038 4.546882 13 1 0 0.987562 2.149341 2.996652 14 1 0 0.595615 -0.526050 -0.623514 15 1 0 -0.377740 -1.275118 0.677134 16 1 0 -1.052893 0.067276 -0.290895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417935 0.000000 3 C 2.390031 1.367327 0.000000 4 C 3.642098 2.344371 1.402813 0.000000 5 C 4.802197 3.629052 2.418940 1.390218 0.000000 6 C 5.050807 4.167628 2.803251 2.422640 1.399423 7 C 4.234395 3.700076 2.416805 2.785612 2.408291 8 C 2.839745 2.449231 1.399754 2.425270 2.794852 9 H 2.556297 2.738931 2.166618 3.414398 3.878943 10 H 4.888092 4.588566 3.397015 3.872662 3.397198 11 H 6.115890 5.253453 3.889356 3.406904 2.162491 12 H 5.750615 4.487524 3.400614 2.143869 1.086969 13 H 3.932027 2.526569 2.144207 1.085667 2.165758 14 H 1.098530 2.091635 2.761981 4.094685 5.123199 15 H 1.098132 2.087526 2.682188 3.943627 4.958243 16 H 1.091783 2.013481 3.265424 4.346466 5.619987 6 7 8 9 10 6 C 0.000000 7 C 1.392846 0.000000 8 C 2.429110 1.398820 0.000000 9 H 3.405204 2.152241 1.084178 0.000000 10 H 2.153809 1.087079 2.147621 2.461817 0.000000 11 H 1.086105 2.156591 3.413185 4.299988 2.487145 12 H 2.159789 3.396136 3.881794 4.965903 4.300032 13 H 3.415426 3.871051 3.398533 4.299530 4.958029 14 H 5.178535 4.204684 2.846435 2.309883 4.709182 15 H 5.044475 4.130292 2.819645 2.402471 4.667642 16 H 6.024484 5.294268 3.906481 3.640209 5.976960 11 12 13 14 15 11 H 0.000000 12 H 2.493863 0.000000 13 H 4.316389 2.491257 0.000000 14 H 6.202620 6.123187 4.518511 0.000000 15 H 6.061463 5.935522 4.355586 1.788912 0.000000 16 H 7.102706 6.487736 4.393908 1.783325 1.787438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0302001 1.5593393 1.2012567 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1688328847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771069700 A.U. after 6 cycles Convg = 0.6034D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656463 0.000384132 -0.000746147 2 8 -0.000697654 -0.000339535 0.000821027 3 6 -0.000584312 -0.000590467 0.000570707 4 6 0.000627328 0.000542503 -0.000653051 5 6 0.000003442 -0.000000516 0.000000960 6 6 -0.000004018 0.000003349 0.000003570 7 6 0.000001545 -0.000004069 0.000003846 8 6 -0.000006950 0.000003442 -0.000000044 9 1 0.000002292 -0.000003180 0.000003352 10 1 -0.000003704 -0.000001096 0.000004787 11 1 -0.000002201 0.000000413 0.000003449 12 1 -0.000001400 0.000001663 -0.000001096 13 1 0.000001522 0.000001955 -0.000003683 14 1 0.000003033 -0.000001521 -0.000001903 15 1 0.000001101 0.000002110 -0.000001588 16 1 0.000003515 0.000000818 -0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821027 RMS 0.000307603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001491193 RMS 0.000231753 Search for a local minimum. Step number 5 out of a maximum of 80 on scan point 36 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.66D-08 DEPred=-2.65D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.53D-03 DXMaxT set to 2.19D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00802 0.01740 0.01805 0.01831 0.02231 Eigenvalues --- 0.02315 0.02547 0.02733 0.02768 0.02929 Eigenvalues --- 0.09740 0.10448 0.12352 0.12593 0.13473 Eigenvalues --- 0.14053 0.15694 0.15838 0.18744 0.19250 Eigenvalues --- 0.20346 0.20685 0.22039 0.23561 0.27025 Eigenvalues --- 0.31623 0.33545 0.34031 0.34457 0.35138 Eigenvalues --- 0.35203 0.35327 0.35463 0.36006 0.37265 Eigenvalues --- 0.39903 0.42422 0.45464 0.47151 0.48349 Eigenvalues --- 0.502381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.19107846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05472 -0.04905 -0.00521 -0.00013 -0.00032 Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67951 0.00000 0.00000 0.00000 0.00000 2.67951 R2 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R3 2.07517 0.00000 0.00000 0.00000 -0.00001 2.07516 R4 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R5 2.58387 0.00000 0.00000 -0.00001 -0.00001 2.58387 R6 2.65093 0.00000 0.00000 0.00000 0.00000 2.65093 R7 2.64515 0.00000 0.00000 0.00000 0.00000 2.64515 R8 2.62713 0.00000 0.00000 0.00000 0.00001 2.62714 R9 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R10 2.64453 0.00000 0.00000 0.00000 -0.00001 2.64452 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R12 2.63210 0.00000 0.00000 0.00000 0.00000 2.63210 R13 2.05244 0.00000 0.00000 0.00000 0.00000 2.05244 R14 2.64339 0.00000 0.00000 0.00001 0.00001 2.64339 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A1 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A2 1.94604 0.00000 0.00000 0.00001 0.00000 1.94604 A3 1.84943 0.00000 0.00000 -0.00001 -0.00001 1.84942 A4 1.90331 0.00000 0.00000 0.00000 0.00001 1.90332 A5 1.90265 0.00000 0.00000 -0.00001 -0.00001 1.90264 A6 1.90965 0.00000 0.00000 0.00001 0.00001 1.90966 A7 2.06291 0.00000 0.00000 0.00002 0.00002 2.06293 A8 2.01790 0.00000 0.00001 0.00000 0.00001 2.01791 A9 2.17348 0.00000 0.00000 0.00000 0.00000 2.17348 A10 2.09179 0.00000 0.00000 -0.00001 -0.00001 2.09179 A11 2.09453 0.00000 0.00000 0.00001 0.00001 2.09454 A12 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 A13 2.12131 0.00000 0.00000 0.00000 -0.00001 2.12131 A14 2.10409 0.00000 0.00000 0.00000 0.00000 2.10410 A15 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A16 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A17 2.08032 0.00000 0.00000 0.00000 0.00000 2.08031 A18 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A19 2.10145 0.00000 0.00000 0.00000 0.00000 2.10146 A20 2.11093 0.00000 0.00000 0.00000 0.00000 2.11092 A21 2.09554 0.00000 0.00000 0.00000 0.00001 2.09555 A22 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07671 A23 2.08467 0.00000 0.00000 0.00000 0.00001 2.08468 A24 2.11041 0.00000 0.00000 0.00002 0.00002 2.11043 A25 2.08810 0.00000 0.00000 -0.00002 -0.00003 2.08807 D1 -1.16268 0.00000 0.00002 -0.00003 -0.00002 -1.16269 D2 0.97329 0.00000 0.00002 -0.00003 -0.00001 0.97328 D3 3.04962 0.00000 0.00002 -0.00002 0.00000 3.04962 D4 -2.96706 -0.00149 0.00000 0.00000 0.00000 -2.96706 D5 0.17025 -0.00103 -0.00001 -0.00001 -0.00002 0.17023 D6 -3.13589 0.00022 0.00000 0.00000 0.00000 -3.13588 D7 0.00375 0.00026 0.00000 -0.00001 -0.00001 0.00374 D8 0.00978 -0.00021 0.00001 0.00001 0.00002 0.00980 D9 -3.13378 -0.00018 0.00001 0.00000 0.00001 -3.13376 D10 3.13849 -0.00026 0.00000 0.00000 0.00000 3.13850 D11 0.00057 -0.00029 0.00000 0.00000 0.00001 0.00058 D12 -0.00756 0.00022 -0.00001 0.00000 -0.00001 -0.00757 D13 3.13771 0.00019 -0.00001 -0.00001 -0.00001 3.13770 D14 -0.00630 0.00008 0.00000 -0.00001 -0.00001 -0.00631 D15 3.14052 0.00006 0.00000 0.00000 0.00000 3.14052 D16 3.13732 0.00005 0.00000 0.00000 0.00000 3.13731 D17 0.00095 0.00002 0.00000 0.00001 0.00001 0.00096 D18 0.00061 0.00005 0.00000 0.00000 0.00000 0.00061 D19 -3.13893 -0.00001 0.00000 0.00000 -0.00001 -3.13894 D20 3.13694 0.00007 0.00000 -0.00001 -0.00001 3.13693 D21 -0.00260 0.00001 0.00000 -0.00002 -0.00002 -0.00262 D22 0.00160 -0.00004 0.00000 0.00000 0.00001 0.00161 D23 -3.14011 -0.00007 0.00001 0.00000 0.00001 -3.14010 D24 3.14114 0.00002 0.00000 0.00001 0.00002 3.14115 D25 -0.00057 -0.00002 0.00000 0.00001 0.00002 -0.00056 D26 0.00189 -0.00009 0.00000 0.00000 0.00000 0.00189 D27 3.13986 -0.00006 0.00000 0.00000 0.00000 3.13985 D28 -3.13958 -0.00006 0.00000 0.00000 0.00000 -3.13958 D29 -0.00162 -0.00003 0.00000 0.00000 0.00000 -0.00162 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.743795D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4179 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3673 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3902 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3928 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.8141 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4998 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9646 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0518 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.0138 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4147 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1963 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.6172 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.5314 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.851 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0079 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4498 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5423 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5557 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3638 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0798 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1933 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4021 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4045 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9471 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0656 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9873 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4429 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.9175 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.6392 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -66.6164 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 55.7652 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 174.7305 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -170.0 -DE/DX = -0.0015 ! ! D5 D(1,2,3,8) 9.7543 -DE/DX = -0.001 ! ! D6 D(2,3,4,5) -179.6732 -DE/DX = 0.0002 ! ! D7 D(2,3,4,13) 0.2146 -DE/DX = 0.0003 ! ! D8 D(8,3,4,5) 0.5602 -DE/DX = -0.0002 ! ! D9 D(8,3,4,13) -179.5521 -DE/DX = -0.0002 ! ! D10 D(2,3,8,7) 179.8224 -DE/DX = -0.0003 ! ! D11 D(2,3,8,9) 0.0329 -DE/DX = -0.0003 ! ! D12 D(4,3,8,7) -0.433 -DE/DX = 0.0002 ! ! D13 D(4,3,8,9) 179.7776 -DE/DX = 0.0002 ! ! D14 D(3,4,5,6) -0.3608 -DE/DX = 0.0001 ! ! D15 D(3,4,5,12) 179.9387 -DE/DX = 0.0001 ! ! D16 D(13,4,5,6) 179.755 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0545 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0349 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.8473 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.7333 -DE/DX = 0.0001 ! ! D21 D(12,5,6,11) -0.1489 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0918 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9152 -DE/DX = -0.0001 ! ! D24 D(11,6,7,8) 179.974 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0329 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.1083 -DE/DX = -0.0001 ! ! D27 D(6,7,8,9) 179.9005 -DE/DX = -0.0001 ! ! D28 D(10,7,8,3) -179.8848 -DE/DX = -0.0001 ! ! D29 D(10,7,8,9) -0.0926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.04347749 RMS(Int)= 0.01338170 Iteration 2 RMS(Cart)= 0.00159715 RMS(Int)= 0.01333302 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.01333302 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01333302 Iteration 1 RMS(Cart)= 0.01779073 RMS(Int)= 0.00544914 Iteration 2 RMS(Cart)= 0.00727997 RMS(Int)= 0.00607095 Iteration 3 RMS(Cart)= 0.00297407 RMS(Int)= 0.00662666 Iteration 4 RMS(Cart)= 0.00121462 RMS(Int)= 0.00689081 Iteration 5 RMS(Cart)= 0.00049603 RMS(Int)= 0.00700403 Iteration 6 RMS(Cart)= 0.00020257 RMS(Int)= 0.00705110 Iteration 7 RMS(Cart)= 0.00008272 RMS(Int)= 0.00707046 Iteration 8 RMS(Cart)= 0.00003378 RMS(Int)= 0.00707839 Iteration 9 RMS(Cart)= 0.00001380 RMS(Int)= 0.00708163 Iteration 10 RMS(Cart)= 0.00000563 RMS(Int)= 0.00708295 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00708349 Iteration 12 RMS(Cart)= 0.00000094 RMS(Int)= 0.00708371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120643 -0.316822 0.136333 2 8 0 0.239503 0.612197 1.145906 3 6 0 1.321271 0.325176 1.931390 4 6 0 1.629475 1.280107 2.912108 5 6 0 2.733978 1.099504 3.736938 6 6 0 3.549486 -0.028895 3.596934 7 6 0 3.245870 -0.968403 2.614620 8 6 0 2.139921 -0.799572 1.774818 9 1 0 1.928582 -1.540118 1.011630 10 1 0 3.873548 -1.847003 2.488848 11 1 0 4.411140 -0.168090 4.243404 12 1 0 2.959327 1.843690 4.496596 13 1 0 0.987043 2.150224 3.006232 14 1 0 0.642438 -0.379516 -0.652205 15 1 0 -0.289121 -1.319379 0.552946 16 1 0 -1.050397 0.056900 -0.297249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418457 0.000000 3 C 2.390295 1.367329 0.000000 4 C 3.649387 2.344695 1.403100 0.000000 5 C 4.808243 3.629507 2.419778 1.390284 0.000000 6 C 5.052574 4.168276 2.804344 2.422584 1.399263 7 C 4.230824 3.700495 2.417485 2.785144 2.407876 8 C 2.833342 2.449533 1.399915 2.424675 2.794514 9 H 2.542030 2.739247 2.166589 3.413935 3.878604 10 H 4.881531 4.588839 3.397535 3.872187 3.396800 11 H 6.117779 5.254132 3.890503 3.406947 2.162447 12 H 5.758987 4.487889 3.401381 2.144000 1.087050 13 H 3.943300 2.526887 2.144247 1.085671 2.165578 14 H 1.099097 2.092619 2.762674 4.053754 5.081989 15 H 1.098669 2.088547 2.682915 4.000498 5.012776 16 H 1.091836 2.013676 3.265519 4.356366 5.628782 6 7 8 9 10 6 C 0.000000 7 C 1.392766 0.000000 8 C 2.429182 1.398891 0.000000 9 H 3.405132 2.152135 1.084218 0.000000 10 H 2.153692 1.087077 2.147653 2.461554 0.000000 11 H 1.086162 2.156685 3.413374 4.299991 2.487211 12 H 2.159688 3.395852 3.881539 4.965640 4.299776 13 H 3.415202 3.870594 3.398060 4.299251 4.957563 14 H 5.160334 4.218625 2.882593 2.401980 4.739178 15 H 5.066174 4.107292 2.768287 2.275373 4.621030 16 H 6.027516 5.290382 3.899376 3.624630 5.969290 11 12 13 14 15 11 H 0.000000 12 H 2.493818 0.000000 13 H 4.316204 2.490994 0.000000 14 H 6.181813 6.068013 4.461222 0.000000 15 H 6.085836 6.009143 4.436818 1.789842 0.000000 16 H 7.106092 6.500113 4.409780 1.783856 1.787881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0361717 1.5594630 1.1999129 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1549137705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771091449 A.U. after 12 cycles Convg = 0.7051D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214801 -0.000160229 0.000344263 2 8 -0.001100016 -0.001393097 0.001199154 3 6 0.003434601 0.002603874 -0.003547769 4 6 -0.000877882 -0.000494176 0.000817042 5 6 -0.000649581 -0.000251061 0.000381720 6 6 0.000248484 -0.000043669 -0.000134763 7 6 -0.000225531 -0.000145447 0.000250261 8 6 -0.000686923 -0.000673490 0.000574607 9 1 0.000249436 0.000062862 0.000070412 10 1 -0.000012982 -0.000000994 -0.000021311 11 1 -0.000008347 0.000019453 -0.000053837 12 1 0.000025523 0.000042149 -0.000138889 13 1 0.000082951 0.000106393 -0.000081772 14 1 0.000414838 -0.000019677 0.000790578 15 1 -0.000655700 0.000456284 -0.000574215 16 1 -0.000024069 -0.000109174 0.000124519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003547769 RMS 0.000931426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001342636 RMS 0.000427917 Search for a local minimum. Step number 1 out of a maximum of 80 on scan point 37 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00802 0.01740 0.01805 0.01832 0.02232 Eigenvalues --- 0.02315 0.02548 0.02733 0.02769 0.02929 Eigenvalues --- 0.09739 0.10449 0.12351 0.12595 0.13471 Eigenvalues --- 0.14053 0.15694 0.15838 0.18740 0.19255 Eigenvalues --- 0.20349 0.20677 0.22037 0.23555 0.27022 Eigenvalues --- 0.31610 0.33543 0.34028 0.34456 0.35138 Eigenvalues --- 0.35203 0.35327 0.35463 0.36003 0.37264 Eigenvalues --- 0.39902 0.42418 0.45466 0.47152 0.48345 Eigenvalues --- 0.502391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 1 99 RFO step: Lambda=-5.22338977D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00018 0.99982 Iteration 1 RMS(Cart)= 0.07290772 RMS(Int)= 0.00324451 Iteration 2 RMS(Cart)= 0.00463942 RMS(Int)= 0.00030336 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00030331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030331 Iteration 1 RMS(Cart)= 0.04354759 RMS(Int)= 0.01340365 Iteration 2 RMS(Cart)= 0.01799061 RMS(Int)= 0.01492330 Iteration 3 RMS(Cart)= 0.00736298 RMS(Int)= 0.01629104 Iteration 4 RMS(Cart)= 0.00300839 RMS(Int)= 0.01694198 Iteration 5 RMS(Cart)= 0.00122880 RMS(Int)= 0.01722108 Iteration 6 RMS(Cart)= 0.00050188 RMS(Int)= 0.01733715 Iteration 7 RMS(Cart)= 0.00020498 RMS(Int)= 0.01738489 Iteration 8 RMS(Cart)= 0.00008372 RMS(Int)= 0.01740444 Iteration 9 RMS(Cart)= 0.00003419 RMS(Int)= 0.01741244 Iteration 10 RMS(Cart)= 0.00001397 RMS(Int)= 0.01741571 Iteration 11 RMS(Cart)= 0.00000570 RMS(Int)= 0.01741704 Iteration 12 RMS(Cart)= 0.00000233 RMS(Int)= 0.01741759 Iteration 13 RMS(Cart)= 0.00000095 RMS(Int)= 0.01741781 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68049 -0.00048 -0.00097 -0.00002 0.00489 2.68538 R2 2.07699 -0.00028 -0.00108 0.00001 0.00531 2.08230 R3 2.07618 -0.00053 -0.00101 -0.00001 0.00510 2.08129 R4 2.06327 -0.00007 -0.00010 0.00000 0.00049 2.06376 R5 2.58388 -0.00009 -0.00006 0.00006 0.00007 2.58394 R6 2.65147 -0.00010 -0.00050 -0.00006 0.00108 2.65256 R7 2.64546 0.00013 -0.00032 0.00000 -0.00016 2.64530 R8 2.62726 -0.00023 -0.00018 0.00006 0.00062 2.62788 R9 2.05162 0.00003 0.00000 -0.00001 0.00004 2.05167 R10 2.64422 0.00017 0.00036 -0.00006 0.00020 2.64442 R11 2.05423 -0.00006 -0.00015 0.00000 0.00076 2.05499 R12 2.63195 -0.00003 0.00011 0.00005 0.00089 2.63284 R13 2.05255 -0.00004 -0.00011 0.00001 0.00052 2.05307 R14 2.64352 -0.00005 -0.00012 0.00000 0.00063 2.64415 R15 2.05428 0.00000 0.00001 -0.00001 0.00000 2.05428 R16 2.04887 -0.00014 -0.00007 0.00000 0.00037 2.04925 A1 1.95165 -0.00095 -0.00021 0.00008 0.00068 1.95233 A2 1.94625 0.00085 -0.00017 -0.00005 0.00105 1.94731 A3 1.84904 0.00002 0.00050 -0.00012 -0.00191 1.84714 A4 1.90336 0.00006 -0.00011 0.00007 0.00020 1.90356 A5 1.90269 0.00055 -0.00002 -0.00003 0.00021 1.90290 A6 1.90959 -0.00054 0.00002 0.00005 -0.00032 1.90926 A7 2.06265 0.00081 0.00028 0.00000 -0.00140 2.06125 A8 2.01801 -0.00065 -0.00014 0.00000 -0.00019 2.01782 A9 2.17373 0.00056 -0.00025 -0.00004 -0.00024 2.17349 A10 2.09040 0.00015 0.00143 0.00002 0.00045 2.09084 A11 2.09530 -0.00007 -0.00078 -0.00001 -0.00006 2.09523 A12 2.06699 0.00006 0.00032 0.00005 0.00017 2.06715 A13 2.12090 0.00001 0.00046 -0.00003 -0.00011 2.12080 A14 2.10413 0.00004 -0.00004 0.00000 -0.00029 2.10384 A15 2.08330 -0.00006 0.00002 -0.00003 0.00036 2.08365 A16 2.09575 0.00002 0.00001 0.00003 -0.00007 2.09569 A17 2.08002 -0.00001 0.00030 0.00001 0.00014 2.08016 A18 2.10150 0.00001 -0.00010 0.00000 -0.00035 2.10115 A19 2.10165 0.00000 -0.00019 -0.00001 0.00021 2.10186 A20 2.11104 0.00001 -0.00011 -0.00001 0.00025 2.11129 A21 2.09547 0.00002 0.00004 0.00004 -0.00013 2.09533 A22 2.07667 -0.00003 0.00007 -0.00003 -0.00011 2.07656 A23 2.08535 -0.00012 -0.00071 -0.00001 -0.00048 2.08487 A24 2.11006 0.00025 0.00025 0.00014 0.00002 2.11009 A25 2.08777 -0.00013 0.00046 -0.00013 0.00045 2.08822 D1 -1.16283 0.00076 -0.00053 0.00069 -0.00069 -1.16352 D2 0.97345 0.00076 -0.00095 0.00080 0.00083 0.97428 D3 3.04959 0.00060 -0.00070 0.00076 -0.00015 3.04944 D4 -3.14159 0.00134 0.17450 0.00000 0.00000 -3.14159 D5 0.04971 -0.00010 0.12011 0.00036 -0.00055 0.04917 D6 -3.10966 -0.00098 -0.02654 0.00031 0.00002 -3.10964 D7 0.03379 -0.00096 -0.03040 0.00035 0.00044 0.03423 D8 -0.01524 0.00040 0.02507 -0.00004 0.00051 -0.01472 D9 3.12821 0.00042 -6.26083 0.00000 0.00094 3.12915 D10 3.10766 0.00102 0.03116 -0.00031 0.00000 3.10766 D11 -0.03312 0.00101 0.03394 -0.00023 -0.00010 -0.03322 D12 0.01771 -0.00045 -0.02534 0.00007 -0.00055 0.01716 D13 -3.12308 -0.00046 6.25948 0.00015 -0.00065 -3.12372 D14 0.00335 -0.00007 -0.00965 -0.00001 -0.00012 0.00323 D15 -3.13585 -0.00015 6.27521 0.00002 0.00008 -3.13578 D16 -3.14016 -0.00009 6.27638 -0.00004 -0.00055 -3.14072 D17 0.00382 -0.00017 -0.00285 -0.00001 -0.00036 0.00346 D18 0.00594 -0.00022 -0.00535 0.00002 -0.00026 0.00568 D19 -3.14039 -0.00006 0.00149 -0.00003 0.00036 -3.14003 D20 -3.13807 -0.00013 6.27386 -0.00001 -0.00045 -3.13852 D21 -0.00121 0.00003 -0.00135 -0.00006 0.00017 -0.00104 D22 -0.00335 0.00017 0.00495 0.00001 0.00023 -0.00312 D23 3.13444 0.00021 -6.27339 -0.00002 0.00038 3.13482 D24 -3.14021 0.00000 6.28016 0.00006 -0.00039 -3.14060 D25 -0.00242 0.00004 0.00182 0.00004 -0.00024 -0.00266 D26 -0.00848 0.00017 0.01042 -0.00005 0.00017 -0.00831 D27 3.13231 0.00018 0.00768 -0.00014 0.00027 3.13258 D28 3.13688 0.00013 -6.27529 -0.00003 0.00002 3.13690 D29 -0.00551 0.00014 0.00400 -0.00011 0.00012 -0.00539 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.006960 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-2.220690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120489 -0.317869 0.135452 2 8 0 0.239217 0.613532 1.146623 3 6 0 1.321199 0.326024 1.931695 4 6 0 1.629734 1.281033 2.913053 5 6 0 2.734688 1.100050 3.737751 6 6 0 3.549861 -0.028620 3.596933 7 6 0 3.245445 -0.968201 2.614269 8 6 0 2.139046 -0.799125 1.774553 9 1 0 1.926795 -1.539634 1.011303 10 1 0 3.872775 -1.847029 2.488336 11 1 0 4.411676 -0.168228 4.243564 12 1 0 2.960598 1.843995 4.498058 13 1 0 0.987182 2.151002 3.007992 14 1 0 0.644149 -0.380455 -0.655505 15 1 0 -0.289830 -1.323062 0.552496 16 1 0 -1.050625 0.056588 -0.297325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421043 0.000000 3 C 2.391558 1.367364 0.000000 4 C 3.651689 2.345073 1.403673 0.000000 5 C 4.810310 3.630154 2.420517 1.390613 0.000000 6 C 5.053413 4.168542 2.804590 2.422761 1.399369 7 C 4.230482 3.700442 2.417364 2.785471 2.408474 8 C 2.832624 2.449336 1.399831 2.425415 2.795676 9 H 2.539920 2.739043 2.166691 3.414829 3.879967 10 H 4.880630 4.588824 3.397433 3.872517 3.397287 11 H 6.118782 5.254674 3.891024 3.407318 2.162560 12 H 5.761865 4.489106 3.402659 2.144847 1.087454 13 H 3.946359 2.527441 2.144884 1.085695 2.165831 14 H 1.101908 2.097534 2.766065 4.057896 5.085562 15 H 1.101369 2.093628 2.686464 4.004780 5.016475 16 H 1.092093 2.014662 3.265987 4.357764 5.630207 6 7 8 9 10 6 C 0.000000 7 C 1.393237 0.000000 8 C 2.430051 1.399224 0.000000 9 H 3.406317 2.152876 1.084415 0.000000 10 H 2.154036 1.087079 2.147884 2.462308 0.000000 11 H 1.086437 2.157464 3.414512 4.301500 2.487892 12 H 2.160080 3.396799 3.883106 4.967410 4.300548 13 H 3.415396 3.870943 3.398737 4.300051 4.957918 14 H 5.162381 4.219432 2.883606 2.401484 4.739051 15 H 5.068274 4.107919 2.769002 2.273946 4.620530 16 H 6.028016 5.289970 3.898579 3.622907 5.968545 11 12 13 14 15 11 H 0.000000 12 H 2.493880 0.000000 13 H 4.316552 2.491771 0.000000 14 H 6.183864 6.072341 4.466224 0.000000 15 H 6.087838 6.013568 4.441773 1.794461 0.000000 16 H 7.106823 6.502341 4.411842 1.786493 1.790095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0316145 1.5589678 1.1994087 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0367792900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.771069177 A.U. after 8 cycles Convg = 0.9289D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550913 -0.000528378 0.000569016 2 8 -0.001365418 -0.002745871 -0.000033619 3 6 0.003429672 0.002921158 -0.003239049 4 6 -0.000718191 -0.000804870 0.000724979 5 6 -0.000789802 -0.000202019 0.000301595 6 6 0.000215654 -0.000240955 -0.000274189 7 6 -0.000299252 0.000083597 0.000362803 8 6 -0.000396135 -0.000668466 0.000794812 9 1 0.000327013 0.000166346 0.000198033 10 1 -0.000007322 0.000006052 -0.000013212 11 1 -0.000140671 0.000007289 -0.000203110 12 1 -0.000056183 -0.000134071 -0.000347426 13 1 0.000095335 0.000088028 -0.000121067 14 1 -0.000772053 0.000141723 0.002221779 15 1 -0.000261393 0.002137990 -0.001088462 16 1 0.000187833 -0.000227556 0.000147119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429672 RMS 0.001090498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002323424 RMS 0.000651301 Search for a local minimum. Step number 2 out of a maximum of 80 on scan point 37 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 2.23D-05 DEPred=-2.22D-05 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.79D-03 DXMaxT set to 1.10D-01 ITU= -1 0 Eigenvalues --- 0.00802 0.01740 0.01805 0.01832 0.02232 Eigenvalues --- 0.02315 0.02547 0.02733 0.02769 0.02930 Eigenvalues --- 0.09735 0.10449 0.12350 0.12596 0.13479 Eigenvalues --- 0.14055 0.15695 0.15838 0.18751 0.19236 Eigenvalues --- 0.20355 0.20676 0.22037 0.23559 0.27018 Eigenvalues --- 0.31678 0.33555 0.34000 0.34458 0.35138 Eigenvalues --- 0.35203 0.35327 0.35460 0.36003 0.37275 Eigenvalues --- 0.39841 0.42422 0.45480 0.47198 0.48338 Eigenvalues --- 0.502411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.98780996D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.20476 1.20476 Iteration 1 RMS(Cart)= 0.02585497 RMS(Int)= 0.00071472 Iteration 2 RMS(Cart)= 0.00080197 RMS(Int)= 0.00007918 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00007918 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68538 -0.00224 -0.00589 -0.00109 -0.00698 2.67841 R2 2.08230 -0.00214 -0.00640 -0.00007 -0.00647 2.07583 R3 2.08129 -0.00232 -0.00615 0.00084 -0.00530 2.07598 R4 2.06376 -0.00030 -0.00059 -0.00029 -0.00087 2.06289 R5 2.58394 0.00001 -0.00008 -0.00042 -0.00050 2.58344 R6 2.65256 -0.00060 -0.00131 0.00061 -0.00066 2.65190 R7 2.64530 0.00018 0.00019 -0.00051 -0.00028 2.64502 R8 2.62788 -0.00055 -0.00075 -0.00073 -0.00148 2.62640 R9 2.05167 0.00000 -0.00005 0.00004 -0.00001 2.05165 R10 2.64442 0.00006 -0.00024 0.00091 0.00063 2.64505 R11 2.05499 -0.00035 -0.00092 0.00006 -0.00086 2.05413 R12 2.63284 -0.00053 -0.00107 -0.00022 -0.00134 2.63150 R13 2.05307 -0.00023 -0.00063 -0.00002 -0.00065 2.05242 R14 2.64415 -0.00035 -0.00076 0.00058 -0.00018 2.64397 R15 2.05428 -0.00001 0.00000 0.00005 0.00005 2.05433 R16 2.04925 -0.00032 -0.00045 -0.00043 -0.00088 2.04837 A1 1.95233 -0.00117 -0.00082 -0.00193 -0.00275 1.94958 A2 1.94731 0.00056 -0.00127 0.00318 0.00192 1.94922 A3 1.84714 0.00027 0.00230 -0.00101 0.00128 1.84842 A4 1.90356 0.00015 -0.00024 -0.00017 -0.00042 1.90315 A5 1.90290 0.00061 -0.00026 0.00349 0.00323 1.90614 A6 1.90926 -0.00041 0.00039 -0.00360 -0.00321 1.90605 A7 2.06125 0.00115 0.00168 0.00136 0.00305 2.06430 A8 2.01782 -0.00073 0.00023 -0.00250 -0.00268 2.01513 A9 2.17349 0.00077 0.00029 0.00320 0.00308 2.17656 A10 2.09084 0.00002 -0.00054 0.00141 0.00064 2.09149 A11 2.09523 -0.00006 0.00007 -0.00045 -0.00029 2.09494 A12 2.06715 0.00002 -0.00020 -0.00001 -0.00026 2.06690 A13 2.12080 0.00004 0.00013 0.00046 0.00055 2.12134 A14 2.10384 0.00013 0.00035 -0.00010 0.00025 2.10409 A15 2.08365 -0.00014 -0.00043 0.00006 -0.00037 2.08328 A16 2.09569 0.00001 0.00008 0.00005 0.00013 2.09582 A17 2.08016 -0.00003 -0.00017 -0.00002 -0.00023 2.07993 A18 2.10115 0.00008 0.00042 -0.00002 0.00041 2.10157 A19 2.10186 -0.00004 -0.00025 0.00006 -0.00018 2.10169 A20 2.11129 -0.00006 -0.00030 0.00066 0.00036 2.11165 A21 2.09533 0.00004 0.00016 -0.00013 0.00003 2.09536 A22 2.07656 0.00002 0.00014 -0.00052 -0.00039 2.07617 A23 2.08487 0.00000 0.00057 -0.00126 -0.00061 2.08426 A24 2.11009 0.00023 -0.00003 0.00191 0.00184 2.11193 A25 2.08822 -0.00024 -0.00055 -0.00064 -0.00123 2.08699 D1 -1.16352 0.00088 0.00083 0.09688 0.09771 -1.06581 D2 0.97428 0.00064 -0.00100 0.09757 0.09657 1.07085 D3 3.04944 0.00061 0.00018 0.09434 0.09452 -3.13922 D4 -3.14159 0.00134 0.00000 0.00000 0.00000 -3.14159 D5 0.04917 -0.00008 0.00066 -0.05007 -0.04941 -0.00024 D6 -3.10964 -0.00098 -0.00002 -0.03297 -0.03292 3.14063 D7 0.03423 -0.00097 -0.00053 -0.03426 -0.03472 -0.00049 D8 -0.01472 0.00039 -0.00062 0.01462 0.01399 -0.00073 D9 3.12915 0.00040 -0.00113 0.01334 0.01218 3.14134 D10 3.10766 0.00102 0.00000 0.03471 0.03477 -3.14075 D11 -0.03322 0.00101 0.00012 0.03364 0.03381 0.00059 D12 0.01716 -0.00044 0.00066 -0.01723 -0.01657 0.00059 D13 -3.12372 -0.00045 0.00078 -0.01829 -0.01753 -3.14125 D14 0.00323 -0.00006 0.00014 -0.00297 -0.00281 0.00042 D15 -3.13578 -0.00015 -0.00009 -0.00556 -0.00565 -3.14143 D16 -3.14072 -0.00008 0.00067 -0.00164 -0.00095 3.14152 D17 0.00346 -0.00017 0.00044 -0.00424 -0.00379 -0.00033 D18 0.00568 -0.00021 0.00031 -0.00595 -0.00564 0.00003 D19 -3.14003 -0.00006 -0.00044 -0.00100 -0.00144 -3.14147 D20 -3.13852 -0.00012 0.00055 -0.00334 -0.00278 -3.14130 D21 -0.00104 0.00003 -0.00020 0.00161 0.00142 0.00038 D22 -0.00312 0.00016 -0.00028 0.00323 0.00294 -0.00018 D23 3.13482 0.00020 -0.00046 0.00704 0.00658 3.14140 D24 -3.14060 0.00001 0.00047 -0.00172 -0.00126 3.14133 D25 -0.00266 0.00005 0.00028 0.00209 0.00238 -0.00028 D26 -0.00831 0.00017 -0.00021 0.00837 0.00817 -0.00013 D27 3.13258 0.00017 -0.00033 0.00942 0.00912 -3.14148 D28 3.13690 0.00013 -0.00002 0.00460 0.00457 3.14147 D29 -0.00539 0.00014 -0.00014 0.00565 0.00552 0.00013 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.126420 0.001800 NO RMS Displacement 0.025911 0.001200 NO Predicted change in Energy=-2.210349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127875 -0.319512 0.142613 2 8 0 0.227204 0.599515 1.161532 3 6 0 1.331960 0.330095 1.920401 4 6 0 1.629107 1.278415 2.911215 5 6 0 2.731351 1.098134 3.738368 6 6 0 3.553773 -0.025128 3.593222 7 6 0 3.254563 -0.962695 2.608041 8 6 0 2.148671 -0.796251 1.767288 9 1 0 1.936968 -1.540403 1.008098 10 1 0 3.883712 -1.840321 2.482587 11 1 0 4.414476 -0.163724 4.240971 12 1 0 2.951352 1.839415 4.502349 13 1 0 0.980492 2.143464 3.009731 14 1 0 0.665652 -0.417449 -0.610639 15 1 0 -0.356728 -1.312382 0.553313 16 1 0 -1.023256 0.088828 -0.329840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417352 0.000000 3 C 2.390322 1.367097 0.000000 4 C 3.647673 2.342570 1.403325 0.000000 5 C 4.807738 3.627597 2.419335 1.389829 0.000000 6 C 5.054493 4.167657 2.803742 2.422539 1.399701 7 C 4.234726 3.701053 2.416725 2.785067 2.407988 8 C 2.837167 2.450947 1.399684 2.425439 2.795239 9 H 2.550141 2.743371 2.167278 3.415021 3.879084 10 H 4.886837 4.589994 3.396793 3.872142 3.396975 11 H 6.119948 5.253449 3.889834 3.406801 2.162823 12 H 5.757595 4.485465 3.401019 2.143538 1.086998 13 H 3.938921 2.523304 2.144406 1.085687 2.165441 14 H 1.098483 2.089747 2.721938 4.025874 5.047570 15 H 1.098562 2.089559 2.723661 4.026845 5.048901 16 H 1.091632 2.012123 3.266318 4.353687 5.627263 6 7 8 9 10 6 C 0.000000 7 C 1.392531 0.000000 8 C 2.429604 1.399130 0.000000 9 H 3.404847 2.151655 1.083951 0.000000 10 H 2.153439 1.087104 2.147581 2.460464 0.000000 11 H 1.086092 2.156435 3.413658 4.299390 2.486886 12 H 2.160079 3.395903 3.882214 4.966078 4.299906 13 H 3.415411 3.870527 3.398563 4.300262 4.957531 14 H 5.115428 4.166491 2.827963 2.344691 4.684925 15 H 5.117626 4.169606 2.831459 2.349439 4.688513 16 H 6.029312 5.294958 3.904156 3.634199 5.975760 11 12 13 14 15 11 H 0.000000 12 H 2.494317 0.000000 13 H 4.316401 2.490912 0.000000 14 H 6.136462 6.038253 4.445726 0.000000 15 H 6.138618 6.039214 4.445787 1.789120 0.000000 16 H 7.108096 6.497085 4.403325 1.785379 1.785388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0376402 1.5590101 1.1996810 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1593199254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.771284893 A.U. after 11 cycles Convg = 0.8159D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073724 -0.000182515 -0.000094684 2 8 0.000228400 -0.000101635 0.000017324 3 6 -0.000065096 0.000298000 0.000214830 4 6 -0.000057043 -0.000108189 -0.000093632 5 6 0.000121110 -0.000046730 0.000028245 6 6 -0.000062618 0.000101832 0.000038945 7 6 -0.000005989 -0.000092476 -0.000069652 8 6 -0.000019475 0.000069210 0.000031109 9 1 -0.000077581 -0.000054769 -0.000075945 10 1 -0.000017275 0.000005406 -0.000005251 11 1 0.000004101 0.000008022 -0.000006095 12 1 -0.000009969 -0.000014452 -0.000009442 13 1 0.000009829 -0.000004714 -0.000002169 14 1 0.000001699 0.000038399 0.000073688 15 1 0.000074928 0.000116965 0.000026504 16 1 -0.000051297 -0.000032355 -0.000073773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298000 RMS 0.000088772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000412371 RMS 0.000088919 Search for a local minimum. Step number 3 out of a maximum of 80 on scan point 37 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-04 DEPred=-2.21D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.8443D-01 5.7212D-01 Trust test= 9.76D-01 RLast= 1.91D-01 DXMaxT set to 1.84D-01 ITU= 1 -1 0 Eigenvalues --- 0.00812 0.01745 0.01805 0.01831 0.02231 Eigenvalues --- 0.02317 0.02545 0.02733 0.02767 0.02925 Eigenvalues --- 0.09738 0.10447 0.12358 0.12596 0.13480 Eigenvalues --- 0.14061 0.15696 0.15838 0.18692 0.19275 Eigenvalues --- 0.20370 0.20698 0.22040 0.23559 0.27271 Eigenvalues --- 0.31687 0.33571 0.33992 0.34470 0.35138 Eigenvalues --- 0.35203 0.35327 0.35460 0.36040 0.37303 Eigenvalues --- 0.39844 0.42428 0.45476 0.47203 0.48362 Eigenvalues --- 0.502901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04810243D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97374 -0.02374 0.05000 Iteration 1 RMS(Cart)= 0.00177197 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67841 0.00010 -0.00006 0.00044 0.00038 2.67879 R2 2.07583 -0.00005 -0.00010 -0.00013 -0.00023 2.07560 R3 2.07598 -0.00011 -0.00012 -0.00027 -0.00039 2.07559 R4 2.06289 0.00006 0.00000 0.00013 0.00013 2.06301 R5 2.58344 -0.00015 0.00001 -0.00023 -0.00022 2.58322 R6 2.65190 -0.00014 -0.00004 -0.00047 -0.00050 2.65140 R7 2.64502 -0.00007 0.00002 0.00013 0.00014 2.64516 R8 2.62640 0.00007 0.00001 0.00025 0.00026 2.62666 R9 2.05165 -0.00001 0.00000 -0.00001 -0.00001 2.05164 R10 2.64505 -0.00005 -0.00003 -0.00021 -0.00023 2.64482 R11 2.05413 -0.00002 -0.00002 -0.00004 -0.00006 2.05407 R12 2.63150 0.00007 -0.00001 0.00027 0.00026 2.63177 R13 2.05242 0.00000 -0.00001 0.00001 0.00000 2.05241 R14 2.64397 -0.00006 -0.00003 -0.00026 -0.00028 2.64369 R15 2.05433 -0.00001 0.00000 -0.00004 -0.00004 2.05429 R16 2.04837 0.00011 0.00000 0.00023 0.00023 2.04860 A1 1.94958 -0.00011 0.00004 -0.00074 -0.00070 1.94888 A2 1.94922 -0.00013 -0.00010 -0.00053 -0.00063 1.94859 A3 1.84842 0.00017 0.00006 0.00074 0.00080 1.84922 A4 1.90315 0.00004 0.00000 0.00010 0.00010 1.90325 A5 1.90614 0.00001 -0.00010 0.00033 0.00023 1.90637 A6 1.90605 0.00003 0.00010 0.00014 0.00025 1.90629 A7 2.06430 -0.00027 -0.00001 -0.00066 -0.00067 2.06363 A8 2.01513 0.00034 0.00008 0.00115 0.00124 2.01637 A9 2.17656 -0.00041 -0.00007 -0.00136 -0.00142 2.17514 A10 2.09149 0.00007 -0.00004 0.00022 0.00018 2.09167 A11 2.09494 -0.00005 0.00001 -0.00028 -0.00027 2.09468 A12 2.06690 0.00003 0.00000 0.00028 0.00028 2.06718 A13 2.12134 0.00002 -0.00001 -0.00001 -0.00002 2.12133 A14 2.10409 0.00000 0.00001 0.00011 0.00012 2.10420 A15 2.08328 0.00000 -0.00001 -0.00014 -0.00015 2.08313 A16 2.09582 0.00000 0.00000 0.00003 0.00003 2.09585 A17 2.07993 0.00001 0.00000 0.00014 0.00014 2.08007 A18 2.10157 -0.00001 0.00001 -0.00005 -0.00004 2.10152 A19 2.10169 0.00000 -0.00001 -0.00009 -0.00009 2.10159 A20 2.11165 -0.00006 -0.00002 -0.00033 -0.00035 2.11130 A21 2.09536 0.00004 0.00001 0.00013 0.00013 2.09550 A22 2.07617 0.00002 0.00002 0.00020 0.00022 2.07639 A23 2.08426 0.00003 0.00004 0.00015 0.00019 2.08445 A24 2.11193 -0.00007 -0.00005 -0.00052 -0.00057 2.11136 A25 2.08699 0.00004 0.00001 0.00037 0.00038 2.08738 D1 -1.06581 0.00004 -0.00253 0.00094 -0.00159 -1.06740 D2 1.07085 -0.00008 -0.00258 0.00015 -0.00243 1.06842 D3 -3.13922 -0.00002 -0.00247 0.00049 -0.00199 -3.14121 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.00024 0.00001 0.00132 -0.00087 0.00045 0.00021 D6 3.14063 0.00002 0.00086 -0.00022 0.00064 3.14127 D7 -0.00049 0.00001 0.00089 -0.00042 0.00047 -0.00002 D8 -0.00073 0.00001 -0.00039 0.00061 0.00021 -0.00052 D9 3.14134 0.00001 -0.00037 0.00041 0.00004 3.14138 D10 -3.14075 -0.00001 -0.00091 0.00021 -0.00071 -3.14146 D11 0.00059 -0.00001 -0.00088 0.00030 -0.00059 0.00001 D12 0.00059 -0.00001 0.00046 -0.00070 -0.00024 0.00035 D13 -3.14125 -0.00001 0.00049 -0.00061 -0.00012 -3.14137 D14 0.00042 -0.00001 0.00008 -0.00011 -0.00003 0.00040 D15 -3.14143 0.00000 0.00014 -0.00009 0.00006 -3.14137 D16 3.14152 0.00000 0.00005 0.00010 0.00015 -3.14151 D17 -0.00033 0.00001 0.00012 0.00012 0.00023 -0.00010 D18 0.00003 0.00000 0.00016 -0.00029 -0.00013 -0.00010 D19 -3.14147 0.00000 0.00002 -0.00031 -0.00029 3.14142 D20 -3.14130 -0.00001 0.00010 -0.00031 -0.00021 -3.14151 D21 0.00038 -0.00001 -0.00005 -0.00033 -0.00037 0.00001 D22 -0.00018 0.00001 -0.00009 0.00019 0.00010 -0.00008 D23 3.14140 0.00000 -0.00019 0.00017 -0.00002 3.14138 D24 3.14133 0.00001 0.00005 0.00021 0.00026 3.14159 D25 -0.00028 0.00000 -0.00005 0.00019 0.00014 -0.00014 D26 -0.00013 0.00000 -0.00022 0.00031 0.00008 -0.00005 D27 -3.14148 0.00000 -0.00025 0.00022 -0.00004 -3.14152 D28 3.14147 0.00001 -0.00012 0.00033 0.00021 -3.14151 D29 0.00013 0.00000 -0.00015 0.00024 0.00008 0.00021 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007352 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-1.068022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126572 -0.320175 0.142754 2 8 0 0.227044 0.600198 1.161246 3 6 0 1.331168 0.331334 1.921021 4 6 0 1.628888 1.279189 2.911732 5 6 0 2.731538 1.098064 3.738391 6 6 0 3.553346 -0.025414 3.592630 7 6 0 3.253358 -0.962874 2.607384 8 6 0 2.147222 -0.795511 1.767385 9 1 0 1.934291 -1.539160 1.007870 10 1 0 3.882078 -1.840711 2.481436 11 1 0 4.414400 -0.164370 4.239832 12 1 0 2.952095 1.839011 4.502493 13 1 0 0.980850 2.144606 3.010755 14 1 0 0.667469 -0.416781 -0.609950 15 1 0 -0.352838 -1.312954 0.554556 16 1 0 -1.022913 0.085550 -0.330285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417553 0.000000 3 C 2.389917 1.366980 0.000000 4 C 3.647855 2.343160 1.403059 0.000000 5 C 4.807161 3.627952 2.419038 1.389967 0.000000 6 C 5.052754 4.167409 2.803501 2.422633 1.399578 7 C 4.232185 3.700416 2.416792 2.785386 2.408098 8 C 2.834697 2.449998 1.399760 2.425403 2.794980 9 H 2.545880 2.741362 2.167106 3.414829 3.878956 10 H 4.883722 4.589140 3.396909 3.872441 3.397069 11 H 6.118067 5.253209 3.889592 3.406874 2.162685 12 H 5.757395 4.486033 3.400660 2.143547 1.086968 13 H 3.940426 2.524699 2.144341 1.085682 2.165551 14 H 1.098361 2.089343 2.721394 4.025281 5.046108 15 H 1.098357 2.089135 2.721541 4.025261 5.046106 16 H 1.091699 2.012939 3.266571 4.355170 5.628074 6 7 8 9 10 6 C 0.000000 7 C 1.392671 0.000000 8 C 2.429352 1.398980 0.000000 9 H 3.404959 2.151857 1.084074 0.000000 10 H 2.153629 1.087084 2.147566 2.460936 0.000000 11 H 1.086091 2.156504 3.413418 4.299600 2.487055 12 H 2.159962 3.395991 3.881925 4.965919 4.299988 13 H 3.415451 3.870844 3.398629 4.300085 4.957828 14 H 5.113035 4.163686 2.825744 2.341349 4.681662 15 H 5.113308 4.164289 2.826482 2.342567 4.682511 16 H 6.028576 5.292975 3.902082 3.629793 5.972872 11 12 13 14 15 11 H 0.000000 12 H 2.494166 0.000000 13 H 4.316395 2.490879 0.000000 14 H 6.133807 6.036985 4.446169 0.000000 15 H 6.134089 6.036859 4.445937 1.788918 0.000000 16 H 7.107236 6.498543 4.406510 1.785481 1.785430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0364600 1.5597786 1.2000669 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1872673520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD returned Info= 171 IAlg= 4 N= 136 NDim= 136 NE2= 245306 trying DSYEV. SCF Done: E(RB3LYP) = -346.771285902 A.U. after 8 cycles Convg = 0.4574D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042089 -0.000024258 0.000001011 2 8 0.000022432 -0.000003140 -0.000023819 3 6 0.000001600 0.000031963 -0.000006459 4 6 -0.000023416 -0.000019044 0.000002637 5 6 0.000030060 -0.000008360 -0.000000783 6 6 -0.000008975 0.000009626 0.000005824 7 6 0.000007734 -0.000011248 0.000009312 8 6 -0.000008729 0.000009570 -0.000006453 9 1 0.000010638 -0.000006221 0.000022386 10 1 -0.000008711 -0.000001799 0.000001419 11 1 0.000001302 0.000005341 0.000003777 12 1 0.000003465 -0.000000783 0.000001480 13 1 0.000006619 -0.000001218 -0.000002296 14 1 0.000008129 0.000005110 -0.000015457 15 1 -0.000002137 0.000003689 0.000008086 16 1 0.000002078 0.000010771 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042089 RMS 0.000013283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087566 RMS 0.000014534 Search for a local minimum. Step number 4 out of a maximum of 80 on scan point 37 out of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-06 DEPred=-1.07D-06 R= 9.45D-01 SS= 1.41D+00 RLast= 4.72D-03 DXNew= 3.1018D-01 1.4174D-02 Trust test= 9.45D-01 RLast= 4.72D-03 DXMaxT set to 1.84D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00804 0.01722 0.01803 0.01830 0.02231 Eigenvalues --- 0.02310 0.02542 0.02736 0.02766 0.02924 Eigenvalues --- 0.09779 0.10442 0.12333 0.12712 0.13495 Eigenvalues --- 0.13996 0.15706 0.15840 0.18737 0.19394 Eigenvalues --- 0.19912 0.20788 0.22043 0.23400 0.28122 Eigenvalues --- 0.32043 0.33586 0.33984 0.34528 0.35143 Eigenvalues --- 0.35205 0.35325 0.35448 0.36399 0.37258 Eigenvalues --- 0.39844 0.42477 0.45993 0.47160 0.48503 Eigenvalues --- 0.518041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.47284903D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93048 0.06600 -0.00027 0.00378 Iteration 1 RMS(Cart)= 0.00026587 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67879 0.00002 -0.00002 0.00005 0.00003 2.67882 R2 2.07560 0.00002 0.00002 0.00003 0.00005 2.07565 R3 2.07559 0.00000 0.00003 -0.00003 0.00000 2.07559 R4 2.06301 0.00000 -0.00001 0.00002 0.00001 2.06302 R5 2.58322 0.00003 0.00002 -0.00003 -0.00001 2.58321 R6 2.65140 0.00000 0.00003 -0.00004 0.00000 2.65139 R7 2.64516 0.00001 -0.00001 0.00002 0.00001 2.64518 R8 2.62666 0.00002 -0.00002 0.00006 0.00004 2.62670 R9 2.05164 -0.00001 0.00000 -0.00001 -0.00001 2.05163 R10 2.64482 -0.00002 0.00001 -0.00006 -0.00005 2.64477 R11 2.05407 0.00000 0.00000 0.00000 0.00001 2.05408 R12 2.63177 0.00000 -0.00002 0.00002 0.00001 2.63177 R13 2.05241 0.00000 0.00000 0.00001 0.00001 2.05242 R14 2.64369 0.00001 0.00002 0.00000 0.00002 2.64371 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.04860 -0.00001 -0.00001 -0.00001 -0.00002 2.04858 A1 1.94888 0.00000 0.00006 -0.00008 -0.00002 1.94886 A2 1.94859 0.00000 0.00003 -0.00007 -0.00004 1.94855 A3 1.84922 -0.00001 -0.00005 -0.00004 -0.00009 1.84913 A4 1.90325 0.00001 -0.00001 0.00011 0.00010 1.90335 A5 1.90637 0.00000 -0.00003 0.00001 -0.00002 1.90635 A6 1.90629 0.00001 0.00000 0.00006 0.00006 1.90635 A7 2.06363 0.00009 0.00004 0.00023 0.00027 2.06390 A8 2.01637 -0.00001 -0.00008 0.00010 0.00003 2.01640 A9 2.17514 0.00003 0.00009 -0.00003 0.00006 2.17520 A10 2.09167 -0.00002 -0.00002 -0.00007 -0.00009 2.09159 A11 2.09468 0.00001 0.00002 0.00002 0.00004 2.09472 A12 2.06718 0.00000 -0.00002 0.00002 0.00000 2.06718 A13 2.12133 -0.00001 0.00000 -0.00005 -0.00005 2.12128 A14 2.10420 0.00000 -0.00001 0.00003 0.00002 2.10422 A15 2.08313 0.00000 0.00001 -0.00001 0.00000 2.08313 A16 2.09585 -0.00001 0.00000 -0.00001 -0.00002 2.09583 A17 2.08007 -0.00001 -0.00001 -0.00002 -0.00003 2.08004 A18 2.10152 0.00000 0.00000 -0.00002 -0.00002 2.10150 A19 2.10159 0.00001 0.00001 0.00005 0.00005 2.10165 A20 2.11130 0.00000 0.00002 -0.00002 0.00000 2.11130 A21 2.09550 0.00000 -0.00001 0.00005 0.00004 2.09554 A22 2.07639 -0.00001 -0.00001 -0.00004 -0.00005 2.07634 A23 2.08445 0.00001 -0.00001 0.00006 0.00005 2.08450 A24 2.11136 0.00001 0.00003 0.00006 0.00010 2.11145 A25 2.08738 -0.00002 -0.00002 -0.00012 -0.00015 2.08723 D1 -1.06740 -0.00001 -0.00023 -0.00013 -0.00036 -1.06776 D2 1.06842 0.00000 -0.00017 -0.00010 -0.00027 1.06815 D3 -3.14121 0.00000 -0.00019 -0.00008 -0.00028 -3.14148 D4 -3.14159 0.00002 0.00000 0.00000 0.00000 -3.14159 D5 0.00021 0.00001 0.00014 -0.00016 -0.00001 0.00020 D6 3.14127 0.00000 0.00007 0.00014 0.00021 3.14148 D7 -0.00002 0.00000 0.00009 0.00004 0.00013 0.00011 D8 -0.00052 0.00001 -0.00007 0.00029 0.00022 -0.00030 D9 3.14138 0.00001 -0.00005 0.00019 0.00014 3.14152 D10 -3.14146 0.00000 -0.00007 -0.00005 -0.00012 -3.14158 D11 0.00001 0.00000 -0.00008 -0.00019 -0.00027 -0.00026 D12 0.00035 -0.00001 0.00008 -0.00021 -0.00013 0.00021 D13 -3.14137 -0.00001 0.00007 -0.00035 -0.00028 3.14153 D14 0.00040 0.00000 0.00001 -0.00016 -0.00015 0.00025 D15 -3.14137 0.00000 0.00002 -0.00003 -0.00001 -3.14139 D16 -3.14151 0.00000 -0.00001 -0.00005 -0.00006 -3.14157 D17 -0.00010 0.00000 0.00000 0.00008 0.00007 -0.00002 D18 -0.00010 0.00000 0.00003 -0.00005 -0.00002 -0.00011 D19 3.14142 0.00000 0.00002 -0.00007 -0.00005 3.14137 D20 -3.14151 0.00000 0.00003 -0.00018 -0.00015 3.14152 D21 0.00001 0.00000 0.00002 -0.00020 -0.00018 -0.00018 D22 -0.00008 0.00000 -0.00002 0.00013 0.00011 0.00003 D23 3.14138 0.00000 -0.00002 0.00010 0.00008 3.14145 D24 3.14159 0.00000 -0.00001 0.00015 0.00014 -3.14146 D25 -0.00014 0.00000 -0.00002 0.00013 0.00011 -0.00003 D26 -0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00008 D27 -3.14152 0.00000 -0.00003 0.00014 0.00011 -3.14141 D28 -3.14151 0.00000 -0.00003 0.00003 0.00000 -3.14151 D29 0.00021 0.00000 -0.00003 0.00017 0.00014 0.00035 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.697909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4176 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.367 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R8 R(4,5) 1.39 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3996 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R14 R(7,8) 1.399 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.6628 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.6459 -DE/DX = 0.0 ! ! A3 A(2,1,16) 105.9526 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0481 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.2269 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2226 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2374 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 115.5296 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6264 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.844 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0162 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.4407 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.5431 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.562 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3548 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0831 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1792 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4084 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4125 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9684 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0631 -DE/DX = 0.0 ! ! A22 A(8,7,10) 118.9685 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4302 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.9719 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5979 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -61.1575 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) 61.2159 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.978 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0118 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9814 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -0.0011 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0298 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 179.9877 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9924 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0004 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0199 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0127 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0226 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.9875 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.9954 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.0055 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0055 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9902 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0047 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0004 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0044 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9876 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -180.0002 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0081 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0029 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9957 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.995 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -346.77130-346.77108-346.77044-346.76947-346.76838 R1 1.41777 1.41805 1.41900 1.42051 1.42212 R2 1.09834 1.09808 1.09786 1.09760 1.09744 R3 1.09834 1.09854 1.09854 1.09848 1.09830 R4 1.09168 1.09177 1.09199 1.09228 1.09247 R5 1.36693 1.36727 1.36828 1.37011 1.37267 R6 1.40296 1.40280 1.40217 1.40112 1.39990 R7 1.39985 1.39974 1.39971 1.39965 1.39957 R8 1.39012 1.39026 1.39087 1.39186 1.39300 R9 1.08568 1.08568 1.08566 1.08564 1.08564 R10 1.39946 1.39944 1.39908 1.39848 1.39776 R11 1.08697 1.08697 1.08698 1.08697 1.08696 R12 1.39268 1.39278 1.39327 1.39405 1.39494 R13 1.08610 1.08610 1.08613 1.08617 1.08624 R14 1.39889 1.39881 1.39834 1.39761 1.39680 R15 1.08708 1.08709 1.08708 1.08707 1.08705 R16 1.08410 1.08424 1.08459 1.08500 1.08538 A1 111.65882 111.50565 111.38083 111.29442 111.21280 A2 111.65882 111.80941 111.95451 112.07158 112.21576 A3 105.94525 105.95815 106.00844 106.07826 106.11561 A4 109.04346 109.05397 109.05311 109.04443 109.03463 A5 109.22627 109.44060 109.55410 109.61313 109.60434 A6 109.22627 108.99072 108.80686 108.65520 108.57174 A7 118.25685 118.17427 118.01154 117.71389 117.25754 A8 115.55307 115.63590 115.88769 116.26818 116.72786 A9 124.62367 124.52401 124.24635 123.82155 123.31147 A10 119.82325 119.83964 119.86437 119.90872 119.96066 A11 120.02618 120.01417 119.98751 119.95025 119.91781 A12 118.44634 118.44676 118.47036 118.50732 118.54544 A13 121.52748 121.53900 121.54165 121.54134 121.53511 A14 120.56667 120.55760 120.54016 120.50717 120.45977 A15 119.33872 119.35138 119.37259 119.40505 119.44939 A16 120.09461 120.09023 120.08484 120.08362 120.08619 A17 119.16698 119.18380 119.22426 119.28909 119.36933 A18 120.41178 120.40257 120.38498 120.36278 120.33117 A19 120.42124 120.41355 120.39037 120.34758 120.29913 A20 120.97529 120.95473 120.89525 120.80750 120.70743 A21 120.05519 120.06068 120.06324 120.06065 120.05739 A22 118.96952 118.98459 119.04151 119.13183 119.23501 A23 119.44162 119.44794 119.48069 119.52403 119.57147 A24 120.99671 120.96199 120.81848 120.61713 120.39855 A25 119.56166 119.58987 119.69978 119.85707 120.02738 D1 -61.18694 -55.67665 -50.96524 -47.56503 -47.23011 D2 61.18694 66.70874 71.43303 74.84338 75.20979 D3 180.00000-174.67250-170.06034-166.72640-166.35886 D4 180.00000 170.00003 160.00003 150.00004 140.00005 D5 0.00000 -9.75398 -19.53924 -29.54562 -39.97244 D6 180.00000 179.66482 179.34864 179.00764 178.58663 D7 0.00000 -0.23576 -0.40391 -0.61819 -0.95463 D8 0.00000 -0.56883 -1.09053 -1.42781 -1.43990 D9 180.00000 179.53059 179.15691 178.94636 179.01883 D10 180.00000-179.81493-179.65105-179.43673-179.07473 D11 0.00000 0.02321 -0.02511 0.07876 0.33866 D12 0.00000 0.44075 0.82692 1.03329 0.95363 D13 180.00000-179.72111-179.54714-179.45122-179.63298 D14 0.00000 0.37803 0.72466 0.98887 1.08189 D15 180.00000-179.94500-179.84023-179.75370-179.70147 D16 180.00000-179.72453-179.53056-179.39693-179.39090 D17 0.00000 -0.04756 -0.09546 -0.13950 -0.17426 D18 0.00000 -0.05961 -0.09584 -0.15539 -0.23628 D19 180.00000 179.84192 179.67583 179.57478 179.54317 D20 180.00000-179.73419-179.52692-179.40778-179.44793 D21 0.00000 0.16733 0.24474 0.32239 0.33153 D22 0.00000 -0.06780 -0.16733 -0.24000 -0.25258 D23 180.00000 179.91632 179.83239 179.80960 179.90231 D24 180.00000-179.96932-179.93899-179.97022 179.96790 D25 0.00000 0.01481 0.06074 0.07939 0.12278 D26 0.00000 -0.12400 -0.20014 -0.20094 -0.10767 D27 180.00000-179.96438-179.83031-179.72016-179.52328 D28 180.00000 179.89171 179.80013 179.74991 179.73870 D29 0.00000 0.05132 0.16996 0.23069 0.32310 6 7 8 9 10 Eigenvalues -- -346.76746-346.76695-346.76669-346.76655-346.76650 R1 1.42314 1.42389 1.42423 1.42445 1.42463 R2 1.09785 1.09844 1.09885 1.09899 1.09892 R3 1.09799 1.09787 1.09837 1.09878 1.09896 R4 1.09249 1.09249 1.09258 1.09267 1.09267 R5 1.37615 1.37873 1.38051 1.38153 1.38188 R6 1.39849 1.39733 1.39678 1.39678 1.39736 R7 1.39939 1.39916 1.39859 1.39793 1.39718 R8 1.39427 1.39530 1.39583 1.39594 1.39561 R9 1.08566 1.08574 1.08588 1.08605 1.08625 R10 1.39693 1.39638 1.39628 1.39643 1.39680 R11 1.08695 1.08693 1.08692 1.08691 1.08692 R12 1.39594 1.39673 1.39709 1.39710 1.39674 R13 1.08630 1.08637 1.08643 1.08647 1.08648 R14 1.39594 1.39529 1.39512 1.39528 1.39568 R15 1.08703 1.08698 1.08696 1.08693 1.08693 R16 1.08570 1.08612 1.08635 1.08636 1.08621 A1 111.15013 111.11168 111.17395 111.30021 111.45499 A2 112.38235 112.23820 111.92543 111.63252 111.42572 A3 106.13309 106.27969 106.44465 106.53788 106.55182 A4 108.95300 108.81892 108.73066 108.69846 108.69650 A5 109.50690 109.43691 109.40161 109.37524 109.32541 A6 108.62949 108.88459 109.10771 109.24720 109.33910 A7 116.64137 115.85883 115.05367 114.50477 114.33078 A8 117.24964 117.98387 118.72711 119.33248 119.85331 A9 122.69487 121.82665 120.95718 120.27977 119.73951 A10 120.04564 120.15561 120.27859 120.35472 120.36949 A11 119.88225 119.80792 119.72121 119.66906 119.64744 A12 118.60129 118.70651 118.83007 118.95058 119.09478 A13 121.51461 121.48315 121.44496 121.37490 121.25128 A14 120.39558 120.34967 120.31287 120.28602 120.28584 A15 119.50281 119.55744 119.59847 119.63310 119.64569 A16 120.09875 120.09171 120.08839 120.08087 120.06790 A17 119.46393 119.57429 119.67790 119.74522 119.76113 A18 120.29757 120.23826 120.18716 120.14641 120.12259 A19 120.23850 120.18713 120.13412 120.10728 120.11500 A20 120.60969 120.48606 120.37969 120.31510 120.29248 A21 120.04344 120.04427 120.04460 120.04665 120.06484 A22 119.34596 119.46743 119.57350 119.63687 119.64218 A23 119.59588 119.62283 119.62752 119.62887 119.64315 A24 120.19348 119.86523 119.51275 119.24751 119.06879 A25 120.20527 120.50346 120.85064 121.11539 121.28147 D1 -52.78349 -59.39848 -61.82255 -61.60011 -60.79882 D2 69.62441 62.70434 59.98938 60.05383 60.81633 D3 -171.77132-178.36945 179.11493 179.24228-179.99114 D4 130.00002 120.00001 110.00002 99.99998 90.00003 D5 -51.14216 -62.11494 -72.21021 -82.08250 -92.22432 D6 177.90814 177.43753 177.49168 177.70675 177.77566 D7 -1.60462 -2.00599 -1.81312 -1.45549 -1.30902 D8 -0.98144 -0.48426 -0.31355 -0.20917 0.01421 D9 179.50579-179.92778-179.61834-179.37141-179.07047 D10 -178.35293-177.85162-177.81712-177.88747-177.75667 D11 0.80663 1.09459 1.09529 1.08059 1.32111 D12 0.47403 -0.01165 -0.06149 0.00860 0.00732 D13 179.63359 178.93457 178.85092 178.97667 179.08511 D14 0.92752 0.73032 0.56586 0.37797 0.10300 D15 -179.68649-179.66466-179.62273-179.58513-179.62117 D16 -179.57427-179.84201 179.85198 179.51934 179.16744 D17 -0.18828 -0.23699 -0.33661 -0.44376 -0.55674 D18 -0.36335 -0.47660 -0.44069 -0.34511 -0.24090 D19 179.61351 179.73016 179.88678-179.96700-179.82910 D20 -179.74568 179.92050 179.74883 179.61782 179.48211 D21 0.23119 0.12726 0.07630 -0.00406 -0.10609 D22 -0.14807 -0.02416 0.06197 0.14264 0.26266 D23 -179.79953-179.47700-179.39449-179.42842-179.47912 D24 179.87505 179.76919 179.73468 179.76467 179.85089 D25 0.22359 0.31635 0.27821 0.19361 0.10911 D26 0.09151 0.26672 0.18773 0.02483 -0.14626 D27 -179.06795-178.67265-178.70981-178.92348-179.20310 D28 179.74538 179.72270 179.64676 179.59765 179.59662 D29 0.58592 0.78333 0.74921 0.64933 0.53978 11 12 13 14 15 Eigenvalues -- -346.76656-346.76674-346.76703-346.76763-346.76858 R1 1.42439 1.42427 1.42377 1.42306 1.42214 R2 1.09869 1.09817 1.09781 1.09807 1.09834 R3 1.09899 1.09872 1.09828 1.09767 1.09737 R4 1.09263 1.09254 1.09245 1.09246 1.09243 R5 1.38151 1.38023 1.37829 1.37542 1.37233 R6 1.39813 1.39882 1.39936 1.39962 1.39981 R7 1.39670 1.39681 1.39757 1.39873 1.39994 R8 1.39523 1.39508 1.39537 1.39603 1.39675 R9 1.08638 1.08633 1.08604 1.08565 1.08533 R10 1.39709 1.39703 1.39657 1.39577 1.39491 R11 1.08694 1.08696 1.08700 1.08704 1.08706 R12 1.39639 1.39628 1.39647 1.39704 1.39774 R13 1.08646 1.08641 1.08635 1.08629 1.08624 R14 1.39598 1.39580 1.39510 1.39402 1.39290 R15 1.08693 1.08692 1.08694 1.08695 1.08695 R16 1.08601 1.08584 1.08572 1.08567 1.08564 A1 111.68159 111.99186 112.29283 112.34530 112.14308 A2 111.27788 111.14706 111.11388 111.20161 111.27247 A3 106.52403 106.41042 106.24101 106.13657 106.14441 A4 108.69565 108.75323 108.84382 108.96449 109.03589 A5 109.22461 109.06213 108.82688 108.59717 108.57646 A6 109.38705 109.41684 109.44795 109.50806 109.58218 A7 114.58870 115.22204 116.04225 116.80228 117.31959 A8 120.40010 121.12796 122.01318 122.80240 123.34793 A9 119.20803 118.55216 117.77654 117.06764 116.57695 A10 120.34184 120.24650 120.11267 120.00366 119.94645 A11 119.63781 119.63697 119.62587 119.60270 119.56787 A12 119.29321 119.58929 119.95605 120.24485 120.43027 A13 121.06178 120.76697 120.41329 120.15150 120.00186 A14 120.31637 120.39523 120.51477 120.62906 120.71956 A15 119.62701 119.55600 119.44222 119.32249 119.22659 A16 120.05483 120.04563 120.03990 120.04567 120.05164 A17 119.73402 119.65452 119.54248 119.43741 119.35631 A18 120.11764 120.15206 120.19845 120.25658 120.30509 A19 120.14715 120.19235 120.25836 120.30567 120.33847 A20 120.30087 120.32769 120.36515 120.41346 120.47135 A21 120.08088 120.08326 120.09789 120.09924 120.09040 A22 119.61822 119.58889 119.53636 119.48644 119.43732 A23 119.66781 119.73542 119.83322 119.90528 119.92859 A24 118.94155 118.80713 118.68078 118.58074 118.53540 A25 121.38636 121.45499 121.48507 121.51376 121.53600 D1 -59.78266 -60.30269 -63.63382 -70.77540 -75.30225 D2 61.88638 61.56601 58.54180 51.65850 47.13054 D3 -178.96265-179.38872 177.50396 170.67792 166.28275 D4 80.00003 70.00001 59.99997 49.99996 39.99994 D5 -102.56350-113.10773-123.59102-134.09149-144.13502 D6 177.67733 177.41498 177.12931 176.84570 176.91800 D7 -1.35723 -1.64580 -2.07812 -2.80039 -3.07938 D8 0.27007 0.57499 0.80232 1.05300 1.18606 D9 -178.76450-178.48578-178.40511-178.59309-178.81131 D10 -177.47505-177.07773-176.79276-176.56233-176.70811 D11 1.78197 2.35904 2.86183 3.26786 3.26104 D12 -0.03705 -0.15720 -0.31261 -0.53335 -0.69420 D13 179.21997 179.27958 179.34198 179.29685 179.27496 D14 -0.18263 -0.45436 -0.61552 -0.78735 -0.85870 D15 -179.69656-179.80968-179.97366 179.81812 179.68119 D16 178.83444 178.59512 178.58823 178.85907 179.13869 D17 -0.67949 -0.76020 -0.76992 -0.53545 -0.32142 D18 -0.13682 -0.08324 -0.06182 -0.00181 0.03306 D19 -179.73894-179.70668-179.75690-179.79194-179.83468 D20 179.37502 179.26892 179.29249 179.38835 179.48873 D21 -0.22710 -0.35452 -0.40258 -0.40179 -0.37901 D22 0.37223 0.50566 0.55787 0.52990 0.46869 D23 -179.56532-179.63671-179.72503-179.80889-179.88447 D24 179.97423-179.87106-179.74724-179.68007-179.66361 D25 0.03668 -0.01342 -0.03014 -0.01886 -0.01677 D26 -0.28544 -0.38571 -0.37119 -0.26268 -0.13816 D27 -179.52380-179.80717 179.98415 179.91223 179.89363 D28 179.65240 179.75595 179.91012-179.92595-179.78730 D29 0.41404 0.33449 0.26547 0.24896 0.24450 16 17 18 19 20 Eigenvalues -- -346.76964-346.77052-346.77110-346.77130-346.77111 R1 1.42055 1.41904 1.41798 1.41756 1.41797 R2 1.09851 1.09855 1.09849 1.09836 1.09811 R3 1.09750 1.09780 1.09808 1.09831 1.09845 R4 1.09222 1.09197 1.09177 1.09170 1.09177 R5 1.36989 1.36822 1.36730 1.36699 1.36730 R6 1.39985 1.39983 1.39981 1.39981 1.39979 R7 1.40108 1.40214 1.40281 1.40304 1.40276 R8 1.39754 1.39827 1.39878 1.39898 1.39884 R9 1.08495 1.08455 1.08424 1.08414 1.08424 R10 1.39406 1.39329 1.39279 1.39262 1.39279 R11 1.08707 1.08708 1.08708 1.08708 1.08707 R12 1.39841 1.39905 1.39944 1.39957 1.39943 R13 1.08619 1.08614 1.08611 1.08610 1.08611 R14 1.39185 1.39087 1.39027 1.39006 1.39026 R15 1.08696 1.08697 1.08697 1.08697 1.08696 R16 1.08564 1.08566 1.08567 1.08567 1.08567 A1 112.00448 111.89470 111.77021 111.64801 111.53430 A2 111.33983 111.42388 111.51883 111.63919 111.77263 A3 106.10645 106.02762 105.97079 105.94909 105.96030 A4 109.03919 109.04817 109.05452 109.05738 109.05937 A5 108.66965 108.83185 109.03056 109.22669 109.39713 A6 109.59806 109.53225 109.41457 109.23897 109.03459 A7 117.70531 117.99149 118.13951 118.20457 118.15753 A8 123.81843 124.23078 124.50054 124.60360 124.51832 A9 116.17684 115.85156 115.64331 115.56137 115.62386 A10 119.90923 119.86855 119.84286 119.83503 119.84477 A11 119.51980 119.48044 119.45254 119.43975 119.44961 A12 120.62305 120.80984 120.94871 121.00482 120.96514 A13 119.85709 119.70968 119.59874 119.55542 119.58523 A14 120.81076 120.89130 120.94613 120.96632 120.94658 A15 119.13450 119.04661 118.98799 118.96662 118.98528 A16 120.05324 120.06142 120.06571 120.06706 120.06800 A17 119.28553 119.22746 119.18914 119.17667 119.18819 A18 120.34635 120.38900 120.41375 120.42161 120.41529 A19 120.36808 120.38354 120.39711 120.40172 120.39652 A20 120.51697 120.54536 120.56229 120.56670 120.56180 A21 120.08740 120.08294 120.07943 120.07835 120.07590 A22 119.39487 119.37125 119.35813 119.35495 119.36222 A23 119.94991 119.98274 120.00588 120.01552 120.00803 A24 118.50163 118.47006 118.44971 118.44044 118.44402 A25 121.54843 121.54714 121.54438 121.54404 121.54793 D1 -74.85917 -71.36229 -66.56962 -61.23595 -55.86122 D2 47.52722 51.01776 55.79778 61.13400 66.52540 D3 166.71247 170.12172 174.77714 179.95403-174.82160 D4 29.99995 19.99992 9.99997 0.00001 -9.99995 D5 -153.56673-162.56097-171.33337-179.99373 171.32137 D6 177.37580 178.12549 179.02906-179.99352-179.01610 D7 -2.71471 -1.94727 -0.99876 0.02077 1.03888 D8 1.06865 0.78318 0.41484 -0.00003 -0.38965 D9 -179.02186-179.28958-179.61298-179.98574 179.66533 D10 -177.25424-178.07351-179.01205 179.99479 179.00584 D11 2.80742 2.01382 1.05035 0.00403 -1.04742 D12 -0.67257 -0.51504 -0.27886 0.00073 0.26099 D13 179.38909 179.57230 179.78354-179.99003-179.79227 D14 -0.75224 -0.53704 -0.28103 -0.00252 0.26218 D15 179.69342 179.76055 179.87067-179.99806-179.87254 D16 179.33756 179.53491 179.74641 179.98340-179.79203 D17 -0.21678 -0.16750 -0.10189 -0.01214 0.07324 D18 0.03240 0.01625 0.00737 0.00430 -0.00249 D19 -179.89352-179.95625-179.98833 179.99756 179.99091 D20 179.58266 179.71566 179.85404 179.99979-179.86631 D21 -0.34326 -0.25684 -0.14165 -0.00695 0.12708 D22 0.37321 0.25931 0.13273 -0.00357 -0.13004 D23 -179.94546-179.98620 179.99224 179.97790 179.97698 D24 -179.70088-179.76818-179.87157-179.99683 179.87656 D25 -0.01956 -0.01369 -0.01206 -0.01536 -0.01642 D26 -0.05309 -0.00989 0.00303 0.00108 0.00082 D27 179.88332 179.90002 179.93865 179.99155-179.94423 D28 -179.73661-179.76612-179.85749-179.98052 179.89455 D29 0.19980 0.14379 0.07813 0.00995 -0.05049 21 22 23 24 25 Eigenvalues -- -346.77054-346.76965-346.76860-346.76764-346.76703 R1 1.41898 1.42059 1.42212 1.42312 1.42367 R2 1.09784 1.09755 1.09736 1.09764 1.09831 R3 1.09856 1.09848 1.09837 1.09802 1.09786 R4 1.09196 1.09223 1.09244 1.09246 1.09247 R5 1.36826 1.36982 1.37219 1.37538 1.37823 R6 1.39983 1.39984 1.39983 1.39967 1.39935 R7 1.40213 1.40116 1.40001 1.39875 1.39756 R8 1.39826 1.39757 1.39675 1.39597 1.39532 R9 1.08456 1.08496 1.08536 1.08565 1.08601 R10 1.39332 1.39404 1.39492 1.39580 1.39659 R11 1.08707 1.08706 1.08706 1.08704 1.08701 R12 1.39902 1.39846 1.39778 1.39702 1.39646 R13 1.08614 1.08618 1.08623 1.08629 1.08635 R14 1.39088 1.39176 1.39282 1.39400 1.39508 R15 1.08697 1.08696 1.08695 1.08694 1.08693 R16 1.08565 1.08564 1.08565 1.08568 1.08573 A1 111.43352 111.34417 111.27655 111.19173 111.12603 A2 111.88662 111.99658 112.14017 112.33371 112.31372 A3 106.01871 106.09550 106.14700 106.13264 106.23725 A4 109.05251 109.05288 109.03581 108.98319 108.84543 A5 109.52973 109.58892 109.58262 109.51545 109.43431 A6 108.83704 108.67887 108.57224 108.59639 108.80788 A7 117.99112 117.71563 117.33063 116.81018 116.09488 A8 124.25175 123.84067 123.35913 122.81623 122.03819 A9 115.83097 116.15962 116.56146 117.05120 117.74748 A10 119.86748 119.90335 119.94662 120.00103 120.11264 A11 119.48429 119.52596 119.56623 119.59681 119.61260 A12 120.80933 120.62348 120.43240 120.26249 119.96641 A13 119.70631 119.85052 120.00136 120.13950 120.41576 A14 120.88805 120.80717 120.71972 120.63808 120.52914 A15 119.04670 119.13018 119.22700 119.32010 119.43747 A16 120.06461 120.06122 120.05090 120.03881 120.03005 A17 119.22671 119.28467 119.35705 119.43447 119.54131 A18 120.38812 120.35494 120.30924 120.25872 120.19476 A19 120.38516 120.36036 120.33364 120.30658 120.26325 A20 120.54854 120.51995 120.47199 120.40917 120.35127 A21 120.07810 120.07738 120.09003 120.10596 120.10760 A22 119.37297 119.40196 119.43701 119.48395 119.54053 A23 119.98102 119.95156 119.92882 119.91237 119.84758 A24 118.47442 118.49851 118.53260 118.57718 118.66275 A25 121.54453 121.54991 121.53857 121.51019 121.48858 D1 -51.16933 -47.58569 -46.83820 -51.64578 -58.45393 D2 71.21751 74.81591 75.59536 70.79683 63.74755 D3 -170.27010-166.75564-165.99475-170.66631-177.40404 D4 -20.00006 -30.00005 -39.99993 -49.99995 -59.99995 D5 162.57892 153.58279 144.20060 134.17567 123.66529 D6 -178.08327-177.32626-176.83482-176.73780-177.01209 D7 2.01254 2.75147 3.13809 2.86455 2.15979 D8 -0.76018 -1.03616 -1.17117 -1.03217 -0.76205 D9 179.33563 179.04157 178.80174 178.57018 178.40982 D10 178.03505 177.21022 176.63079 176.46035 176.67665 D11 -2.02677 -2.83027 -3.33538 -3.35650 -2.94926 D12 0.49320 0.64293 0.67956 0.51231 0.26830 D13 -179.56862-179.39756-179.28660-179.30454-179.35761 D14 0.52917 0.74310 0.86873 0.79323 0.60740 D15 -179.76207-179.69181-179.69082-179.83715 179.94288 D16 -179.56556-179.33402-179.10430-178.80962-178.56069 D17 0.14319 0.23107 0.33616 0.56000 0.77479 D18 -0.02477 -0.04939 -0.06797 -0.03020 0.04211 D19 179.94903 179.90288 179.84211 179.79473 179.74350 D20 -179.73057-179.61045-179.50382-179.39529-179.28943 D21 0.24323 0.34182 0.40626 0.42964 0.41196 D22 -0.24951 -0.35320 -0.43359 -0.49821 -0.54224 D23 179.97641 179.95483 179.92607 179.85303 179.74238 D24 179.77670 179.69453 179.65635 179.67695 179.75657 D25 0.00261 0.00257 0.01602 0.02818 0.04119 D26 0.01521 0.05628 0.12763 0.25734 0.38751 D27 -179.92102-179.90196-179.90725-179.93131-179.99742 D28 179.79088 179.75032 179.77030 179.90828-179.89550 D29 -0.14535 -0.20793 -0.26457 -0.28038 -0.28043 26 27 28 29 30 Eigenvalues -- -346.76674-346.76657-346.76650-346.76654-346.76668 R1 1.42429 1.42441 1.42451 1.42440 1.42423 R2 1.09872 1.09892 1.09897 1.09872 1.09831 R3 1.09820 1.09867 1.09897 1.09897 1.09881 R4 1.09255 1.09264 1.09268 1.09266 1.09258 R5 1.38018 1.38153 1.38198 1.38164 1.38053 R6 1.39879 1.39810 1.39730 1.39680 1.39676 R7 1.39679 1.39660 1.39713 1.39787 1.39865 R8 1.39514 1.39520 1.39561 1.39588 1.39585 R9 1.08631 1.08638 1.08624 1.08606 1.08588 R10 1.39700 1.39710 1.39686 1.39654 1.39632 R11 1.08697 1.08694 1.08692 1.08691 1.08692 R12 1.39630 1.39632 1.39673 1.39699 1.39705 R13 1.08641 1.08645 1.08648 1.08647 1.08643 R14 1.39575 1.39598 1.39573 1.39535 1.39511 R15 1.08691 1.08691 1.08693 1.08694 1.08697 R16 1.08584 1.08598 1.08620 1.08636 1.08637 A1 111.15289 111.26041 111.41873 111.63247 111.91920 A2 112.00286 111.72492 111.46525 111.30939 111.17114 A3 106.41138 106.53028 106.55931 106.53104 106.43888 A4 108.74928 108.68681 108.68388 108.69518 108.73628 A5 109.40806 109.38682 109.34575 109.25441 109.11390 A6 109.05650 109.20090 109.32111 109.36892 109.40475 A7 115.23351 114.58858 114.29963 114.49511 115.04808 A8 121.15778 120.42801 119.84107 119.32540 118.73299 A9 118.52514 119.17508 119.73479 120.28067 120.95478 A10 120.24464 120.34573 120.38750 120.36095 120.27436 A11 119.62266 119.62034 119.63834 119.66592 119.72362 A12 119.60677 119.30873 119.08001 118.94884 118.83618 A13 120.76339 121.06280 121.27518 121.37978 121.43629 A14 120.41001 120.32673 120.28150 120.28471 120.31205 A15 119.54289 119.62717 119.65395 119.63977 119.60349 A16 120.04413 120.04409 120.06396 120.07550 120.08419 A17 119.65228 119.74218 119.77097 119.74714 119.67772 A18 120.14525 120.10362 120.11384 120.14006 120.18569 A19 120.20130 120.15268 120.11380 120.11177 120.13586 A20 120.31409 120.27729 120.28495 120.31504 120.37998 A21 120.09656 120.07925 120.05665 120.05311 120.04876 A22 119.58921 119.64345 119.65800 119.63056 119.56917 A23 119.75290 119.68605 119.63619 119.62521 119.63007 A24 118.78696 118.89593 119.05896 119.26077 119.52579 A25 121.45761 121.41384 121.29844 121.10610 120.83503 D1 -61.59233 -61.69920 -60.91636 -60.10645 -59.92789 D2 60.28322 59.97657 60.68488 61.54974 61.88489 D3 179.36919 179.15602 179.88236-179.29937-179.05385 D4 -70.00005 -80.00004 -89.99992-100.00001-110.00001 D5 113.08819 102.59282 92.19289 82.08091 72.23241 D6 -177.38136-177.67117-177.79305-177.70791-177.48273 D7 1.65175 1.30289 1.29363 1.45350 1.80901 D8 -0.52229 -0.29452 -0.00037 0.20946 0.30049 D9 178.51082 178.67954 179.08631 179.37086 179.59223 D10 177.04995 177.45098 177.75958 177.89218 177.80735 D11 -2.37981 -1.81639 -1.33191 -1.09562 -1.10368 D12 0.10908 0.04165 -0.03544 -0.00519 0.07405 D13 -179.32069-179.22571-179.12693-178.99300-178.83698 D14 0.41881 0.18079 -0.10618 -0.38297 -0.56019 D15 179.79311 179.66549 179.61307 179.57338 179.62610 D16 -178.60288-178.77483-179.17228-179.52344-179.83301 D17 0.77142 0.70987 0.54697 0.43292 0.35327 D18 0.09726 0.18463 0.24784 0.35114 0.44283 D19 179.70391 179.73670 179.81933 179.98150-179.86724 D20 -179.27390-179.29792-179.47025-179.60502-179.74435 D21 0.33275 0.25415 0.10124 0.02533 -0.05442 D22 -0.51499 -0.44000 -0.28402 -0.14493 -0.06463 D23 179.62523 179.51909 179.48513 179.44040 179.40658 D24 179.87858-179.99185-179.85551-179.77539-179.75472 D25 0.01881 -0.03275 -0.08635 -0.19006 -0.28350 D26 0.41213 0.32714 0.17811 -0.02723 -0.19239 D27 179.82626 179.57556 179.24871 178.94143 178.70407 D28 -179.72739-179.63213-179.59197-179.61431-179.66614 D29 -0.31325 -0.38371 -0.52137 -0.64565 -0.76968 31 32 33 34 35 Eigenvalues -- -346.76693-346.76744-346.76838-346.76947-346.77043 R1 1.42374 1.42311 1.42211 1.42057 1.41899 R2 1.09785 1.09795 1.09829 1.09847 1.09858 R3 1.09848 1.09778 1.09740 1.09753 1.09784 R4 1.09248 1.09251 1.09250 1.09228 1.09200 R5 1.37880 1.37605 1.37275 1.37015 1.36836 R6 1.39733 1.39851 1.39983 1.40107 1.40212 R7 1.39919 1.39945 1.39958 1.39967 1.39972 R8 1.39531 1.39424 1.39301 1.39184 1.39086 R9 1.08575 1.08567 1.08563 1.08563 1.08565 R10 1.39641 1.39694 1.39772 1.39846 1.39904 R11 1.08694 1.08696 1.08696 1.08696 1.08697 R12 1.39671 1.39590 1.39498 1.39408 1.39334 R13 1.08638 1.08631 1.08625 1.08619 1.08614 R14 1.39527 1.39597 1.39679 1.39763 1.39834 R15 1.08699 1.08703 1.08704 1.08706 1.08707 R16 1.08613 1.08570 1.08535 1.08495 1.08452 A1 112.24137 112.38101 112.21314 112.05974 111.94242 A2 111.10436 111.15043 111.20770 111.27954 111.38009 A3 106.27942 106.12341 106.12698 106.08450 106.01898 A4 108.81508 108.96258 109.02627 109.04435 109.04238 A5 108.89975 108.62260 108.57733 108.66576 108.81775 A6 109.43038 109.51451 109.60429 109.62445 109.55750 A7 115.85618 116.66361 117.26026 117.69991 118.01825 A8 118.00290 117.25149 116.71924 116.25857 115.87185 A9 121.80529 122.69980 123.30276 123.81520 124.24454 A10 120.15663 120.03936 119.97800 119.92476 119.88220 A11 119.80612 119.88425 119.90584 119.94045 119.97798 A12 118.71911 118.61139 118.56050 118.51593 118.47697 A13 121.47215 121.50225 121.53193 121.54254 121.54463 A14 120.34921 120.39730 120.45859 120.50560 120.53708 A15 119.56164 119.51268 119.46198 119.41850 119.38547 A16 120.08797 120.08690 120.07461 120.07162 120.07502 A17 119.57599 119.46451 119.38090 119.30083 119.23674 A18 120.24514 120.29721 120.32986 120.36070 120.38480 A19 120.17857 120.23826 120.28882 120.33789 120.37808 A20 120.48496 120.60728 120.69780 120.79782 120.88617 A21 120.04689 120.05222 120.06343 120.06761 120.06676 A22 119.46614 119.33968 119.23860 119.13455 119.04707 A23 119.62364 119.59978 119.56511 119.51743 119.47254 A24 119.86458 120.18781 120.36070 120.56620 120.76733 A25 120.50299 120.20699 120.07129 119.91447 119.75899 D1 -62.26260 -69.96314 -75.32921 -75.00601 -71.65469 D2 59.83220 52.45646 47.09423 47.38297 50.72044 D3 178.79115 171.44777 166.22704 166.55363 169.82563 D4 -120.00000-130.00005-140.00004-150.00004-160.00002 D5 62.15540 51.11333 39.97944 29.55793 19.56449 D6 -177.40827-177.90036-178.56657-179.00333-179.35796 D7 2.01247 1.57892 0.96286 0.62515 0.41040 D8 0.47326 1.01734 1.45322 1.42043 1.05723 D9 179.89401-179.50338-179.01734-178.95110-179.17441 D10 177.80544 178.36053 179.05300 179.42677 179.65403 D11 -1.12138 -0.79385 -0.32809 -0.07105 0.04364 D12 0.00641 -0.49608 -0.96816 -1.03064 -0.79789 D13 -178.92041-179.65046 179.65075 179.47154 179.59171 D14 -0.71591 -0.95579 -1.08513 -0.97576 -0.69999 D15 179.67946 179.68547 179.71322 179.77625 179.86784 D16 179.87971 179.58036 179.39978 179.40729 179.53893 D17 0.27508 0.22163 0.19813 0.15930 0.10676 D18 0.47508 0.37003 0.23103 0.14168 0.08432 D19 -179.72109-179.58615-179.53319-179.58139-179.69440 D20 -179.92238 179.72507 179.42778 179.38476 179.51258 D21 -0.11855 -0.23111 -0.33644 -0.33831 -0.26615 D22 0.00926 0.15532 0.25666 0.24902 0.17473 D23 179.49074 179.82293-179.89479-179.80770-179.84377 D24 -179.79470-179.88847-179.97902 179.97215 179.95348 D25 -0.31322 -0.22086 -0.13046 -0.08457 -0.06502 D26 -0.24846 -0.09102 0.11335 0.19726 0.18378 D27 178.67138 179.06319 179.49626 179.69840 179.79816 D28 -179.73293-179.76098-179.73644-179.74654-179.79790 D29 -0.81309 -0.60677 -0.35353 -0.24540 -0.18352 36 37 Eigenvalues -- -346.77107-346.77129 R1 1.41794 1.41755 R2 1.09853 1.09836 R3 1.09813 1.09836 R4 1.09178 1.09170 R5 1.36733 1.36698 R6 1.40281 1.40306 R7 1.39975 1.39976 R8 1.39022 1.38997 R9 1.08567 1.08568 R10 1.39942 1.39958 R11 1.08697 1.08697 R12 1.39285 1.39267 R13 1.08611 1.08609 R14 1.39882 1.39898 R15 1.08708 1.08708 R16 1.08418 1.08407 A1 111.81405 111.66281 A2 111.49977 111.64588 A3 105.96460 105.95263 A4 109.05175 109.04811 A5 109.01378 109.22687 A6 109.41467 109.22261 A7 118.19632 118.23736 A8 115.61720 115.52957 A9 124.53136 124.62642 A10 119.85099 119.84401 A11 120.00786 120.01620 A12 118.44976 118.44070 A13 121.54228 121.54309 A14 120.55572 120.56202 A15 119.36378 119.35484 A16 120.07982 120.08313 A17 119.19335 119.17916 A18 120.40206 120.40838 A19 120.40449 120.41246 A20 120.94712 120.96839 A21 120.06557 120.06310 A22 118.98731 118.96851 A23 119.44291 119.43021 A24 120.91753 120.97189 A25 119.63922 119.59789 D1 -66.61639 -61.15752 D2 55.76522 61.21592 D3 174.73054-179.97798 D4 -170.00001-179.99997 D5 9.75434 0.01183 D6 -179.67316 179.98137 D7 0.21458 -0.00113 D8 0.56017 -0.02982 D9 -179.55209 179.98767 D10 179.82243-179.99236 D11 0.03294 0.00043 D12 -0.43296 0.01991 D13 179.77755 180.01270 D14 -0.36076 0.02264 D15 179.93865-179.98746 D16 179.75505-179.99541 D17 0.05446 -0.00551 D18 0.03490 -0.00551 D19 -179.84734 179.99023 D20 179.73335 180.00466 D21 -0.14889 0.00039 D22 0.09178 -0.00443 D23 -179.91518 179.98762 D24 179.97402-180.00016 D25 -0.03294 -0.00812 D26 0.10830 -0.00285 D27 179.90052-179.99574 D28 -179.88481-179.99499 D29 -0.09260 0.01212 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126572 -0.320175 0.142754 2 8 0 0.227044 0.600198 1.161246 3 6 0 1.331168 0.331334 1.921021 4 6 0 1.628888 1.279189 2.911732 5 6 0 2.731538 1.098064 3.738391 6 6 0 3.553346 -0.025414 3.592630 7 6 0 3.253358 -0.962874 2.607384 8 6 0 2.147222 -0.795511 1.767385 9 1 0 1.934291 -1.539160 1.007870 10 1 0 3.882078 -1.840711 2.481436 11 1 0 4.414400 -0.164370 4.239832 12 1 0 2.952095 1.839011 4.502493 13 1 0 0.980850 2.144606 3.010755 14 1 0 0.667469 -0.416781 -0.609950 15 1 0 -0.352838 -1.312954 0.554556 16 1 0 -1.022913 0.085550 -0.330285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417553 0.000000 3 C 2.389917 1.366980 0.000000 4 C 3.647855 2.343160 1.403059 0.000000 5 C 4.807161 3.627952 2.419038 1.389967 0.000000 6 C 5.052754 4.167409 2.803501 2.422633 1.399578 7 C 4.232185 3.700416 2.416792 2.785386 2.408098 8 C 2.834697 2.449998 1.399760 2.425403 2.794980 9 H 2.545880 2.741362 2.167106 3.414829 3.878956 10 H 4.883722 4.589140 3.396909 3.872441 3.397069 11 H 6.118067 5.253209 3.889592 3.406874 2.162685 12 H 5.757395 4.486033 3.400660 2.143547 1.086968 13 H 3.940426 2.524699 2.144341 1.085682 2.165551 14 H 1.098361 2.089343 2.721394 4.025281 5.046108 15 H 1.098357 2.089135 2.721541 4.025261 5.046106 16 H 1.091699 2.012939 3.266571 4.355170 5.628074 6 7 8 9 10 6 C 0.000000 7 C 1.392671 0.000000 8 C 2.429352 1.398980 0.000000 9 H 3.404959 2.151857 1.084074 0.000000 10 H 2.153629 1.087084 2.147566 2.460936 0.000000 11 H 1.086091 2.156504 3.413418 4.299600 2.487055 12 H 2.159962 3.395991 3.881925 4.965919 4.299988 13 H 3.415451 3.870844 3.398629 4.300085 4.957828 14 H 5.113035 4.163686 2.825744 2.341349 4.681662 15 H 5.113308 4.164289 2.826482 2.342567 4.682511 16 H 6.028576 5.292975 3.902082 3.629793 5.972872 11 12 13 14 15 11 H 0.000000 12 H 2.494166 0.000000 13 H 4.316395 2.490879 0.000000 14 H 6.133807 6.036985 4.446169 0.000000 15 H 6.134089 6.036859 4.445937 1.788918 0.000000 16 H 7.107236 6.498543 4.406510 1.785481 1.785430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0364600 1.5597786 1.2000669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17466 -10.24325 -10.23953 -10.18755 -10.18624 Alpha occ. eigenvalues -- -10.18414 -10.17998 -10.17897 -1.06035 -0.84360 Alpha occ. eigenvalues -- -0.75152 -0.73982 -0.69123 -0.60416 -0.58553 Alpha occ. eigenvalues -- -0.53161 -0.48104 -0.47290 -0.46588 -0.44239 Alpha occ. eigenvalues -- -0.41857 -0.40882 -0.37242 -0.36236 -0.35276 Alpha occ. eigenvalues -- -0.32221 -0.31488 -0.24606 -0.21514 Alpha virt. eigenvalues -- 0.00402 0.01800 0.09145 0.10821 0.13257 Alpha virt. eigenvalues -- 0.14876 0.15680 0.16641 0.16895 0.17367 Alpha virt. eigenvalues -- 0.19111 0.20210 0.25699 0.30467 0.30849 Alpha virt. eigenvalues -- 0.34393 0.36208 0.46881 0.50516 0.52365 Alpha virt. eigenvalues -- 0.52416 0.55501 0.55580 0.58111 0.59660 Alpha virt. eigenvalues -- 0.60392 0.60955 0.61829 0.61897 0.62394 Alpha virt. eigenvalues -- 0.64107 0.66932 0.68578 0.74545 0.76024 Alpha virt. eigenvalues -- 0.83655 0.84316 0.84733 0.85266 0.85878 Alpha virt. eigenvalues -- 0.87026 0.91315 0.92232 0.93973 0.94959 Alpha virt. eigenvalues -- 0.96947 1.02780 1.04867 1.04961 1.09973 Alpha virt. eigenvalues -- 1.10849 1.17735 1.20827 1.25604 1.29174 Alpha virt. eigenvalues -- 1.32739 1.36880 1.42579 1.44499 1.45901 Alpha virt. eigenvalues -- 1.46140 1.49602 1.51725 1.52868 1.68774 Alpha virt. eigenvalues -- 1.76672 1.82190 1.83228 1.87682 1.89766 Alpha virt. eigenvalues -- 1.96181 1.96987 1.98112 2.01802 2.07093 Alpha virt. eigenvalues -- 2.08883 2.10328 2.14152 2.15458 2.15731 Alpha virt. eigenvalues -- 2.23529 2.24325 2.27464 2.31373 2.35422 Alpha virt. eigenvalues -- 2.37000 2.51775 2.54609 2.59448 2.62620 Alpha virt. eigenvalues -- 2.66517 2.67293 2.73237 2.74639 2.78754 Alpha virt. eigenvalues -- 2.88898 2.98861 3.17233 3.42698 4.05284 Alpha virt. eigenvalues -- 4.09514 4.12023 4.20307 4.30690 4.34486 Alpha virt. eigenvalues -- 4.43998 4.74284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892568 0.249647 -0.042948 0.004221 -0.000135 0.000006 2 O 0.249647 8.200735 0.278278 -0.054304 0.003060 0.000191 3 C -0.042948 0.278278 4.503779 0.541458 -0.012715 -0.039339 4 C 0.004221 -0.054304 0.541458 4.971694 0.541748 -0.037866 5 C -0.000135 0.003060 -0.012715 0.541748 4.848878 0.541720 6 C 0.000006 0.000191 -0.039339 -0.037866 0.541720 4.863940 7 C 0.000282 0.003828 0.001569 -0.037765 -0.026231 0.558180 8 C -0.006581 -0.061604 0.477860 -0.071603 -0.040175 -0.037162 9 H 0.006244 -0.007999 -0.046961 0.004670 0.000497 0.004494 10 H -0.000008 -0.000051 0.003189 0.000777 0.004703 -0.041630 11 H 0.000000 0.000002 0.000617 0.004611 -0.043587 0.360038 12 H 0.000003 -0.000060 0.004312 -0.041320 0.358731 -0.043875 13 H -0.000214 -0.000017 -0.037746 0.345300 -0.043556 0.005041 14 H 0.362387 -0.035657 -0.004331 0.000046 0.000000 -0.000007 15 H 0.362431 -0.035683 -0.004325 0.000046 0.000000 -0.000007 16 H 0.386208 -0.033735 0.003216 -0.000118 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000282 -0.006581 0.006244 -0.000008 0.000000 0.000003 2 O 0.003828 -0.061604 -0.007999 -0.000051 0.000002 -0.000060 3 C 0.001569 0.477860 -0.046961 0.003189 0.000617 0.004312 4 C -0.037765 -0.071603 0.004670 0.000777 0.004611 -0.041320 5 C -0.026231 -0.040175 0.000497 0.004703 -0.043587 0.358731 6 C 0.558180 -0.037162 0.004494 -0.041630 0.360038 -0.043875 7 C 4.856470 0.503003 -0.040789 0.356627 -0.043161 0.005011 8 C 0.503003 5.095709 0.353739 -0.039963 0.005061 0.000506 9 H -0.040789 0.353739 0.599664 -0.005864 -0.000171 0.000015 10 H 0.356627 -0.039963 -0.005864 0.599888 -0.005585 -0.000202 11 H -0.043161 0.005061 -0.000171 -0.005585 0.603473 -0.005553 12 H 0.005011 0.000506 0.000015 -0.000202 -0.005553 0.599773 13 H 0.000000 0.007564 -0.000162 0.000015 -0.000154 -0.006495 14 H -0.000155 0.004700 0.001788 0.000003 0.000000 0.000000 15 H -0.000154 0.004699 0.001781 0.000003 0.000000 0.000000 16 H 0.000001 0.000258 -0.000097 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000214 0.362387 0.362431 0.386208 2 O -0.000017 -0.035657 -0.035683 -0.033735 3 C -0.037746 -0.004331 -0.004325 0.003216 4 C 0.345300 0.000046 0.000046 -0.000118 5 C -0.043556 0.000000 0.000000 0.000003 6 C 0.005041 -0.000007 -0.000007 0.000000 7 C 0.000000 -0.000155 -0.000154 0.000001 8 C 0.007564 0.004700 0.004699 0.000258 9 H -0.000162 0.001788 0.001781 -0.000097 10 H 0.000015 0.000003 0.000003 0.000000 11 H -0.000154 0.000000 0.000000 0.000000 12 H -0.006495 0.000000 0.000000 0.000000 13 H 0.594231 0.000030 0.000030 -0.000031 14 H 0.000030 0.602355 -0.050111 -0.032051 15 H 0.000030 -0.050111 0.602347 -0.032061 16 H -0.000031 -0.032051 -0.032061 0.539733 Mulliken atomic charges: 1 1 C -0.214111 2 O -0.506632 3 C 0.374086 4 C -0.171594 5 C -0.132942 6 C -0.133726 7 C -0.136718 8 C -0.196015 9 H 0.129151 10 H 0.128097 11 H 0.124408 12 H 0.129154 13 H 0.136162 14 H 0.151002 15 H 0.151002 16 H 0.168672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256565 2 O -0.506632 3 C 0.374086 4 C -0.035431 5 C -0.003788 6 C -0.009317 7 C -0.008620 8 C -0.066863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2583.4089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1529 Y= -0.9620 Z= -0.8749 Tot= 1.3093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8977 YY= -45.4175 ZZ= -47.0861 XY= -1.5422 XZ= 2.3339 YZ= 1.7041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2361 YY= 0.7163 ZZ= -0.9524 XY= -1.5422 XZ= 2.3339 YZ= 1.7041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -251.3976 YYY= -15.3482 ZZZ= -303.7339 XYY= -81.5683 XXY= -13.9202 XXZ= -89.3910 XZZ= -71.5713 YZZ= 8.1840 YYZ= -96.6134 XYZ= 1.8520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1453.0482 YYYY= -258.0928 ZZZZ= -1815.6570 XXXY= -45.5043 XXXZ= -690.7590 YYYX= -9.6939 YYYZ= -82.1817 ZZZX= -690.2368 ZZZY= -29.8052 XXYY= -279.1970 XXZZ= -475.6131 YYZZ= -327.0387 XXYZ= -41.5695 YYXZ= -240.1628 ZZXY= 22.7336 N-N= 3.451872673520D+02 E-N=-1.496061126434D+03 KE= 3.434763330971D+02 B after Tr= -0.226392 0.615039 0.259173 Rot= 0.866432 -0.375267 0.000907 -0.329346 Ang= 59.91 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.4175526 B2=1.36698023 B3=1.40305919 B4=1.38996675 B5=1.39957778 B6=1.39267069 B7=1.39975966 B8=1.08407439 B9=1.08708358 B10=1.08609068 B11=1.08696817 B12=1.08568202 B13=1.09836145 B14=1.09835698 B15=1.09169886 A1=118.23736072 A2=115.52957244 A3=120.01620373 A4=120.56202176 A5=119.17915912 A6=119.84401024 A7=120.97189384 A8=120.06309657 A9=120.40838423 A10=120.08313443 A11=121.54309068 A12=111.66280647 A13=111.64587857 A14=105.95262783 D1=180. D2=179.98137056 D3=0.02263568 D4=-0.00550876 D5=-0.02982279 D6=-179.98729597 D7=179.98762098 D8=179.99022981 D9=-179.9953443 D10=-179.99541438 D11=-61.15752296 D12=61.21591883 D13=-179.97797868 1\1\GINC-COMPUTE-0-42\Scan\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\20-Jun-201 2\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\ \C7H8O\\0,1\C,-0.0546020221,-0.7701988885,0.0595097803\O,0.2990143514, 0.1501735582,1.078001502\C,1.403138401,-0.1186896005,1.8377762214\C,1. 7008579799,0.8291649812,2.828488001\C,2.8035080762,0.6480398654,3.6551 463483\C,3.6253159604,-0.475438417,3.5093852285\C,3.3253279009,-1.4128 977684,2.524139686\C,2.2191917336,-1.2455348745,1.6841409948\H,2.00626 09548,-1.9891841207,0.9246256499\H,3.9540482458,-2.2907351777,2.398191 558\H,4.4863697425,-0.6143942818,4.156587382\H,3.0240650506,1.38898716 77,4.4192481231\H,1.0528197011,1.6945818196,2.9275108406\H,0.739439041 5,-0.8668051348,-0.6931946026\H,-0.2808676399,-1.7629783233,0.47131180 82\H,-0.9509431834,-0.3644741849,-0.4135297301\\Version=EM64L-G09RevC. 01\HF=-346.7713004,-346.7710783,-346.7704393,-346.7694728,-346.768379, -346.76746,-346.7669483,-346.7666892,-346.7665461,-346.7665003,-346.76 65649,-346.7667371,-346.7670318,-346.7676309,-346.7685824,-346.7696357 ,-346.77052,-346.7711034,-346.7713047,-346.7711119,-346.7705382,-346.7 69652,-346.7686003,-346.7676417,-346.7670348,-346.7667355,-346.7665671 ,-346.7665046,-346.7665439,-346.7666796,-346.7669316,-346.7674429,-346 .7683776,-346.7694724,-346.7704312,-346.7710697,-346.7712859\RMSD=5.55 9e-09,9.815e-09,4.664e-09,3.337e-09,4.182e-09,9.086e-09,6.760e-09,2.87 7e-09,3.140e-09,9.152e-09,2.519e-09,8.008e-09,5.049e-09,7.354e-09,9.72 9e-09,3.232e-09,3.119e-09,4.414e-09,3.305e-09,6.243e-09,6.607e-09,6.46 3e-09,6.934e-09,6.854e-09,6.753e-09,4.861e-09,5.392e-09,6.119e-09,4.41 0e-09,8.487e-09,2.420e-09,7.464e-09,3.965e-09,2.900e-09,4.185e-09,6.03 4e-09,4.574e-09\PG=C01 [X(C7H8O1)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 2 hours 23 minutes 29.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 20 11:29:06 2012.