Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51484/Gau-31295.inp -scrdir=/home/scan-user-1/run/51484/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.415592.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ 1,5-hexadiene optimisation DFT/B3YLP anti2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.0137 3.70113 -1.0187 H -7.48053 4.16342 -1.82301 H -9.0837 3.70113 -1.0187 C -7.33842 3.11562 0. H -7.87159 2.65332 0.80431 C -5.79842 3.11562 0. H -5.44176 2.60952 -0.87267 H -5.44176 2.61291 0.87463 C -5.28509 4.56754 -0.00282 H -5.64335 5.0742 0.86888 H -5.64016 5.06968 -0.87842 C -3.74509 4.56755 0. H -3.21046 5.02932 -0.80364 C -3.06471 3.9847 1.01682 H -3.59382 3.52136 1.8232 H -1.99472 3.98787 1.01327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -120.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.8889 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.1111 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.8889 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.8889 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 59.8889 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.1111 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.1111 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.8889 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 59.8889 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 120.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -60.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -120.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 60.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.013698 3.701131 -1.018697 2 1 0 -7.480534 4.163425 -1.823011 3 1 0 -9.083698 3.701131 -1.018697 4 6 0 -7.338424 3.115617 0.000000 5 1 0 -7.871588 2.653323 0.804314 6 6 0 -5.798424 3.115617 0.000000 7 1 0 -5.441758 2.609520 -0.872672 8 1 0 -5.441757 2.612909 0.874628 9 6 0 -5.285091 4.567540 -0.002815 10 1 0 -5.643354 5.074198 0.868876 11 1 0 -5.640160 5.069681 -0.878418 12 6 0 -3.745094 4.567546 0.000000 13 1 0 -3.210462 5.029322 -0.803637 14 6 0 -3.064705 3.984700 1.016823 15 1 0 -3.593821 3.521356 1.823203 16 1 0 -1.994716 3.987869 1.013266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797823 2.733930 3.804822 2.148263 2.952672 8 H 3.373987 3.719942 4.246486 2.148263 2.431184 9 C 3.037759 2.880346 4.026425 2.514809 3.317476 10 H 3.326676 3.383932 4.157428 2.732077 3.290870 11 H 2.743409 2.258437 3.708175 2.733878 3.694543 12 C 4.473187 4.176147 5.503555 3.875580 4.619429 13 H 4.988128 4.474642 6.025384 4.620408 5.473296 14 C 5.358758 5.253204 6.360191 4.478159 4.992379 15 H 5.257759 5.367837 6.184454 4.184584 4.482288 16 H 6.359185 6.178146 7.380024 5.508425 6.030116 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.469538 1.070000 0.000000 11 H 2.148263 2.468154 3.024610 1.070000 1.747303 12 C 2.514809 2.733878 2.732078 1.540000 2.148263 13 H 3.317476 3.292247 3.692466 2.271265 2.952673 14 C 3.043428 3.333420 2.748164 2.511867 2.803270 15 H 2.889458 3.393237 2.267143 2.699859 2.742744 16 H 4.031839 4.163976 3.713735 3.492135 3.809661 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.431183 1.070000 0.000000 14 C 3.376698 1.355200 2.103938 0.000000 15 H 3.726066 2.107479 3.053066 1.070000 0.000000 16 H 4.247122 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640504 -0.441875 0.061555 2 1 0 -2.266965 -1.330755 0.525517 3 1 0 -3.657342 -0.399848 -0.268860 4 6 0 -1.830159 0.630884 -0.109023 5 1 0 -2.203698 1.519764 -0.572986 6 6 0 -0.366673 0.570397 0.366528 7 1 0 -0.341445 0.391074 1.421093 8 1 0 0.117047 1.500204 0.151178 9 6 0 0.364309 -0.570223 -0.365763 10 1 0 0.337402 -0.391894 -1.420455 11 1 0 -0.118243 -1.500276 -0.148863 12 6 0 1.828532 -0.628923 0.107741 13 1 0 2.203557 -1.517031 0.571984 14 6 0 2.643694 0.440386 -0.061540 15 1 0 2.274367 1.331231 -0.525104 16 1 0 3.660122 0.393655 0.269506 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3767755 1.6435017 1.5134082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3271659153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595925047 A.U. after 13 cycles Convg = 0.6816D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18513 -10.18505 -10.17944 -10.17922 -10.17184 Alpha occ. eigenvalues -- -10.17179 -0.80729 -0.75979 -0.70038 -0.63602 Alpha occ. eigenvalues -- -0.55688 -0.54306 -0.48721 -0.44617 -0.44284 Alpha occ. eigenvalues -- -0.40966 -0.38681 -0.37861 -0.36185 -0.34036 Alpha occ. eigenvalues -- -0.32163 -0.25122 -0.24013 Alpha virt. eigenvalues -- 0.01281 0.01988 0.10405 0.11568 0.14093 Alpha virt. eigenvalues -- 0.14787 0.16386 0.17425 0.19173 0.19557 Alpha virt. eigenvalues -- 0.21499 0.24139 0.25845 0.29706 0.29909 Alpha virt. eigenvalues -- 0.33160 0.36366 0.48631 0.52051 0.53144 Alpha virt. eigenvalues -- 0.54418 0.56134 0.56268 0.60099 0.62794 Alpha virt. eigenvalues -- 0.65448 0.66182 0.67521 0.67742 0.70207 Alpha virt. eigenvalues -- 0.72966 0.74757 0.80388 0.86558 0.86626 Alpha virt. eigenvalues -- 0.88605 0.89598 0.90632 0.91424 0.95459 Alpha virt. eigenvalues -- 0.96569 0.98586 1.00969 1.03196 1.11057 Alpha virt. eigenvalues -- 1.14107 1.20353 1.23502 1.25691 1.37669 Alpha virt. eigenvalues -- 1.41548 1.44118 1.48238 1.60056 1.65784 Alpha virt. eigenvalues -- 1.67926 1.74400 1.74721 1.83094 1.88371 Alpha virt. eigenvalues -- 1.94449 1.96189 1.99303 2.02645 2.06075 Alpha virt. eigenvalues -- 2.12409 2.16320 2.18936 2.22910 2.28925 Alpha virt. eigenvalues -- 2.32668 2.38450 2.38748 2.44197 2.51248 Alpha virt. eigenvalues -- 2.54099 2.66829 2.73167 2.77430 2.85062 Alpha virt. eigenvalues -- 2.86234 4.11775 4.14994 4.20081 4.28261 Alpha virt. eigenvalues -- 4.38794 4.53077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013747 0.373669 0.369417 0.670394 -0.047099 -0.042254 2 H 0.373669 0.570020 -0.041195 -0.041564 0.006019 -0.010497 3 H 0.369417 -0.041195 0.563407 -0.027281 -0.007353 0.004841 4 C 0.670394 -0.041564 -0.027281 4.862500 0.368891 0.356354 5 H -0.047099 0.006019 -0.007353 0.368891 0.593144 -0.045658 6 C -0.042254 -0.010497 0.004841 0.356354 -0.045658 5.028962 7 H -0.008723 0.002279 -0.000077 -0.031103 0.003935 0.376895 8 H 0.005050 0.000174 -0.000193 -0.029895 -0.004934 0.371888 9 C -0.010416 0.000376 0.000184 -0.045078 0.002545 0.381633 10 H 0.000217 0.000232 -0.000044 0.000290 0.000775 -0.038972 11 H 0.004887 0.003728 -0.000143 -0.006562 -0.000043 -0.037728 12 C 0.000434 -0.000227 0.000001 0.006516 -0.000131 -0.045056 13 H -0.000013 0.000013 0.000000 -0.000131 0.000002 0.002552 14 C -0.000003 -0.000003 0.000000 0.000425 -0.000013 -0.010269 15 H -0.000003 0.000000 0.000000 -0.000224 0.000012 0.000411 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000179 7 8 9 10 11 12 1 C -0.008723 0.005050 -0.010416 0.000217 0.004887 0.000434 2 H 0.002279 0.000174 0.000376 0.000232 0.003728 -0.000227 3 H -0.000077 -0.000193 0.000184 -0.000044 -0.000143 0.000001 4 C -0.031103 -0.029895 -0.045078 0.000290 -0.006562 0.006516 5 H 0.003935 -0.004934 0.002545 0.000775 -0.000043 -0.000131 6 C 0.376895 0.371888 0.381633 -0.038972 -0.037728 -0.045056 7 H 0.570211 -0.035610 -0.038960 0.006046 -0.005336 0.000280 8 H -0.035610 0.586886 -0.037719 -0.005281 0.005849 -0.006540 9 C -0.038960 -0.037719 5.028888 0.376822 0.371895 0.356306 10 H 0.006046 -0.005281 0.376822 0.570149 -0.035631 -0.031133 11 H -0.005336 0.005849 0.371895 -0.035631 0.586751 -0.029749 12 C 0.000280 -0.006540 0.356306 -0.031133 -0.029749 4.862242 13 H 0.000767 -0.000039 -0.045697 0.003938 -0.004954 0.368826 14 C 0.000217 0.004864 -0.042110 -0.008622 0.005016 0.670721 15 H 0.000227 0.003693 -0.010411 0.002266 0.000167 -0.041609 16 H -0.000043 -0.000142 0.004819 -0.000078 -0.000191 -0.027114 13 14 15 16 1 C -0.000013 -0.000003 -0.000003 0.000000 2 H 0.000013 -0.000003 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000131 0.000425 -0.000224 0.000001 5 H 0.000002 -0.000013 0.000012 0.000000 6 C 0.002552 -0.010269 0.000411 0.000179 7 H 0.000767 0.000217 0.000227 -0.000043 8 H -0.000039 0.004864 0.003693 -0.000142 9 C -0.045697 -0.042110 -0.010411 0.004819 10 H 0.003938 -0.008622 0.002266 -0.000078 11 H -0.004954 0.005016 0.000167 -0.000191 12 C 0.368826 0.670721 -0.041609 -0.027114 13 H 0.593880 -0.047318 0.006065 -0.007476 14 C -0.047318 5.013258 0.373599 0.369469 15 H 0.006065 0.373599 0.570299 -0.041242 16 H -0.007476 0.369469 -0.041242 0.563294 Mulliken atomic charges: 1 1 C -0.329305 2 H 0.136976 3 H 0.138436 4 C -0.083533 5 H 0.129907 6 C -0.293281 7 H 0.158996 8 H 0.141948 9 C -0.293078 10 H 0.159027 11 H 0.142044 12 C -0.083767 13 H 0.129586 14 C -0.329231 15 H 0.136750 16 H 0.138525 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053892 4 C 0.046374 6 C 0.007663 9 C 0.007994 12 C 0.045819 14 C -0.053956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 813.5899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0033 Y= 0.0006 Z= -0.0003 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3569 YY= -36.1111 ZZ= -39.5516 XY= -0.0764 XZ= 1.1911 YZ= -1.9421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3504 YY= 1.8954 ZZ= -1.5450 XY= -0.0764 XZ= 1.1911 YZ= -1.9421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0490 YYY= 0.0214 ZZZ= 0.0009 XYY= -0.0267 XXY= -0.0004 XXZ= 0.0038 XZZ= -0.0089 YZZ= 0.0012 YYZ= -0.0071 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.0203 YYYY= -147.1243 ZZZZ= -72.3807 XXXY= 2.7507 XXXZ= 26.1544 YYYX= -2.9296 YYYZ= -5.3113 ZZZX= -0.2085 ZZZY= -1.3010 XXYY= -169.5658 XXZZ= -173.9701 YYZZ= -38.1168 XXYZ= -9.1462 YYXZ= 1.0888 ZZXY= -0.8626 N-N= 2.163271659153D+02 E-N=-9.748221744479D+02 KE= 2.323724344531D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011462949 -0.019965165 0.033590446 2 1 0.001843140 0.005396609 -0.011152446 3 1 -0.011826427 0.002724250 -0.004149581 4 6 0.008795929 0.015520210 -0.036387406 5 1 -0.005388765 -0.005617480 0.010451537 6 6 -0.035893610 0.018779452 0.006342145 7 1 0.007857559 -0.010145232 -0.012295350 8 1 0.007676705 -0.009790190 0.011023022 9 6 0.036165299 -0.018989705 -0.005895711 10 1 -0.007876782 0.010139220 0.012303581 11 1 -0.007550231 0.009803194 -0.011007613 12 6 -0.008009956 -0.015170016 0.035797711 13 1 0.005141774 0.005751801 -0.010678615 14 6 -0.012388443 0.019681001 -0.033221115 15 1 -0.001808149 -0.005463437 0.011223585 16 1 0.011799010 -0.002654510 0.004055809 ------------------------------------------------------------------- Cartesian Forces: Max 0.036387406 RMS 0.015860454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019640813 RMS 0.007967281 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.45635110D-02 EMin= 2.36824080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08922690 RMS(Int)= 0.00189332 Iteration 2 RMS(Cart)= 0.00251321 RMS(Int)= 0.00021659 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00021657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01163 0.00000 0.03006 0.03006 2.05207 R2 2.02201 0.01183 0.00000 0.03058 0.03058 2.05258 R3 2.56096 -0.01960 0.00000 -0.03540 -0.03540 2.52556 R4 2.02201 0.01297 0.00000 0.03352 0.03352 2.05552 R5 2.91018 -0.00489 0.00000 -0.01630 -0.01630 2.89388 R6 2.02201 0.01746 0.00000 0.04512 0.04512 2.06713 R7 2.02201 0.01616 0.00000 0.04178 0.04178 2.06378 R8 2.91018 0.00808 0.00000 0.02694 0.02694 2.93712 R9 2.02201 0.01747 0.00000 0.04516 0.04516 2.06717 R10 2.02201 0.01611 0.00000 0.04164 0.04164 2.06364 R11 2.91018 -0.00525 0.00000 -0.01752 -0.01752 2.89266 R12 2.02201 0.01307 0.00000 0.03378 0.03378 2.05579 R13 2.56096 -0.01964 0.00000 -0.03546 -0.03546 2.52550 R14 2.02201 0.01172 0.00000 0.03028 0.03028 2.05229 R15 2.02201 0.01178 0.00000 0.03045 0.03045 2.05246 A1 2.09241 -0.00641 0.00000 -0.03673 -0.03675 2.05566 A2 2.09836 0.00282 0.00000 0.01615 0.01613 2.11449 A3 2.09241 0.00359 0.00000 0.02058 0.02056 2.11298 A4 2.09836 -0.00708 0.00000 -0.02832 -0.02833 2.07002 A5 2.09241 0.01667 0.00000 0.07106 0.07104 2.16346 A6 2.09241 -0.00959 0.00000 -0.04274 -0.04276 2.04966 A7 1.91063 -0.00322 0.00000 -0.00300 -0.00365 1.90698 A8 1.91063 -0.00292 0.00000 -0.00546 -0.00551 1.90513 A9 1.91063 0.01277 0.00000 0.06502 0.06451 1.97515 A10 1.91063 -0.00043 0.00000 -0.03650 -0.03684 1.87380 A11 1.91063 -0.00245 0.00000 -0.00334 -0.00408 1.90656 A12 1.91063 -0.00375 0.00000 -0.01673 -0.01710 1.89353 A13 1.91063 -0.00247 0.00000 -0.00366 -0.00437 1.90626 A14 1.91063 -0.00360 0.00000 -0.01563 -0.01599 1.89464 A15 1.91063 0.01263 0.00000 0.06433 0.06383 1.97446 A16 1.91063 -0.00044 0.00000 -0.03625 -0.03657 1.87406 A17 1.91063 -0.00316 0.00000 -0.00292 -0.00354 1.90709 A18 1.91063 -0.00295 0.00000 -0.00587 -0.00595 1.90468 A19 2.09241 -0.00936 0.00000 -0.04227 -0.04229 2.05013 A20 2.09836 0.01545 0.00000 0.06588 0.06587 2.16422 A21 2.09241 -0.00610 0.00000 -0.02361 -0.02362 2.06880 A22 2.09836 0.00290 0.00000 0.01662 0.01660 2.11496 A23 2.09241 0.00349 0.00000 0.01997 0.01996 2.11237 A24 2.09241 -0.00639 0.00000 -0.03659 -0.03661 2.05581 D1 3.14159 0.00089 0.00000 0.02342 0.02345 -3.11815 D2 0.00000 0.00061 0.00000 0.01278 0.01276 0.01276 D3 0.00000 0.00040 0.00000 0.01163 0.01166 0.01166 D4 3.14159 0.00012 0.00000 0.00099 0.00096 -3.14063 D5 -1.04720 -0.00147 0.00000 0.02215 0.02201 -1.02518 D6 3.14159 0.00281 0.00000 0.07203 0.07212 -3.06947 D7 1.04720 0.00137 0.00000 0.05605 0.05605 1.10325 D8 2.09439 -0.00176 0.00000 0.01155 0.01144 2.10583 D9 0.00000 0.00252 0.00000 0.06142 0.06154 0.06154 D10 -2.09440 0.00108 0.00000 0.04544 0.04548 -2.04892 D11 1.04526 -0.00234 0.00000 -0.03347 -0.03364 1.01162 D12 -1.04914 0.00192 0.00000 0.02273 0.02248 -1.02666 D13 3.13965 0.00001 0.00000 0.00011 0.00009 3.13975 D14 3.13965 0.00003 0.00000 0.00063 0.00063 3.14029 D15 1.04526 0.00429 0.00000 0.05684 0.05676 1.10202 D16 -1.04914 0.00238 0.00000 0.03421 0.03437 -1.01476 D17 -1.04914 -0.00429 0.00000 -0.05636 -0.05626 -1.10540 D18 3.13965 -0.00003 0.00000 -0.00015 -0.00014 3.13952 D19 1.04526 -0.00194 0.00000 -0.02278 -0.02253 1.02273 D20 2.09440 -0.00102 0.00000 -0.04352 -0.04357 2.05083 D21 -1.04720 -0.00128 0.00000 -0.05340 -0.05340 -1.10060 D22 -2.09440 0.00175 0.00000 -0.01039 -0.01029 -2.10469 D23 1.04720 0.00149 0.00000 -0.02027 -0.02013 1.02707 D24 0.00000 -0.00252 0.00000 -0.06017 -0.06028 -0.06028 D25 3.14159 -0.00279 0.00000 -0.07004 -0.07012 3.07148 D26 0.00000 -0.00059 0.00000 -0.01255 -0.01252 -0.01252 D27 -3.14159 -0.00013 0.00000 -0.00137 -0.00135 3.14025 D28 3.14159 -0.00086 0.00000 -0.02243 -0.02246 3.11913 D29 0.00000 -0.00039 0.00000 -0.01125 -0.01128 -0.01128 Item Value Threshold Converged? Maximum Force 0.019641 0.000450 NO RMS Force 0.007967 0.000300 NO Maximum Displacement 0.279935 0.001800 NO RMS Displacement 0.087991 0.001200 NO Predicted change in Energy=-7.925659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.105152 3.669137 -1.046378 2 1 0 -7.628670 4.122592 -1.910404 3 1 0 -9.190816 3.650359 -1.018678 4 6 0 -7.380769 3.139622 -0.055906 5 1 0 -7.900961 2.676309 0.779504 6 6 0 -5.849708 3.130595 -0.026286 7 1 0 -5.474792 2.604937 -0.909286 8 1 0 -5.511527 2.575601 0.851390 9 6 0 -5.230652 4.555402 0.022768 10 1 0 -5.606783 5.081288 0.905142 11 1 0 -5.566466 5.110619 -0.855581 12 6 0 -3.700295 4.545261 0.054944 13 1 0 -3.177854 5.009140 -0.778932 14 6 0 -2.977114 4.013618 1.045106 15 1 0 -3.454223 3.558314 1.907959 16 1 0 -1.891501 4.032090 1.017801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085909 0.000000 3 H 1.086180 1.859699 0.000000 4 C 1.336470 2.113492 2.112830 0.000000 5 H 2.088360 3.066184 2.417842 1.087736 0.000000 6 C 2.533306 2.774646 3.523918 1.531374 2.250180 7 H 2.840793 2.818635 3.861827 2.155665 2.956924 8 H 3.394736 3.808278 4.264906 2.152991 2.392635 9 C 3.192380 3.110462 4.193640 2.575583 3.351745 10 H 3.470511 3.596446 4.312068 2.800126 3.326103 11 H 2.925611 2.518240 3.910866 2.795712 3.748231 12 C 4.624204 4.412864 5.665627 3.941319 4.654413 13 H 5.113256 4.677173 6.169236 4.656432 5.493501 14 C 5.548851 5.512158 6.557534 4.622583 5.109130 15 H 5.511037 5.685448 6.440666 4.410197 4.671705 16 H 6.557593 6.441869 7.587685 5.664045 6.165106 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 H 1.092108 1.761303 0.000000 9 C 1.554257 2.175464 2.164513 0.000000 10 H 2.175264 3.072765 2.508072 1.093898 0.000000 11 H 2.165284 2.507933 3.056646 1.092032 1.761429 12 C 2.574462 2.800613 2.791854 1.530728 2.155193 13 H 3.351747 3.327627 3.745142 2.250017 2.956519 14 C 3.190519 3.470219 2.920388 2.533207 2.841596 15 H 3.108473 3.595622 2.512880 2.775577 2.821100 16 H 4.191684 4.311659 3.905591 3.523332 3.862231 11 12 13 14 15 11 H 0.000000 12 C 2.152040 0.000000 13 H 2.391995 1.087877 0.000000 14 C 3.394225 1.336435 2.087696 0.000000 15 H 3.808986 2.113832 3.066050 1.086025 0.000000 16 H 4.263584 2.112386 2.416109 1.086113 1.859824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742864 0.417362 0.049383 2 1 0 2.448650 1.341292 0.538248 3 1 0 3.767574 0.334091 -0.301077 4 6 0 1.877440 -0.589376 -0.104472 5 1 0 2.222488 -1.504554 -0.580455 6 6 0 0.419736 -0.543195 0.362510 7 1 0 0.391841 -0.361523 1.440835 8 1 0 -0.044816 -1.515262 0.183693 9 6 0 -0.420295 0.545376 -0.362110 10 1 0 -0.391118 0.364223 -1.440510 11 1 0 0.042158 1.518158 -0.182202 12 6 0 -1.877836 0.589033 0.103507 13 1 0 -2.225526 1.503764 0.578747 14 6 0 -2.741678 -0.419193 -0.049183 15 1 0 -2.446241 -1.343816 -0.536256 16 1 0 -3.766395 -0.336413 0.301167 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0034689 1.5343023 1.4303256 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5341655361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604059783 A.U. after 13 cycles Convg = 0.8986D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001740112 -0.003723911 0.005466285 2 1 -0.001309122 0.001445158 -0.002057952 3 1 -0.000267202 0.001001695 -0.001797237 4 6 0.006659891 0.002374094 -0.005375990 5 1 0.000447407 0.000197039 0.002192144 6 6 -0.009981216 0.005117822 0.002865850 7 1 0.002277039 -0.000974724 -0.000935730 8 1 0.001596116 -0.002417642 0.000202545 9 6 0.009767136 -0.005156429 -0.002797083 10 1 -0.002280111 0.001000244 0.000910828 11 1 -0.001714549 0.002400942 -0.000238323 12 6 -0.006247406 -0.002334440 0.005237687 13 1 -0.000553440 -0.000174880 -0.002147855 14 6 -0.001782627 0.003653551 -0.005361332 15 1 0.001337342 -0.001390471 0.002000095 16 1 0.000310631 -0.001018047 0.001836067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009981216 RMS 0.003453523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007227315 RMS 0.001773767 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-03 DEPred=-7.93D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8643D-01 Trust test= 1.03D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01227 0.01231 Eigenvalues --- 0.02681 0.02681 0.02682 0.02697 0.03895 Eigenvalues --- 0.03909 0.05258 0.05305 0.09277 0.09287 Eigenvalues --- 0.12822 0.12832 0.14932 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.20722 0.21982 Eigenvalues --- 0.22000 0.22734 0.27772 0.28519 0.29176 Eigenvalues --- 0.36911 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38059 Eigenvalues --- 0.53794 0.53931 RFO step: Lambda=-1.66871543D-03 EMin= 2.36822604D-03 Quartic linear search produced a step of 0.19006. Iteration 1 RMS(Cart)= 0.06791392 RMS(Int)= 0.00202489 Iteration 2 RMS(Cart)= 0.00231032 RMS(Int)= 0.00006797 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00006795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05207 0.00166 0.00571 0.00075 0.00646 2.05853 R2 2.05258 0.00021 0.00581 -0.00392 0.00189 2.05447 R3 2.52556 -0.00180 -0.00673 0.00137 -0.00535 2.52021 R4 2.05552 0.00139 0.00637 -0.00062 0.00575 2.06127 R5 2.89388 -0.00723 -0.00310 -0.02733 -0.03043 2.86345 R6 2.06713 0.00200 0.00858 -0.00042 0.00816 2.07528 R7 2.06378 0.00189 0.00794 -0.00029 0.00765 2.07144 R8 2.93712 -0.00323 0.00512 -0.01733 -0.01221 2.92491 R9 2.06717 0.00200 0.00858 -0.00044 0.00814 2.07531 R10 2.06364 0.00194 0.00791 -0.00009 0.00782 2.07146 R11 2.89266 -0.00689 -0.00333 -0.02575 -0.02908 2.86357 R12 2.05579 0.00131 0.00642 -0.00091 0.00551 2.06130 R13 2.52550 -0.00171 -0.00674 0.00158 -0.00516 2.52034 R14 2.05229 0.00158 0.00576 0.00045 0.00621 2.05850 R15 2.05246 0.00025 0.00579 -0.00377 0.00202 2.05448 A1 2.05566 -0.00296 -0.00699 -0.01618 -0.02319 2.03247 A2 2.11449 0.00171 0.00307 0.01013 0.01317 2.12766 A3 2.11298 0.00126 0.00391 0.00620 0.01008 2.12306 A4 2.07002 -0.00009 -0.00539 0.00641 0.00092 2.07094 A5 2.16346 0.00282 0.01350 0.00454 0.01795 2.18141 A6 2.04966 -0.00272 -0.00813 -0.01070 -0.01892 2.03074 A7 1.90698 0.00119 -0.00069 0.01194 0.01115 1.91813 A8 1.90513 0.00053 -0.00105 0.01047 0.00937 1.91450 A9 1.97515 -0.00087 0.01226 -0.01014 0.00200 1.97715 A10 1.87380 -0.00106 -0.00700 -0.01399 -0.02109 1.85271 A11 1.90656 -0.00049 -0.00077 -0.00733 -0.00826 1.89829 A12 1.89353 0.00066 -0.00325 0.00865 0.00526 1.89879 A13 1.90626 -0.00049 -0.00083 -0.00710 -0.00809 1.89817 A14 1.89464 0.00054 -0.00304 0.00726 0.00408 1.89872 A15 1.97446 -0.00074 0.01213 -0.00923 0.00277 1.97723 A16 1.87406 -0.00105 -0.00695 -0.01449 -0.02154 1.85252 A17 1.90709 0.00115 -0.00067 0.01204 0.01127 1.91836 A18 1.90468 0.00057 -0.00113 0.01105 0.00986 1.91454 A19 2.05013 -0.00278 -0.00804 -0.01125 -0.01937 2.03076 A20 2.16422 0.00276 0.01252 0.00500 0.01744 2.18166 A21 2.06880 0.00002 -0.00449 0.00646 0.00188 2.07068 A22 2.11496 0.00167 0.00315 0.00977 0.01290 2.12786 A23 2.11237 0.00132 0.00379 0.00675 0.01052 2.12289 A24 2.05581 -0.00299 -0.00696 -0.01639 -0.02337 2.03244 D1 -3.11815 -0.00044 0.00446 -0.02819 -0.02381 3.14123 D2 0.01276 -0.00012 0.00242 0.00019 0.00269 0.01544 D3 0.01166 -0.00011 0.00222 -0.01324 -0.01110 0.00056 D4 -3.14063 0.00020 0.00018 0.01514 0.01540 -3.12523 D5 -1.02518 0.00026 0.00418 0.10462 0.10883 -0.91636 D6 -3.06947 0.00055 0.01371 0.10868 0.12247 -2.94700 D7 1.10325 -0.00009 0.01065 0.09697 0.10767 1.21092 D8 2.10583 0.00058 0.00217 0.13279 0.13488 2.24071 D9 0.06154 0.00088 0.01170 0.13684 0.14853 0.21007 D10 -2.04892 0.00023 0.00864 0.12514 0.13373 -1.91519 D11 1.01162 -0.00061 -0.00639 -0.00236 -0.00875 1.00287 D12 -1.02666 0.00062 0.00427 0.01480 0.01903 -1.00762 D13 3.13975 0.00000 0.00002 0.00171 0.00172 3.14147 D14 3.14029 -0.00003 0.00012 0.00078 0.00091 3.14120 D15 1.10202 0.00120 0.01079 0.01794 0.02869 1.13071 D16 -1.01476 0.00059 0.00653 0.00485 0.01138 -1.00339 D17 -1.10540 -0.00119 -0.01069 -0.01512 -0.02577 -1.13117 D18 3.13952 0.00004 -0.00003 0.00204 0.00201 3.14153 D19 1.02273 -0.00058 -0.00428 -0.01105 -0.01530 1.00743 D20 2.05083 -0.00025 -0.00828 -0.12457 -0.13279 1.91803 D21 -1.10060 0.00005 -0.01015 -0.09826 -0.10846 -1.20906 D22 -2.10469 -0.00056 -0.00196 -0.13124 -0.13311 -2.23779 D23 1.02707 -0.00025 -0.00383 -0.10493 -0.10877 0.91830 D24 -0.06028 -0.00085 -0.01146 -0.13550 -0.14695 -0.20723 D25 3.07148 -0.00054 -0.01333 -0.10920 -0.12262 2.94886 D26 -0.01252 0.00011 -0.00238 -0.00028 -0.00274 -0.01526 D27 3.14025 -0.00018 -0.00026 -0.01389 -0.01422 3.12603 D28 3.11913 0.00040 -0.00427 0.02619 0.02200 3.14113 D29 -0.01128 0.00011 -0.00214 0.01258 0.01051 -0.00076 Item Value Threshold Converged? Maximum Force 0.007227 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.183766 0.001800 NO RMS Displacement 0.067968 0.001200 NO Predicted change in Energy=-9.590706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.119864 3.642272 -1.071296 2 1 0 -7.676313 4.046558 -1.980388 3 1 0 -9.205730 3.648165 -1.018183 4 6 0 -7.373197 3.165669 -0.074338 5 1 0 -7.873069 2.773554 0.812324 6 6 0 -5.858232 3.139105 -0.059456 7 1 0 -5.483823 2.657146 -0.972452 8 1 0 -5.507800 2.522667 0.776465 9 6 0 -5.222815 4.545602 0.057530 10 1 0 -5.597616 5.027619 0.970352 11 1 0 -5.573244 5.161965 -0.778463 12 6 0 -3.707783 4.519158 0.072594 13 1 0 -3.207776 4.913797 -0.812888 14 6 0 -2.960900 4.040880 1.068679 15 1 0 -3.404098 3.634673 1.977068 16 1 0 -1.875024 4.036054 1.015613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089327 0.000000 3 H 1.087180 1.850317 0.000000 4 C 1.333637 2.121526 2.117032 0.000000 5 H 2.088924 3.075467 2.427279 1.090778 0.000000 6 C 2.528236 2.796224 3.519097 1.515271 2.225579 7 H 2.815840 2.784495 3.851857 2.152891 2.984539 8 H 3.389782 3.824256 4.261713 2.148726 2.378809 9 C 3.237769 3.228282 4.222104 2.558465 3.276235 10 H 3.528349 3.740364 4.344612 2.776854 3.206785 11 H 2.980016 2.666769 3.942590 2.778637 3.677542 12 C 4.641538 4.493029 5.672376 3.910087 4.576456 13 H 5.080567 4.699253 6.133468 4.577351 5.383951 14 C 5.599401 5.615332 6.595993 4.641212 5.079492 15 H 5.615250 5.838058 6.529215 4.492436 4.697857 16 H 6.596081 6.529248 7.617482 5.672343 6.132845 6 7 8 9 10 6 C 0.000000 7 H 1.098192 0.000000 8 H 1.096158 1.754243 0.000000 9 C 1.547797 2.166853 2.165722 0.000000 10 H 2.166774 3.067014 2.514049 1.098208 0.000000 11 H 2.165676 2.513911 3.063981 1.096170 1.754137 12 C 2.558596 2.777324 2.778754 1.515338 2.153131 13 H 3.277516 3.209101 3.678812 2.225664 2.983997 14 C 3.237347 3.527900 2.979439 2.528522 2.817019 15 H 3.227351 3.739048 2.665252 2.796811 2.786629 16 H 4.222113 4.344792 3.942663 3.519271 3.852654 11 12 13 14 15 11 H 0.000000 12 C 2.148823 0.000000 13 H 2.378699 1.090791 0.000000 14 C 3.390148 1.333705 2.088834 0.000000 15 H 3.825018 2.121688 3.075477 1.089311 0.000000 16 H 4.261832 2.116998 2.426948 1.087183 1.850289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771643 0.393274 -0.044936 2 1 0 -2.540098 1.325838 -0.558107 3 1 0 -3.781878 0.292397 0.343923 4 6 0 -1.865872 -0.574640 0.101041 5 1 0 -2.154901 -1.486897 0.624534 6 6 0 -0.434505 -0.506535 -0.391500 7 1 0 -0.417904 -0.237302 -1.456049 8 1 0 0.028159 -1.497719 -0.320380 9 6 0 0.434509 0.506735 0.391938 10 1 0 0.417498 0.237635 1.456530 11 1 0 -0.028184 1.497911 0.320718 12 6 0 1.866011 0.574814 -0.100421 13 1 0 2.155922 1.488182 -0.621512 14 6 0 2.771460 -0.393758 0.043802 15 1 0 2.539730 -1.327267 0.555135 16 1 0 3.781896 -0.292116 -0.344341 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4185747 1.5130353 1.4247023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6614752076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759215. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605429286 A.U. after 14 cycles Convg = 0.4186D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367464 -0.000192417 -0.000185834 2 1 -0.000346158 -0.000469933 -0.000054893 3 1 0.000299695 0.000212370 -0.000288224 4 6 0.000868484 -0.000077583 0.000801569 5 1 -0.000135683 0.000782510 0.000002250 6 6 -0.000896391 -0.001518722 -0.001473940 7 1 0.000166868 0.000418987 -0.000084159 8 1 0.000312258 0.000102762 -0.000490639 9 6 0.000893988 0.001491887 0.001458073 10 1 -0.000136428 -0.000414944 0.000092071 11 1 -0.000297199 -0.000113354 0.000488874 12 6 -0.000834189 0.000120723 -0.000724816 13 1 0.000116024 -0.000803169 -0.000011289 14 6 0.000324382 0.000239589 0.000136765 15 1 0.000333257 0.000448685 0.000049034 16 1 -0.000301445 -0.000227393 0.000285159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518722 RMS 0.000594216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846843 RMS 0.000386696 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-9.59D-04 R= 1.43D+00 SS= 1.41D+00 RLast= 4.51D-01 DXNew= 8.4853D-01 1.3520D+00 Trust test= 1.43D+00 RLast= 4.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00237 0.00237 0.01240 0.01268 Eigenvalues --- 0.02680 0.02681 0.02681 0.02768 0.03833 Eigenvalues --- 0.03903 0.05288 0.05459 0.09248 0.09319 Eigenvalues --- 0.12864 0.13018 0.15697 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16732 0.21936 0.21984 Eigenvalues --- 0.22035 0.22912 0.28097 0.28519 0.34625 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37589 0.38062 Eigenvalues --- 0.53931 0.54188 RFO step: Lambda=-1.73023823D-03 EMin= 8.22468495D-04 Quartic linear search produced a step of 0.85054. Iteration 1 RMS(Cart)= 0.11115201 RMS(Int)= 0.03933822 Iteration 2 RMS(Cart)= 0.05123504 RMS(Int)= 0.00098217 Iteration 3 RMS(Cart)= 0.00122628 RMS(Int)= 0.00007422 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00007422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00026 0.00549 -0.00166 0.00384 2.06237 R2 2.05447 -0.00032 0.00161 -0.00224 -0.00063 2.05384 R3 2.52021 0.00048 -0.00455 0.00223 -0.00232 2.51789 R4 2.06127 -0.00022 0.00489 -0.00170 0.00319 2.06446 R5 2.86345 -0.00032 -0.02588 -0.00332 -0.02920 2.83425 R6 2.07528 -0.00006 0.00694 -0.00139 0.00555 2.08083 R7 2.07144 -0.00033 0.00651 -0.00229 0.00422 2.07566 R8 2.92491 0.00084 -0.01038 0.00193 -0.00845 2.91646 R9 2.07531 -0.00006 0.00693 -0.00140 0.00553 2.08084 R10 2.07146 -0.00034 0.00665 -0.00230 0.00435 2.07581 R11 2.86357 -0.00037 -0.02474 -0.00337 -0.02810 2.83547 R12 2.06130 -0.00023 0.00468 -0.00177 0.00291 2.06421 R13 2.52034 0.00040 -0.00439 0.00205 -0.00234 2.51800 R14 2.05850 -0.00026 0.00528 -0.00166 0.00362 2.06212 R15 2.05448 -0.00032 0.00172 -0.00223 -0.00051 2.05397 A1 2.03247 -0.00040 -0.01973 -0.00383 -0.02358 2.00889 A2 2.12766 0.00010 0.01120 0.00124 0.01242 2.14008 A3 2.12306 0.00031 0.00857 0.00260 0.01115 2.13421 A4 2.07094 -0.00025 0.00079 -0.00099 -0.00037 2.07058 A5 2.18141 -0.00007 0.01526 -0.00177 0.01334 2.19475 A6 2.03074 0.00032 -0.01609 0.00275 -0.01350 2.01724 A7 1.91813 0.00025 0.00948 0.00647 0.01596 1.93409 A8 1.91450 0.00052 0.00797 0.00398 0.01191 1.92641 A9 1.97715 -0.00056 0.00170 -0.00575 -0.00407 1.97308 A10 1.85271 -0.00008 -0.01793 -0.00075 -0.01879 1.83392 A11 1.89829 0.00031 -0.00703 0.00346 -0.00360 1.89469 A12 1.89879 -0.00042 0.00447 -0.00723 -0.00282 1.89596 A13 1.89817 0.00032 -0.00688 0.00359 -0.00334 1.89483 A14 1.89872 -0.00042 0.00347 -0.00725 -0.00386 1.89486 A15 1.97723 -0.00055 0.00236 -0.00563 -0.00329 1.97395 A16 1.85252 -0.00007 -0.01832 -0.00059 -0.01904 1.83348 A17 1.91836 0.00023 0.00959 0.00610 0.01570 1.93406 A18 1.91454 0.00051 0.00839 0.00397 0.01232 1.92686 A19 2.03076 0.00032 -0.01647 0.00265 -0.01397 2.01679 A20 2.18166 -0.00010 0.01483 -0.00181 0.01287 2.19453 A21 2.07068 -0.00022 0.00160 -0.00087 0.00058 2.07126 A22 2.12786 0.00008 0.01097 0.00106 0.01202 2.13987 A23 2.12289 0.00032 0.00895 0.00275 0.01168 2.13457 A24 2.03244 -0.00040 -0.01988 -0.00381 -0.02371 2.00873 D1 3.14123 0.00040 -0.02025 0.01792 -0.00244 3.13879 D2 0.01544 0.00041 0.00228 0.01916 0.02155 0.03699 D3 0.00056 0.00006 -0.00944 0.00270 -0.00684 -0.00629 D4 -3.12523 0.00007 0.01310 0.00395 0.01715 -3.10808 D5 -0.91636 0.00064 0.09256 0.18524 0.27789 -0.63847 D6 -2.94700 0.00028 0.10417 0.18009 0.28433 -2.66267 D7 1.21092 0.00083 0.09158 0.19045 0.28211 1.49303 D8 2.24071 0.00065 0.11472 0.18649 0.30114 2.54185 D9 0.21007 0.00030 0.12633 0.18133 0.30758 0.51765 D10 -1.91519 0.00084 0.11374 0.19170 0.30536 -1.60984 D11 1.00287 -0.00016 -0.00744 -0.00690 -0.01428 0.98858 D12 -1.00762 -0.00002 0.01619 -0.00424 0.01194 -0.99568 D13 3.14147 -0.00001 0.00146 -0.00028 0.00118 -3.14053 D14 3.14120 0.00001 0.00077 0.00002 0.00080 -3.14119 D15 1.13071 0.00015 0.02440 0.00268 0.02702 1.15773 D16 -1.00339 0.00016 0.00968 0.00663 0.01627 -0.98712 D17 -1.13117 -0.00014 -0.02192 -0.00288 -0.02474 -1.15591 D18 3.14153 -0.00001 0.00171 -0.00023 0.00148 -3.14017 D19 1.00743 0.00001 -0.01301 0.00373 -0.00928 0.99816 D20 1.91803 -0.00085 -0.11295 -0.19056 -0.30342 1.61461 D21 -1.20906 -0.00081 -0.09225 -0.18747 -0.27980 -1.48886 D22 -2.23779 -0.00065 -0.11321 -0.18537 -0.29850 -2.53629 D23 0.91830 -0.00062 -0.09252 -0.18228 -0.27488 0.64341 D24 -0.20723 -0.00030 -0.12499 -0.18025 -0.30515 -0.51238 D25 2.94886 -0.00027 -0.10429 -0.17716 -0.28154 2.66733 D26 -0.01526 -0.00040 -0.00233 -0.01921 -0.02166 -0.03692 D27 3.12603 -0.00010 -0.01210 -0.00545 -0.01767 3.10836 D28 3.14113 -0.00037 0.01871 -0.01609 0.00274 -3.13932 D29 -0.00076 -0.00007 0.00894 -0.00233 0.00673 0.00596 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.424667 0.001800 NO RMS Displacement 0.161053 0.001200 NO Predicted change in Energy=-1.681059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.165393 3.580912 -1.120662 2 1 0 -7.778067 3.827934 -2.110622 3 1 0 -9.246073 3.639005 -1.020703 4 6 0 -7.374873 3.229612 -0.107260 5 1 0 -7.832107 2.998278 0.857572 6 6 0 -5.877029 3.163406 -0.146524 7 1 0 -5.526849 2.802533 -1.126131 8 1 0 -5.507712 2.425515 0.578450 9 6 0 -5.204308 4.521278 0.145844 10 1 0 -5.554083 4.882078 1.125627 11 1 0 -5.575452 5.258715 -0.578776 12 6 0 -3.705780 4.456632 0.105420 13 1 0 -3.249774 4.693490 -0.858503 14 6 0 -2.914557 4.101326 1.116953 15 1 0 -3.301480 3.849395 2.105690 16 1 0 -1.833747 4.044776 1.016787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091358 0.000000 3 H 1.086847 1.838113 0.000000 4 C 1.332410 2.129323 2.122115 0.000000 5 H 2.089007 3.082438 2.436749 1.092464 0.000000 6 C 2.521877 2.813045 3.512953 1.499820 2.204043 7 H 2.750966 2.662452 3.813585 2.153064 3.047557 8 H 3.359343 3.788455 4.243252 2.145474 2.410140 9 C 3.355049 3.492363 4.298268 2.538467 3.119521 10 H 3.682090 4.065788 4.447781 2.750623 2.968156 11 H 3.133123 3.040592 4.036363 2.752726 3.502166 12 C 4.707261 4.678635 5.712400 3.874667 4.440619 13 H 5.046768 4.777283 6.090473 4.441142 5.178458 14 C 5.731407 5.843433 6.698613 4.706697 5.046413 15 H 5.842866 6.149600 6.719880 4.676944 4.775854 16 H 6.698775 6.720316 7.697960 5.712446 6.091045 6 7 8 9 10 6 C 0.000000 7 H 1.101129 0.000000 8 H 1.098392 1.745882 0.000000 9 C 1.543324 2.162415 2.161347 0.000000 10 H 2.162521 3.065234 2.517191 1.101133 0.000000 11 H 2.160581 2.516901 3.061173 1.098470 1.745652 12 C 2.539730 2.751191 2.756111 1.500466 2.153613 13 H 3.122585 2.971939 3.508109 2.204217 3.046666 14 C 3.354446 3.679995 3.134132 2.522374 2.752589 15 H 3.489485 4.061140 3.037657 2.813037 2.664804 16 H 4.298632 4.446827 4.038832 3.513726 3.814947 11 12 13 14 15 11 H 0.000000 12 C 2.146423 0.000000 13 H 2.409669 1.092332 0.000000 14 C 3.360864 1.332470 2.089367 0.000000 15 H 3.789919 2.129149 3.082468 1.091228 0.000000 16 H 4.244976 2.122433 2.437760 1.086914 1.837967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844854 0.345241 -0.013268 2 1 0 -2.736993 1.292086 -0.545163 3 1 0 -3.819770 0.177813 0.437003 4 6 0 -1.857264 -0.544662 0.076488 5 1 0 -2.035676 -1.470965 0.627495 6 6 0 -0.473792 -0.377235 -0.477981 7 1 0 -0.499794 0.158966 -1.439384 8 1 0 -0.033232 -1.356549 -0.708881 9 6 0 0.473704 0.376314 0.479235 10 1 0 0.500125 -0.160017 1.440559 11 1 0 0.031458 1.354846 0.710600 12 6 0 1.857731 0.545711 -0.074995 13 1 0 2.036192 1.474809 -0.620999 14 6 0 2.844747 -0.345339 0.010472 15 1 0 2.736073 -1.294440 0.537895 16 1 0 3.819982 -0.176729 -0.438827 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4640242 1.4513897 1.4000827 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2849307745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607692027 A.U. after 12 cycles Convg = 0.5239D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595637 0.000549113 -0.004672523 2 1 0.001406345 -0.001103534 0.001810455 3 1 -0.000046131 -0.000268462 0.001556220 4 6 -0.004241522 -0.000433622 0.003432484 5 1 -0.000425596 0.001210840 -0.000750036 6 6 0.006857126 -0.006409950 -0.006226170 7 1 -0.002182609 0.001643317 0.000059593 8 1 -0.000876984 0.001270461 0.000532167 9 6 -0.006645222 0.006428047 0.006210464 10 1 0.002191413 -0.001665110 -0.000042677 11 1 0.001005208 -0.001270783 -0.000502703 12 6 0.003882709 0.000439745 -0.003339577 13 1 0.000510602 -0.001226547 0.000702290 14 6 0.001597644 -0.000528035 0.004542025 15 1 -0.001435024 0.001075332 -0.001728373 16 1 -0.000002323 0.000289187 -0.001583637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857126 RMS 0.002880487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004936997 RMS 0.001426007 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.26D-03 DEPred=-1.68D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0493D+00 Trust test= 1.35D+00 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -8.61257 0.00000 0.00237 0.00237 0.01250 Eigenvalues --- 0.01278 0.02677 0.02681 0.02681 0.02808 Eigenvalues --- 0.03810 0.03856 0.05285 0.06517 0.09295 Eigenvalues --- 0.09765 0.12865 0.12953 0.15974 0.15993 Eigenvalues --- 0.16000 0.16000 0.16273 0.19065 0.21889 Eigenvalues --- 0.22002 0.22595 0.24233 0.28214 0.28519 Eigenvalues --- 0.36878 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37296 0.37953 Eigenvalues --- 0.53930 0.54100 RFO step: Lambda=-8.61258122D+00 EMin=-8.61256637D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.79D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.90D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11038912 RMS(Int)= 0.01300386 Iteration 2 RMS(Cart)= 0.02527192 RMS(Int)= 0.00017925 Iteration 3 RMS(Cart)= 0.00006754 RMS(Int)= 0.00016903 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06237 -0.00140 0.00000 -0.05945 -0.05945 2.00292 R2 2.05384 0.00018 0.00000 0.02556 0.02556 2.07941 R3 2.51789 0.00091 0.00000 0.02215 0.02215 2.54005 R4 2.06446 -0.00074 0.00000 -0.02720 -0.02720 2.03726 R5 2.83425 0.00494 0.00000 0.27657 0.27657 3.11082 R6 2.08083 -0.00128 0.00000 -0.06450 -0.06450 2.01633 R7 2.07566 -0.00080 0.00000 -0.02441 -0.02441 2.05125 R8 2.91646 0.00441 0.00000 0.18625 0.18625 3.10271 R9 2.08084 -0.00128 0.00000 -0.06408 -0.06408 2.01676 R10 2.07581 -0.00086 0.00000 -0.02724 -0.02724 2.04856 R11 2.83547 0.00459 0.00000 0.26071 0.26071 3.09618 R12 2.06421 -0.00067 0.00000 -0.02307 -0.02307 2.04113 R13 2.51800 0.00080 0.00000 0.02074 0.02074 2.53874 R14 2.06212 -0.00131 0.00000 -0.05530 -0.05530 2.00682 R15 2.05397 0.00013 0.00000 0.02326 0.02326 2.07723 A1 2.00889 0.00250 0.00000 0.15581 0.15581 2.16470 A2 2.14008 -0.00178 0.00000 -0.10022 -0.10023 2.03985 A3 2.13421 -0.00073 0.00000 -0.05557 -0.05557 2.07864 A4 2.07058 0.00013 0.00000 0.02093 0.02093 2.09151 A5 2.19475 -0.00201 0.00000 -0.10345 -0.10345 2.09130 A6 2.01724 0.00188 0.00000 0.08264 0.08264 2.09988 A7 1.93409 -0.00112 0.00000 -0.07340 -0.07359 1.86050 A8 1.92641 0.00014 0.00000 -0.02038 -0.02048 1.90593 A9 1.97308 -0.00011 0.00000 0.02292 0.02311 1.99619 A10 1.83392 0.00105 0.00000 0.06131 0.06082 1.89474 A11 1.89469 0.00116 0.00000 0.04560 0.04600 1.94069 A12 1.89596 -0.00103 0.00000 -0.03204 -0.03197 1.86399 A13 1.89483 0.00116 0.00000 0.04532 0.04552 1.94035 A14 1.89486 -0.00090 0.00000 -0.02544 -0.02554 1.86932 A15 1.97395 -0.00022 0.00000 0.01633 0.01648 1.99043 A16 1.83348 0.00105 0.00000 0.06086 0.06021 1.89369 A17 1.93406 -0.00108 0.00000 -0.07008 -0.07015 1.86391 A18 1.92686 0.00010 0.00000 -0.02234 -0.02251 1.90435 A19 2.01679 0.00194 0.00000 0.08620 0.08620 2.10299 A20 2.19453 -0.00202 0.00000 -0.10194 -0.10194 2.09259 A21 2.07126 0.00007 0.00000 0.01588 0.01588 2.08714 A22 2.13987 -0.00175 0.00000 -0.09769 -0.09769 2.04218 A23 2.13457 -0.00078 0.00000 -0.05894 -0.05894 2.07563 A24 2.00873 0.00252 0.00000 0.15664 0.15664 2.16537 D1 3.13879 0.00045 0.00000 0.00184 0.00184 3.14062 D2 0.03699 0.00034 0.00000 -0.00412 -0.00412 0.03287 D3 -0.00629 0.00019 0.00000 0.00675 0.00675 0.00046 D4 -3.10808 0.00009 0.00000 0.00079 0.00079 -3.10729 D5 -0.63847 0.00092 0.00000 0.01516 0.01560 -0.62287 D6 -2.66267 0.00021 0.00000 -0.00377 -0.00398 -2.66664 D7 1.49303 0.00152 0.00000 0.03652 0.03630 1.52933 D8 2.54185 0.00085 0.00000 0.01045 0.01088 2.55273 D9 0.51765 0.00014 0.00000 -0.00848 -0.00869 0.50896 D10 -1.60984 0.00144 0.00000 0.03181 0.03158 -1.57825 D11 0.98858 0.00069 0.00000 0.04599 0.04593 1.03451 D12 -0.99568 -0.00068 0.00000 -0.03566 -0.03582 -1.03150 D13 -3.14053 0.00000 0.00000 0.00036 0.00028 -3.14025 D14 -3.14119 0.00003 0.00000 0.00076 0.00087 -3.14032 D15 1.15773 -0.00134 0.00000 -0.08089 -0.08088 1.07685 D16 -0.98712 -0.00066 0.00000 -0.04488 -0.04478 -1.03190 D17 -1.15591 0.00133 0.00000 0.07978 0.07985 -1.07606 D18 -3.14017 -0.00004 0.00000 -0.00186 -0.00190 3.14111 D19 0.99816 0.00064 0.00000 0.03415 0.03420 1.03236 D20 1.61461 -0.00141 0.00000 -0.03003 -0.02988 1.58473 D21 -1.48886 -0.00148 0.00000 -0.03521 -0.03508 -1.52395 D22 -2.53629 -0.00086 0.00000 -0.01135 -0.01165 -2.54795 D23 0.64341 -0.00092 0.00000 -0.01653 -0.01685 0.62656 D24 -0.51238 -0.00016 0.00000 0.00781 0.00800 -0.50438 D25 2.66733 -0.00022 0.00000 0.00263 0.00280 2.67013 D26 -0.03692 -0.00033 0.00000 0.00403 0.00402 -0.03290 D27 3.10836 -0.00009 0.00000 0.00028 0.00027 3.10863 D28 -3.13932 -0.00043 0.00000 -0.00257 -0.00256 3.14131 D29 0.00596 -0.00019 0.00000 -0.00632 -0.00631 -0.00035 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.411926 0.001800 NO RMS Displacement 0.125785 0.001200 NO Predicted change in Energy=-1.557010D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.269567 3.546188 -1.156350 2 1 0 -7.730211 3.767032 -2.041623 3 1 0 -9.365277 3.602921 -1.072530 4 6 0 -7.550046 3.178044 -0.082360 5 1 0 -8.050088 2.943366 0.843449 6 6 0 -5.906993 3.134053 -0.173616 7 1 0 -5.665148 2.806629 -1.159916 8 1 0 -5.529494 2.403739 0.535178 9 6 0 -5.170566 4.559271 0.175958 10 1 0 -5.411664 4.885844 1.162969 11 1 0 -5.543882 5.292568 -0.529793 12 6 0 -3.535746 4.506901 0.080757 13 1 0 -3.032743 4.744943 -0.844979 14 6 0 -2.814524 4.129042 1.149356 15 1 0 -3.350637 3.904963 2.038254 16 1 0 -1.720697 4.069383 1.058406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.059898 0.000000 3 H 1.100375 1.907751 0.000000 4 C 1.344134 2.053796 2.110929 0.000000 5 H 2.100181 3.017347 2.415721 1.078072 0.000000 6 C 2.591790 2.685933 3.603833 1.646173 2.379840 7 H 2.707389 2.442184 3.785852 2.202707 3.117709 8 H 3.416791 3.652619 4.328510 2.250229 2.596079 9 C 3.522100 3.478087 4.479836 2.763411 3.368730 10 H 3.916826 4.110573 4.719576 3.006676 3.291899 11 H 3.297238 3.064788 4.213375 2.948915 3.699407 12 C 4.986227 4.758722 6.010880 4.231674 4.837936 13 H 5.381291 4.945146 6.438710 4.841775 5.591979 14 C 5.950923 5.871743 6.937286 4.984645 5.376852 15 H 5.876231 5.987077 6.778208 4.760299 4.943387 16 H 6.933006 6.768740 7.949722 6.006424 6.432365 6 7 8 9 10 6 C 0.000000 7 H 1.066998 0.000000 8 H 1.085474 1.747589 0.000000 9 C 1.641881 2.258523 2.214540 0.000000 10 H 2.258446 3.127809 2.562977 1.067225 0.000000 11 H 2.217633 2.567422 3.078913 1.084054 1.745952 12 C 2.751768 2.994086 2.933397 1.638426 2.198601 13 H 3.362590 3.284175 3.690506 2.376357 3.116243 14 C 3.507652 3.899689 3.274896 2.585253 2.705193 15 H 3.467222 4.097755 3.043079 2.684848 2.444603 16 H 4.462935 4.698318 4.189877 3.594482 3.781637 11 12 13 14 15 11 H 0.000000 12 C 2.241127 0.000000 13 H 2.589412 1.080122 0.000000 14 C 3.409212 1.343444 2.098648 0.000000 15 H 3.651114 2.056305 3.019876 1.061964 0.000000 16 H 4.316862 2.107516 2.408468 1.099222 1.908884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950444 -0.402727 -0.017682 2 1 0 2.653468 -1.278635 -0.535345 3 1 0 3.947857 -0.256503 0.423466 4 6 0 2.035622 0.575468 0.096040 5 1 0 2.286615 1.486948 0.614156 6 6 0 0.522710 0.356504 -0.514726 7 1 0 0.634483 -0.216938 -1.407562 8 1 0 0.099517 1.321685 -0.774698 9 6 0 -0.529705 -0.359209 0.522555 10 1 0 -0.642228 0.215236 1.414922 11 1 0 -0.111858 -1.324403 0.785187 12 6 0 -2.032220 -0.574991 -0.094154 13 1 0 -2.286634 -1.488868 -0.610647 14 6 0 -2.945341 0.405055 0.008612 15 1 0 -2.651857 1.285442 0.524901 16 1 0 -3.938425 0.255432 -0.438250 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6162526 1.3131674 1.2696888 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.8690197323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581829251 A.U. after 14 cycles Convg = 0.3686D-08 -V/T = 2.0117 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004080083 -0.011375569 0.037433477 2 1 -0.000422059 0.006796200 -0.022301818 3 1 0.009190557 0.001240559 -0.009208018 4 6 0.046145836 0.011002330 -0.021170647 5 1 0.002259455 -0.001900171 0.008796514 6 6 -0.035503863 0.033406664 0.032983871 7 1 0.006998202 -0.002426286 -0.017216577 8 1 0.001255896 -0.005816667 0.002702332 9 6 0.034071933 -0.033983581 -0.032659385 10 1 -0.006881241 0.002314642 0.017128884 11 1 -0.002018771 0.006228947 -0.003430076 12 6 -0.044093489 -0.010276077 0.019851337 13 1 -0.003143979 0.001659179 -0.007705329 14 6 0.003370393 0.011140868 -0.035491790 15 1 0.001227950 -0.006551305 0.020818208 16 1 -0.008376738 -0.001459732 0.009469018 ------------------------------------------------------------------- Cartesian Forces: Max 0.046145836 RMS 0.018951195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053202208 RMS 0.012327624 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.90887. Iteration 1 RMS(Cart)= 0.10386891 RMS(Int)= 0.00939041 Iteration 2 RMS(Cart)= 0.01725762 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00002050 RMS(Int)= 0.00001404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00292 0.01983 0.05403 0.00000 0.05403 2.05695 R2 2.07941 -0.00979 -0.02323 0.00000 -0.02323 2.05617 R3 2.54005 -0.00815 -0.02014 0.00000 -0.02014 2.51991 R4 2.03726 0.00692 0.02472 0.00000 0.02472 2.06198 R5 3.11082 -0.05320 -0.25136 0.00000 -0.25136 2.85945 R6 2.01633 0.01824 0.05862 0.00000 0.05862 2.07495 R7 2.05125 0.00612 0.02219 0.00000 0.02219 2.07344 R8 3.10271 -0.04099 -0.16927 0.00000 -0.16927 2.93343 R9 2.01676 0.01810 0.05824 0.00000 0.05824 2.07500 R10 2.04856 0.00714 0.02476 0.00000 0.02476 2.07332 R11 3.09618 -0.05114 -0.23695 0.00000 -0.23695 2.85923 R12 2.04113 0.00550 0.02097 0.00000 0.02097 2.06211 R13 2.53874 -0.00704 -0.01885 0.00000 -0.01885 2.51989 R14 2.00682 0.01819 0.05026 0.00000 0.05026 2.05708 R15 2.07723 -0.00904 -0.02114 0.00000 -0.02114 2.05609 A1 2.16470 -0.01417 -0.14161 0.00000 -0.14161 2.02309 A2 2.03985 0.01039 0.09109 0.00000 0.09109 2.13094 A3 2.07864 0.00378 0.05051 0.00000 0.05051 2.12915 A4 2.09151 0.00235 -0.01903 0.00000 -0.01903 2.07248 A5 2.09130 0.00783 0.09402 0.00000 0.09402 2.18532 A6 2.09988 -0.01016 -0.07511 0.00000 -0.07511 2.02477 A7 1.86050 0.00592 0.06688 0.00000 0.06690 1.92740 A8 1.90593 0.00187 0.01861 0.00000 0.01862 1.92455 A9 1.99619 -0.01029 -0.02100 0.00000 -0.02102 1.97517 A10 1.89474 -0.00124 -0.05528 0.00000 -0.05524 1.83950 A11 1.94069 -0.00109 -0.04181 0.00000 -0.04184 1.89885 A12 1.86399 0.00505 0.02906 0.00000 0.02905 1.89304 A13 1.94035 -0.00116 -0.04138 0.00000 -0.04139 1.89896 A14 1.86932 0.00442 0.02321 0.00000 0.02322 1.89254 A15 1.99043 -0.00966 -0.01498 0.00000 -0.01499 1.97543 A16 1.89369 -0.00108 -0.05472 0.00000 -0.05467 1.83902 A17 1.86391 0.00559 0.06376 0.00000 0.06377 1.92768 A18 1.90435 0.00212 0.02046 0.00000 0.02047 1.92482 A19 2.10299 -0.01058 -0.07834 0.00000 -0.07834 2.02464 A20 2.09259 0.00809 0.09265 0.00000 0.09265 2.18524 A21 2.08714 0.00251 -0.01444 0.00000 -0.01444 2.07271 A22 2.04218 0.01003 0.08879 0.00000 0.08879 2.13097 A23 2.07563 0.00427 0.05357 0.00000 0.05357 2.12920 A24 2.16537 -0.01430 -0.14236 0.00000 -0.14236 2.02301 D1 3.14062 0.00003 -0.00167 0.00000 -0.00167 3.13895 D2 0.03287 -0.00036 0.00374 0.00000 0.00374 0.03662 D3 0.00046 -0.00049 -0.00613 0.00000 -0.00613 -0.00567 D4 -3.10729 -0.00088 -0.00072 0.00000 -0.00072 -3.10801 D5 -0.62287 0.00303 -0.01418 0.00000 -0.01421 -0.63708 D6 -2.66664 0.00030 0.00361 0.00000 0.00363 -2.66301 D7 1.52933 -0.00073 -0.03299 0.00000 -0.03298 1.49635 D8 2.55273 0.00239 -0.00989 0.00000 -0.00992 2.54281 D9 0.50896 -0.00033 0.00790 0.00000 0.00792 0.51688 D10 -1.57825 -0.00137 -0.02871 0.00000 -0.02869 -1.60694 D11 1.03451 0.00040 -0.04174 0.00000 -0.04174 0.99277 D12 -1.03150 -0.00032 0.03256 0.00000 0.03257 -0.99893 D13 -3.14025 -0.00007 -0.00026 0.00000 -0.00025 -3.14050 D14 -3.14032 -0.00007 -0.00079 0.00000 -0.00080 -3.14112 D15 1.07685 -0.00080 0.07351 0.00000 0.07351 1.15036 D16 -1.03190 -0.00055 0.04070 0.00000 0.04069 -0.99121 D17 -1.07606 0.00087 -0.07257 0.00000 -0.07258 -1.14864 D18 3.14111 0.00015 0.00173 0.00000 0.00173 -3.14034 D19 1.03236 0.00040 -0.03108 0.00000 -0.03109 1.00127 D20 1.58473 0.00125 0.02716 0.00000 0.02715 1.61188 D21 -1.52395 0.00065 0.03189 0.00000 0.03188 -1.49207 D22 -2.54795 -0.00245 0.01059 0.00000 0.01062 -2.53733 D23 0.62656 -0.00305 0.01532 0.00000 0.01534 0.64191 D24 -0.50438 0.00041 -0.00727 0.00000 -0.00729 -0.51167 D25 2.67013 -0.00018 -0.00255 0.00000 -0.00256 2.66757 D26 -0.03290 0.00034 -0.00365 0.00000 -0.00365 -0.03655 D27 3.10863 0.00079 -0.00024 0.00000 -0.00024 3.10839 D28 3.14131 0.00000 0.00233 0.00000 0.00233 -3.13955 D29 -0.00035 0.00045 0.00573 0.00000 0.00573 0.00539 Item Value Threshold Converged? Maximum Force 0.053202 0.000450 NO RMS Force 0.012328 0.000300 NO Maximum Displacement 0.375157 0.001800 NO RMS Displacement 0.114322 0.001200 NO Predicted change in Energy=-2.147952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.175401 3.577288 -1.123532 2 1 0 -7.773672 3.822181 -2.105089 3 1 0 -9.257439 3.635023 -1.024650 4 6 0 -7.390704 3.224650 -0.104678 5 1 0 -7.851564 2.992904 0.856839 6 6 0 -5.879550 3.160552 -0.148866 7 1 0 -5.539584 2.802806 -1.129725 8 1 0 -5.509058 2.423412 0.574487 9 6 0 -5.201439 4.524891 0.148452 10 1 0 -5.540968 4.882511 1.129535 11 1 0 -5.573201 5.261906 -0.574288 12 6 0 -3.690414 4.461531 0.102878 13 1 0 -3.230387 4.698663 -0.857801 14 6 0 -2.904954 4.104309 1.119532 15 1 0 -3.305974 3.854544 2.100229 16 1 0 -1.822974 4.047715 1.019839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088491 0.000000 3 H 1.088080 1.844978 0.000000 4 C 1.333479 2.122581 2.121192 0.000000 5 H 2.090035 3.076814 2.434914 1.091153 0.000000 6 C 2.528749 2.802188 3.521683 1.513158 2.219997 7 H 2.747251 2.642273 3.811309 2.157619 3.054149 8 H 3.365127 3.776924 4.251541 2.154957 2.427216 9 C 3.370511 3.491222 4.314994 2.558825 3.141968 10 H 3.704073 4.070879 4.473130 2.773682 2.997304 11 H 3.148182 3.042734 4.052553 2.770246 3.519579 12 C 4.732977 4.685817 5.739879 3.907058 4.476661 13 H 5.077525 4.792221 6.122461 4.477516 5.215830 14 C 5.752104 5.846554 6.720999 4.732277 5.076730 15 H 5.846437 6.135639 6.725548 4.684379 4.790703 16 H 6.720764 6.725091 7.721497 5.739477 6.122344 6 7 8 9 10 6 C 0.000000 7 H 1.098018 0.000000 8 H 1.097215 1.746199 0.000000 9 C 1.552306 2.171095 2.166183 0.000000 10 H 2.171196 3.070738 2.521164 1.098042 0.000000 11 H 2.165761 2.521272 3.062816 1.097156 1.745850 12 C 2.558953 2.773105 2.771969 1.513039 2.157730 13 H 3.144271 3.000101 3.524281 2.219861 3.053210 14 C 3.368641 3.700588 3.147038 2.528583 2.748504 15 H 3.487600 4.065437 3.038027 2.802068 2.644648 16 H 4.313785 4.470304 4.052643 3.521510 3.812138 11 12 13 14 15 11 H 0.000000 12 C 2.155003 0.000000 13 H 2.426190 1.091220 0.000000 14 C 3.365799 1.333470 2.090218 0.000000 15 H 3.778099 2.122649 3.077042 1.088561 0.000000 16 H 4.252023 2.121177 2.435174 1.088036 1.844952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854862 0.350475 -0.013625 2 1 0 -2.729136 1.292226 -0.544766 3 1 0 -3.831809 0.184788 0.435865 4 6 0 -1.873412 -0.547557 0.078360 5 1 0 -2.058429 -1.472816 0.626337 6 6 0 -0.478184 -0.375545 -0.481458 7 1 0 -0.512403 0.164478 -1.436889 8 1 0 -0.039165 -1.353556 -0.715203 9 6 0 0.478731 0.374969 0.483268 10 1 0 0.513406 -0.165251 1.438599 11 1 0 0.038682 1.352288 0.717693 12 6 0 1.873550 0.548483 -0.076785 13 1 0 2.058948 1.476535 -0.620024 14 6 0 2.854283 -0.350809 0.010266 15 1 0 2.728141 -1.295016 0.537075 16 1 0 3.831126 -0.183776 -0.438844 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3791804 1.4378498 1.3873144 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5536082078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607995867 A.U. after 14 cycles Convg = 0.4123D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346089 -0.000496009 -0.000956650 2 1 0.000838613 -0.000440220 -0.000160324 3 1 0.000813792 -0.000135872 0.000499767 4 6 0.002380151 0.000625754 0.001271032 5 1 -0.000018875 0.000920514 0.000043310 6 6 0.001252402 -0.001945697 -0.002807230 7 1 -0.001251018 0.001331161 -0.001174677 8 1 -0.000729454 0.000632556 0.000733355 9 6 -0.001405484 0.001942556 0.002818483 10 1 0.001268397 -0.001360552 0.001187948 11 1 0.000769294 -0.000603582 -0.000772967 12 6 -0.002311596 -0.000574479 -0.001299070 13 1 0.000023742 -0.000958461 0.000004647 14 6 0.001327769 0.000492382 0.001005017 15 1 -0.000826498 0.000437847 0.000115103 16 1 -0.000785144 0.000132102 -0.000507743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818483 RMS 0.001172275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002616406 RMS 0.000814150 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01246 0.01274 Eigenvalues --- 0.02677 0.02681 0.02681 0.02807 0.03813 Eigenvalues --- 0.03858 0.05286 0.06099 0.09307 0.09512 Eigenvalues --- 0.12769 0.12869 0.14683 0.15980 0.15993 Eigenvalues --- 0.16000 0.16000 0.16378 0.20647 0.21903 Eigenvalues --- 0.22002 0.22661 0.28197 0.28519 0.34537 Eigenvalues --- 0.37054 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37466 0.38355 Eigenvalues --- 0.53931 0.54183 RFO step: Lambda=-2.79470207D-03 EMin= 3.36572930D-07 Quartic linear search produced a step of -0.00943. Iteration 1 RMS(Cart)= 0.11263123 RMS(Int)= 0.03212844 Iteration 2 RMS(Cart)= 0.04238303 RMS(Int)= 0.00063468 Iteration 3 RMS(Cart)= 0.00085151 RMS(Int)= 0.00002865 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00035 0.00005 -0.00097 -0.00092 2.05603 R2 2.05617 -0.00077 -0.00002 0.00017 0.00015 2.05633 R3 2.51991 0.00000 -0.00002 -0.00025 -0.00027 2.51964 R4 2.06198 -0.00015 0.00002 0.00029 0.00031 2.06229 R5 2.85945 -0.00262 -0.00024 -0.01050 -0.01074 2.84871 R6 2.07495 0.00023 0.00006 0.00006 0.00012 2.07507 R7 2.07344 -0.00019 0.00002 0.00146 0.00148 2.07492 R8 2.93343 -0.00079 -0.00016 0.00736 0.00720 2.94063 R9 2.07500 0.00023 0.00006 0.00008 0.00013 2.07513 R10 2.07332 -0.00016 0.00002 0.00138 0.00140 2.07473 R11 2.85923 -0.00252 -0.00022 -0.01067 -0.01089 2.84834 R12 2.06211 -0.00020 0.00002 0.00030 0.00032 2.06242 R13 2.51989 0.00001 -0.00002 -0.00041 -0.00043 2.51946 R14 2.05708 0.00030 0.00005 -0.00089 -0.00084 2.05624 R15 2.05609 -0.00074 -0.00002 0.00014 0.00012 2.05621 A1 2.02309 0.00094 -0.00013 -0.00440 -0.00456 2.01853 A2 2.13094 -0.00069 0.00009 -0.00036 -0.00030 2.13064 A3 2.12915 -0.00026 0.00005 0.00472 0.00474 2.13389 A4 2.07248 0.00042 -0.00002 0.00287 0.00284 2.07532 A5 2.18532 -0.00109 0.00009 -0.00060 -0.00052 2.18480 A6 2.02477 0.00067 -0.00007 -0.00257 -0.00266 2.02211 A7 1.92740 -0.00039 0.00006 0.00566 0.00572 1.93312 A8 1.92455 0.00032 0.00002 0.00719 0.00710 1.93165 A9 1.97517 -0.00122 -0.00002 -0.00937 -0.00941 1.96576 A10 1.83950 0.00082 -0.00005 0.00139 0.00133 1.84083 A11 1.89885 0.00099 -0.00004 0.00740 0.00740 1.90625 A12 1.89304 -0.00036 0.00003 -0.01175 -0.01172 1.88132 A13 1.89896 0.00098 -0.00004 0.00746 0.00746 1.90642 A14 1.89254 -0.00032 0.00002 -0.01179 -0.01177 1.88077 A15 1.97543 -0.00124 -0.00001 -0.00937 -0.00940 1.96604 A16 1.83902 0.00083 -0.00005 0.00142 0.00136 1.84038 A17 1.92768 -0.00039 0.00006 0.00548 0.00554 1.93322 A18 1.92482 0.00030 0.00002 0.00731 0.00723 1.93205 A19 2.02464 0.00070 -0.00007 -0.00259 -0.00268 2.02197 A20 2.18524 -0.00108 0.00009 -0.00092 -0.00085 2.18439 A21 2.07271 0.00038 -0.00001 0.00316 0.00313 2.07584 A22 2.13097 -0.00069 0.00008 -0.00055 -0.00049 2.13048 A23 2.12920 -0.00026 0.00005 0.00492 0.00494 2.13414 A24 2.02301 0.00095 -0.00013 -0.00441 -0.00457 2.01844 D1 3.13895 0.00041 0.00000 0.01646 0.01645 -3.12778 D2 0.03662 0.00027 0.00000 0.02622 0.02623 0.06284 D3 -0.00567 0.00013 -0.00001 0.00155 0.00154 -0.00413 D4 -3.10801 -0.00001 0.00000 0.01131 0.01132 -3.09669 D5 -0.63708 0.00115 -0.00001 0.27137 0.27139 -0.36570 D6 -2.66301 0.00019 0.00000 0.26204 0.26201 -2.40100 D7 1.49635 0.00128 -0.00003 0.27852 0.27851 1.77486 D8 2.54281 0.00101 -0.00001 0.28078 0.28079 2.82359 D9 0.51688 0.00006 0.00001 0.27145 0.27141 0.78829 D10 -1.60694 0.00114 -0.00003 0.28793 0.28791 -1.31903 D11 0.99277 0.00063 -0.00004 -0.00623 -0.00624 0.98653 D12 -0.99893 -0.00069 0.00003 -0.00560 -0.00550 -1.00443 D13 -3.14050 -0.00001 0.00000 -0.00014 -0.00014 -3.14064 D14 -3.14112 0.00002 0.00000 0.00004 0.00004 -3.14108 D15 1.15036 -0.00130 0.00007 0.00067 0.00078 1.15114 D16 -0.99121 -0.00062 0.00004 0.00613 0.00614 -0.98507 D17 -1.14864 0.00130 -0.00007 -0.00063 -0.00074 -1.14939 D18 -3.14034 -0.00002 0.00000 0.00000 0.00000 -3.14035 D19 1.00127 0.00066 -0.00003 0.00546 0.00536 1.00663 D20 1.61188 -0.00113 0.00003 -0.28714 -0.28713 1.32475 D21 -1.49207 -0.00125 0.00003 -0.27631 -0.27630 -1.76837 D22 -2.53733 -0.00103 0.00001 -0.28005 -0.28005 -2.81738 D23 0.64191 -0.00115 0.00001 -0.26921 -0.26922 0.37268 D24 -0.51167 -0.00007 -0.00001 -0.27070 -0.27067 -0.78234 D25 2.66757 -0.00019 0.00000 -0.25987 -0.25984 2.40773 D26 -0.03655 -0.00027 0.00000 -0.02637 -0.02638 -0.06294 D27 3.10839 0.00000 0.00000 -0.01257 -0.01258 3.09581 D28 -3.13955 -0.00039 0.00000 -0.01514 -0.01513 3.12850 D29 0.00539 -0.00013 0.00001 -0.00134 -0.00133 0.00406 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.425058 0.001800 NO RMS Displacement 0.153566 0.001200 NO Predicted change in Energy=-2.667947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.222934 3.517571 -1.161734 2 1 0 -7.863787 3.597251 -2.185656 3 1 0 -9.298387 3.618914 -1.030494 4 6 0 -7.399269 3.290497 -0.138112 5 1 0 -7.816980 3.207054 0.866642 6 6 0 -5.898096 3.193849 -0.236175 7 1 0 -5.589229 2.963863 -1.264518 8 1 0 -5.522346 2.362879 0.375301 9 6 0 -5.182413 4.492696 0.235303 10 1 0 -5.490776 4.722552 1.263861 11 1 0 -5.559441 5.323413 -0.375552 12 6 0 -3.681453 4.396927 0.136170 13 1 0 -3.264202 4.486635 -0.868309 14 6 0 -2.857957 4.162879 1.158233 15 1 0 -3.217410 4.076236 2.181603 16 1 0 -1.782602 4.061669 1.026598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088004 0.000000 3 H 1.088161 1.841996 0.000000 4 C 1.333337 2.121865 2.123876 0.000000 5 H 2.091776 3.077494 2.441991 1.091318 0.000000 6 C 2.523157 2.797704 3.517613 1.507474 2.213255 7 H 2.693243 2.534421 3.773820 2.156787 3.092550 8 H 3.314961 3.683005 4.220471 2.155670 2.493871 9 C 3.485304 3.721912 4.393971 2.549348 2.998734 10 H 3.847099 4.335510 4.580391 2.767427 2.804593 11 H 3.312603 3.400900 4.161008 2.752107 3.334442 12 C 4.804463 4.849977 5.789331 3.888647 4.364856 13 H 5.061048 4.866476 6.098413 4.366087 5.037378 14 C 5.880616 6.046475 6.823896 4.802611 5.058709 15 H 6.045269 6.394622 6.892387 4.846278 4.862165 16 H 6.823687 6.893117 7.804786 5.787764 6.096693 6 7 8 9 10 6 C 0.000000 7 H 1.098081 0.000000 8 H 1.098000 1.747760 0.000000 9 C 1.556117 2.179976 2.161314 0.000000 10 H 2.180127 3.081458 2.521625 1.098113 0.000000 11 H 2.160823 2.521631 3.054491 1.097899 1.747405 12 C 2.549421 2.766805 2.753801 1.507276 2.156703 13 H 3.001381 2.807413 3.340078 2.213037 3.091834 14 C 3.482218 3.842812 3.309373 2.522633 2.693720 15 H 3.716227 4.328816 3.392793 2.796920 2.535384 16 H 4.391469 4.576549 4.158817 3.517193 3.774071 11 12 13 14 15 11 H 0.000000 12 C 2.155707 0.000000 13 H 2.492214 1.091386 0.000000 14 C 3.316225 1.333243 2.092062 0.000000 15 H 3.685051 2.121785 3.077755 1.088117 0.000000 16 H 4.221674 2.123887 2.442622 1.088099 1.841988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925256 0.292982 0.075705 2 1 0 -2.898222 1.328552 -0.256887 3 1 0 -3.870759 -0.041752 0.497691 4 6 0 -1.873269 -0.517252 -0.045252 5 1 0 -1.961655 -1.550762 0.293896 6 6 0 -0.519043 -0.110229 -0.567630 7 1 0 -0.593410 0.804054 -1.171235 8 1 0 -0.118344 -0.876305 -1.244514 9 6 0 0.520005 0.109877 0.569662 10 1 0 0.594889 -0.804528 1.173076 11 1 0 0.118267 0.874999 1.246845 12 6 0 1.873848 0.518134 0.047822 13 1 0 1.962965 1.553582 -0.285389 14 6 0 2.923992 -0.293291 -0.079939 15 1 0 2.895306 -1.330985 0.246201 16 1 0 3.869301 0.041824 -0.501895 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5678282 1.3808789 1.3586514 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9820857037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610441555 A.U. after 13 cycles Convg = 0.6252D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002050612 -0.001270820 -0.001255699 2 1 0.001319247 0.000459112 -0.000119507 3 1 0.000814749 -0.000506499 0.000978220 4 6 0.001988962 0.000997441 0.000167961 5 1 0.000135657 0.000888883 0.000187386 6 6 0.003105682 -0.000750850 -0.000392528 7 1 -0.001740862 0.001784008 -0.000960056 8 1 -0.001363830 -0.000247644 0.001094020 9 6 -0.003292817 0.000774132 0.000449655 10 1 0.001742698 -0.001837548 0.000960940 11 1 0.001400897 0.000310661 -0.001136016 12 6 -0.001971910 -0.001017342 -0.000317290 13 1 -0.000106139 -0.000893382 -0.000122610 14 6 0.002082883 0.001212708 0.001402093 15 1 -0.001291384 -0.000427959 0.000052674 16 1 -0.000773219 0.000525102 -0.000989243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292817 RMS 0.001269338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002164769 RMS 0.000790809 Search for a local minimum. Step number 7 out of a maximum of 78 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 6 7 DE= -2.45D-03 DEPred=-2.67D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 9.54D-01 DXNew= 2.4000D+00 2.8606D+00 Trust test= 9.17D-01 RLast= 9.54D-01 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 0 Eigenvalues --- 0.00004 0.00182 0.00237 0.00239 0.01251 Eigenvalues --- 0.01545 0.02681 0.02682 0.02706 0.03238 Eigenvalues --- 0.03867 0.04318 0.05311 0.09204 0.09459 Eigenvalues --- 0.11653 0.12810 0.14339 0.15982 0.15989 Eigenvalues --- 0.16000 0.16000 0.16205 0.20774 0.21894 Eigenvalues --- 0.22002 0.22645 0.27241 0.28519 0.30035 Eigenvalues --- 0.36871 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37409 0.37695 Eigenvalues --- 0.53931 0.54183 Eigenvalue 1 is 4.00D-05 Eigenvector: D9 D24 D6 D25 D8 1 -0.39167 0.37417 -0.25311 0.24654 -0.24435 D10 D22 D20 D15 D1 1 -0.23494 0.22476 0.22090 -0.20567 0.18982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.40593250D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.15186 -2.15186 Maximum step size ( 2.400) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.25142219 RMS(Int)= 0.49406236 Iteration 2 RMS(Cart)= 0.20702441 RMS(Int)= 0.36979747 Iteration 3 RMS(Cart)= 0.09456082 RMS(Int)= 0.26726950 Iteration 4 RMS(Cart)= 0.08247249 RMS(Int)= 0.18936507 Iteration 5 RMS(Cart)= 0.06298850 RMS(Int)= 0.14037389 Iteration 6 RMS(Cart)= 0.04614454 RMS(Int)= 0.11820651 Iteration 7 RMS(Cart)= 0.03849986 RMS(Int)= 0.11161236 Iteration 8 RMS(Cart)= 0.02132330 RMS(Int)= 0.11187145 Iteration 9 RMS(Cart)= 0.00853454 RMS(Int)= 0.11253531 Iteration 10 RMS(Cart)= 0.00367358 RMS(Int)= 0.11291764 Iteration 11 RMS(Cart)= 0.00156862 RMS(Int)= 0.11309420 Iteration 12 RMS(Cart)= 0.00067206 RMS(Int)= 0.11317079 Iteration 13 RMS(Cart)= 0.00028947 RMS(Int)= 0.11320335 Iteration 14 RMS(Cart)= 0.00012485 RMS(Int)= 0.11321710 Iteration 15 RMS(Cart)= 0.00005387 RMS(Int)= 0.11322291 Iteration 16 RMS(Cart)= 0.00002324 RMS(Int)= 0.11322537 Iteration 17 RMS(Cart)= 0.00001002 RMS(Int)= 0.11322642 Iteration 18 RMS(Cart)= 0.00000432 RMS(Int)= 0.11322686 Iteration 19 RMS(Cart)= 0.00000186 RMS(Int)= 0.11322705 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.11322713 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05603 0.00058 -0.00176 0.01561 0.01386 2.06989 R2 2.05633 -0.00073 0.00029 -0.09625 -0.09596 1.96037 R3 2.51964 0.00003 -0.00051 0.01457 0.01406 2.53370 R4 2.06229 0.00005 0.00060 -0.04208 -0.04148 2.02081 R5 2.84871 -0.00216 -0.02052 -0.31973 -0.34025 2.50847 R6 2.07507 0.00003 0.00023 -0.00643 -0.00620 2.06887 R7 2.07492 0.00033 0.00283 -0.04638 -0.04354 2.03138 R8 2.94063 -0.00206 0.01376 -0.00515 0.00860 2.94924 R9 2.07513 0.00002 0.00026 -0.00643 -0.00617 2.06896 R10 2.07473 0.00039 0.00268 -0.04385 -0.04117 2.03356 R11 2.84834 -0.00201 -0.02080 -0.31361 -0.33442 2.51392 R12 2.06242 0.00000 0.00060 -0.04683 -0.04623 2.01619 R13 2.51946 0.00014 -0.00082 0.01345 0.01263 2.53210 R14 2.05624 0.00051 -0.00160 0.01170 0.01010 2.06634 R15 2.05621 -0.00069 0.00023 -0.09338 -0.09315 1.96306 A1 2.01853 0.00154 -0.00871 0.45088 0.30821 2.32674 A2 2.13064 -0.00078 -0.00058 -0.31969 -0.40461 1.72603 A3 2.13389 -0.00076 0.00906 -0.14128 -0.20922 1.92466 A4 2.07532 0.00029 0.00542 0.11601 -0.01181 2.06351 A5 2.18480 -0.00039 -0.00100 -0.36214 -0.49487 1.68993 A6 2.02211 0.00011 -0.00508 0.28511 0.10936 2.13147 A7 1.93312 -0.00088 0.01093 -0.32448 -0.27348 1.65964 A8 1.93165 -0.00061 0.01356 -0.24020 -0.57069 1.36096 A9 1.96576 -0.00025 -0.01797 -0.50970 -0.39475 1.57101 A10 1.84083 0.00107 0.00255 1.09398 1.05309 2.89393 A11 1.90625 0.00045 0.01413 0.49966 0.34906 2.25530 A12 1.88132 0.00034 -0.02239 -0.40984 -0.76847 1.11285 A13 1.90642 0.00043 0.01424 0.48749 0.32097 2.22739 A14 1.88077 0.00040 -0.02248 -0.37760 -0.75884 1.12193 A15 1.96604 -0.00028 -0.01795 -0.52582 -0.41395 1.55208 A16 1.84038 0.00109 0.00260 1.11713 1.05939 2.89977 A17 1.93322 -0.00086 0.01058 -0.33849 -0.28714 1.64607 A18 1.93205 -0.00064 0.01381 -0.24897 -0.57344 1.35861 A19 2.02197 0.00014 -0.00511 0.29729 0.14053 2.16250 A20 2.18439 -0.00034 -0.00162 -0.35957 -0.47507 1.70932 A21 2.07584 0.00021 0.00598 0.09903 -0.00154 2.07430 A22 2.13048 -0.00077 -0.00093 -0.31892 -0.39683 1.73365 A23 2.13414 -0.00078 0.00944 -0.14496 -0.20679 1.92736 A24 2.01844 0.00155 -0.00872 0.45490 0.32908 2.34753 D1 -3.12778 -0.00035 0.03142 1.24398 1.17095 -1.95683 D2 0.06284 -0.00066 0.05010 0.23645 0.28818 0.35102 D3 -0.00413 -0.00010 0.00294 0.54075 0.54206 0.53793 D4 -3.09669 -0.00041 0.02162 -0.46679 -0.34071 2.84579 D5 -0.36570 0.00093 0.51840 -0.46640 -0.02799 -0.39369 D6 -2.40100 0.00052 0.50049 -1.46853 -0.91560 2.96659 D7 1.77486 0.00069 0.53200 -0.42219 0.09001 1.86487 D8 2.82359 0.00063 0.53635 -1.44294 -0.95501 1.86858 D9 0.78829 0.00022 0.51845 -2.44507 -1.84262 -1.05432 D10 -1.31903 0.00039 0.54996 -1.39873 -0.83701 -2.15604 D11 0.98653 0.00099 -0.01192 0.35057 0.40970 1.39623 D12 -1.00443 -0.00071 -0.01051 -1.00967 -0.88702 -1.89145 D13 -3.14064 0.00000 -0.00027 -0.09388 -0.09488 3.04766 D14 -3.14108 0.00001 0.00007 -0.05557 -0.06012 3.08198 D15 1.15114 -0.00169 0.00149 -1.41581 -1.35684 -0.20570 D16 -0.98507 -0.00098 0.01173 -0.50002 -0.56471 -1.54978 D17 -1.14939 0.00168 -0.00142 1.26746 1.20929 0.05991 D18 -3.14035 -0.00002 0.00000 -0.09279 -0.08742 3.05541 D19 1.00663 0.00069 0.01023 0.82301 0.70471 1.71134 D20 1.32475 -0.00037 -0.54847 1.29825 0.74093 2.06568 D21 -1.76837 -0.00068 -0.52778 0.39251 -0.12969 -1.89806 D22 -2.81738 -0.00065 -0.53495 1.30429 0.82781 -1.98957 D23 0.37268 -0.00097 -0.51427 0.39855 -0.04281 0.32987 D24 -0.78234 -0.00023 -0.51703 2.32107 1.73277 0.95043 D25 2.40773 -0.00054 -0.49634 1.41533 0.86214 -3.01332 D26 -0.06294 0.00064 -0.05039 -0.23978 -0.29526 -0.35820 D27 3.09581 0.00043 -0.02403 0.41449 0.29832 -2.88906 D28 3.12850 0.00032 -0.02890 -1.17568 -1.11243 2.01607 D29 0.00406 0.00011 -0.00253 -0.52141 -0.51885 -0.51479 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 1.806352 0.001800 NO RMS Displacement 0.634075 0.001200 NO Predicted change in Energy=-5.579180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.638311 3.846476 -0.927362 2 1 0 -6.954570 3.454177 -1.687864 3 1 0 -8.665025 3.783462 -0.793007 4 6 0 -6.998872 3.414334 0.169018 5 1 0 -7.464686 2.654301 0.759708 6 6 0 -5.812283 3.238452 -0.399423 7 1 0 -6.205199 3.142521 -1.416771 8 1 0 -5.580510 3.120881 0.643647 9 6 0 -5.272489 4.505581 0.334536 10 1 0 -4.932245 4.582663 1.372315 11 1 0 -5.423442 4.608972 -0.725909 12 6 0 -4.061873 4.238765 -0.148105 13 1 0 -3.523735 4.890731 -0.799003 14 6 0 -3.486979 3.850852 0.998379 15 1 0 -4.173290 4.320223 1.708536 16 1 0 -2.453774 3.822492 0.894468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095337 0.000000 3 H 1.037383 1.958278 0.000000 4 C 1.340775 1.857838 1.959033 0.000000 5 H 2.073073 2.625001 2.264230 1.069367 0.000000 6 C 1.995693 1.735350 2.930884 1.327424 2.101250 7 H 1.669995 0.855674 2.617371 1.794026 2.561587 8 H 2.688698 2.726732 3.466586 1.524184 1.944553 9 C 2.761144 2.832834 3.647206 2.049053 2.900644 10 H 3.626744 3.837704 4.388734 2.661553 3.241470 11 H 2.351090 2.145521 3.345718 2.170262 3.192879 12 C 3.681309 3.369589 4.670354 3.066956 3.861837 13 H 4.246961 3.824185 5.259177 3.897871 4.791899 14 C 4.576248 4.404252 5.479576 3.634801 4.160631 15 H 4.379356 4.474493 5.169285 3.342853 3.809049 16 H 5.495367 5.202044 6.436516 4.620692 5.147045 6 7 8 9 10 6 C 0.000000 7 H 1.094799 0.000000 8 H 1.074958 2.153144 0.000000 9 C 1.560670 2.407272 1.451833 0.000000 10 H 2.391741 3.387244 1.757274 1.094848 0.000000 11 H 1.461546 1.799698 2.028489 1.076114 2.155112 12 C 2.031680 2.721233 2.045188 1.330309 1.785354 13 H 2.850815 3.260081 3.073098 2.119291 2.606420 14 C 2.781352 3.704511 2.245343 2.014299 1.662578 15 H 2.880975 3.909371 2.133700 1.769314 0.870593 16 H 3.646209 4.458406 3.214289 2.953860 2.636099 11 12 13 14 15 11 H 0.000000 12 C 1.524723 0.000000 13 H 1.921879 1.066921 0.000000 14 C 2.701445 1.339927 2.076844 0.000000 15 H 2.751868 1.861764 2.652387 1.093460 0.000000 16 H 3.473198 1.961180 2.270197 1.038805 1.966515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255768 0.326411 0.240724 2 1 0 -1.901718 1.078266 -0.472806 3 1 0 -3.189931 -0.074933 0.446700 4 6 0 -1.381101 -0.651077 -0.037039 5 1 0 -1.748596 -1.542122 -0.500216 6 6 0 -0.463822 0.116802 -0.612378 7 1 0 -1.158662 0.923353 -0.867834 8 1 0 0.056386 -0.818864 -0.515177 9 6 0 0.451832 -0.036493 0.642121 10 1 0 1.100632 -0.880816 0.896816 11 1 0 0.000312 0.931197 0.508986 12 6 0 1.404824 0.630979 -0.002867 13 1 0 1.806338 1.562734 0.327195 14 6 0 2.240475 -0.395371 -0.211908 15 1 0 1.879745 -1.078199 0.562220 16 1 0 3.176853 -0.048126 -0.497799 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3981532 2.2601560 2.1677139 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.7140561789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758610. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.781370838 A.U. after 18 cycles Convg = 0.8847D-08 -V/T = 1.9955 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.096750096 -0.002012082 0.032652470 2 1 -0.112328406 0.059982381 -0.066779852 3 1 -0.052562806 0.012164371 -0.029579672 4 6 -0.170772958 -0.005780170 -0.058018211 5 1 -0.009481832 0.014523967 0.038060596 6 6 0.094333908 -0.103493079 0.129639615 7 1 0.137163995 -0.038333493 0.005694408 8 1 0.065508129 -0.111227495 -0.004970513 9 6 -0.078342637 0.100859711 -0.137738867 10 1 -0.131635549 0.036789113 -0.010765705 11 1 -0.067821212 0.105538943 -0.007504063 12 6 0.170167285 0.011056552 0.070598416 13 1 0.009043657 -0.017107233 -0.035989048 14 6 0.092687900 -0.000294410 -0.030895561 15 1 0.102955141 -0.049861744 0.072496355 16 1 0.047835479 -0.012805331 0.033099633 ------------------------------------------------------------------- Cartesian Forces: Max 0.170772958 RMS 0.076330657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.514040490 RMS 0.134672954 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 8.29D-01 DEPred=-5.58D-02 R=-1.49D+01 Trust test=-1.49D+01 RLast= 5.06D+00 DXMaxT set to 1.20D+00 ITU= -1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98610. Iteration 1 RMS(Cart)= 0.25578023 RMS(Int)= 0.48566958 Iteration 2 RMS(Cart)= 0.23180562 RMS(Int)= 0.36367195 Iteration 3 RMS(Cart)= 0.09935414 RMS(Int)= 0.24918527 Iteration 4 RMS(Cart)= 0.09369708 RMS(Int)= 0.14196631 Iteration 5 RMS(Cart)= 0.08101594 RMS(Int)= 0.04796865 Iteration 6 RMS(Cart)= 0.04812331 RMS(Int)= 0.00253339 Iteration 7 RMS(Cart)= 0.00236919 RMS(Int)= 0.00128062 Iteration 8 RMS(Cart)= 0.00000373 RMS(Int)= 0.00128062 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06989 -0.04524 -0.01366 0.00000 -0.01366 2.05622 R2 1.96037 0.04745 0.09462 0.00000 0.09462 2.05499 R3 2.53370 0.19950 -0.01386 0.00000 -0.01386 2.51984 R4 2.02081 0.01483 0.04090 0.00000 0.04090 2.06172 R5 2.50847 0.36964 0.33552 0.00000 0.33552 2.84398 R6 2.06887 -0.05116 0.00612 0.00000 0.00612 2.07499 R7 2.03138 0.02146 0.04294 0.00000 0.04294 2.07431 R8 2.94924 0.16954 -0.00848 0.00000 -0.00848 2.94075 R9 2.06896 -0.04852 0.00609 0.00000 0.00609 2.07505 R10 2.03356 0.02704 0.04060 0.00000 0.04060 2.07416 R11 2.51392 0.35885 0.32977 0.00000 0.32977 2.84369 R12 2.01619 0.01606 0.04559 0.00000 0.04559 2.06178 R13 2.53210 0.18662 -0.01246 0.00000 -0.01246 2.51964 R14 2.06634 -0.03895 -0.00996 0.00000 -0.00996 2.05638 R15 1.96306 0.04462 0.09186 0.00000 0.09186 2.05491 A1 2.32674 -0.09871 -0.30392 0.00000 -0.30256 2.02418 A2 1.72603 0.21967 0.39898 0.00000 0.40035 2.12638 A3 1.92466 0.02004 0.20631 0.00000 0.20768 2.13234 A4 2.06351 -0.19253 0.01165 0.00000 0.01365 2.07716 A5 1.68993 0.51404 0.48799 0.00000 0.48997 2.17990 A6 2.13147 -0.14831 -0.10784 0.00000 -0.10586 2.02560 A7 1.65964 0.03019 0.26968 0.00000 0.26864 1.92828 A8 1.36096 0.03916 0.56276 0.00000 0.56628 1.92724 A9 1.57101 0.05434 0.38926 0.00000 0.39120 1.96220 A10 2.89393 -0.01988 -1.03845 0.00000 -1.03752 1.85641 A11 2.25530 -0.02124 -0.34420 0.00000 -0.34344 1.91186 A12 1.11285 0.08138 0.75779 0.00000 0.76126 1.87411 A13 2.22739 -0.01309 -0.31651 0.00000 -0.31557 1.91181 A14 1.12193 0.07456 0.74829 0.00000 0.75188 1.87381 A15 1.55208 0.08457 0.40820 0.00000 0.41023 1.96231 A16 2.89977 -0.00754 -1.04466 0.00000 -1.04355 1.85621 A17 1.64607 0.02051 0.28315 0.00000 0.28218 1.92825 A18 1.35861 0.04671 0.56547 0.00000 0.56907 1.92768 A19 2.16250 -0.14354 -0.13858 0.00000 -0.13690 2.02561 A20 1.70932 0.47063 0.46847 0.00000 0.47016 2.17948 A21 2.07430 -0.19326 0.00151 0.00000 0.00322 2.07752 A22 1.73365 0.20038 0.39132 0.00000 0.39254 2.12619 A23 1.92736 0.01685 0.20391 0.00000 0.20514 2.13249 A24 2.34753 -0.09960 -0.32451 0.00000 -0.32328 2.02424 D1 -1.95683 -0.08284 -1.15467 0.00000 -1.15437 -3.11121 D2 0.35102 0.02688 -0.28417 0.00000 -0.28444 0.06658 D3 0.53793 -0.01625 -0.53452 0.00000 -0.53425 0.00367 D4 2.84579 0.09346 0.33597 0.00000 0.33568 -3.10172 D5 -0.39369 -0.07453 0.02760 0.00000 0.02793 -0.36576 D6 2.96659 -0.01249 0.90287 0.00000 0.90202 -2.41457 D7 1.86487 -0.08742 -0.08876 0.00000 -0.08888 1.77599 D8 1.86858 0.03340 0.94173 0.00000 0.94248 2.81107 D9 -1.05432 0.09544 1.81700 0.00000 1.81658 0.76226 D10 -2.15604 0.02051 0.82537 0.00000 0.82568 -1.33036 D11 1.39623 -0.08376 -0.40401 0.00000 -0.40597 0.99026 D12 -1.89145 0.02427 0.87469 0.00000 0.87309 -1.01836 D13 3.04766 0.00684 0.09356 0.00000 0.09358 3.14124 D14 3.08198 -0.00205 0.05929 0.00000 0.05925 3.14123 D15 -0.20570 0.10598 1.33798 0.00000 1.33830 1.13260 D16 -1.54978 0.08855 0.55686 0.00000 0.55879 -0.99098 D17 0.05991 -0.10972 -1.19248 0.00000 -1.19282 -1.13291 D18 3.05541 -0.00169 0.08621 0.00000 0.08624 -3.14154 D19 1.71134 -0.01912 -0.69491 0.00000 -0.69327 1.01806 D20 2.06568 -0.02642 -0.73063 0.00000 -0.73093 1.33476 D21 -1.89806 0.06823 0.12789 0.00000 0.12806 -1.77000 D22 -1.98957 -0.03201 -0.81630 0.00000 -0.81711 -2.80668 D23 0.32987 0.06265 0.04222 0.00000 0.04188 0.37175 D24 0.95043 -0.08740 -1.70868 0.00000 -1.70828 -0.75786 D25 -3.01332 0.00726 -0.85016 0.00000 -0.84929 2.42058 D26 -0.35820 -0.02706 0.29116 0.00000 0.29146 -0.06674 D27 -2.88906 -0.08408 -0.29417 0.00000 -0.29384 3.10029 D28 2.01607 0.06741 1.09697 0.00000 1.09664 3.11271 D29 -0.51479 0.01039 0.51164 0.00000 0.51134 -0.00346 Item Value Threshold Converged? Maximum Force 0.514040 0.000450 NO RMS Force 0.134673 0.000300 NO Maximum Displacement 1.791557 0.001800 NO RMS Displacement 0.627016 0.001200 NO Predicted change in Energy=-3.300615D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.222191 3.526119 -1.148824 2 1 0 -7.857903 3.573229 -2.173056 3 1 0 -9.295850 3.640438 -1.019412 4 6 0 -7.401872 3.311150 -0.119783 5 1 0 -7.820413 3.244119 0.885523 6 6 0 -5.905047 3.192788 -0.221980 7 1 0 -5.609098 2.935652 -1.247639 8 1 0 -5.540563 2.379082 0.418281 9 6 0 -5.175084 4.494260 0.219629 10 1 0 -5.471361 4.751565 1.245186 11 1 0 -5.539784 5.307701 -0.420704 12 6 0 -3.678379 4.375898 0.117962 13 1 0 -3.259120 4.447034 -0.886798 14 6 0 -2.859480 4.154638 1.146667 15 1 0 -3.225239 4.101965 2.170193 16 1 0 -1.785899 4.039246 1.017917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088106 0.000000 3 H 1.087455 1.844749 0.000000 4 C 1.333440 2.119571 2.122479 0.000000 5 H 2.092730 3.076463 2.441876 1.091013 0.000000 6 C 2.517798 2.786589 3.511955 1.504971 2.213103 7 H 2.680797 2.513966 3.760445 2.151069 3.087952 8 H 3.310988 3.675742 4.214280 2.150054 2.482805 9 C 3.477762 3.710898 4.386906 2.544315 3.000673 10 H 3.847086 4.332256 4.581454 2.768539 2.814213 11 H 3.301440 3.384200 4.152860 2.746660 3.341537 12 C 4.793026 4.833370 5.778451 3.880027 4.361940 13 H 5.054584 4.854565 6.091821 4.363593 5.039199 14 C 5.867111 6.028501 6.810518 4.790479 5.050554 15 H 6.026360 6.372202 6.873056 4.828420 4.847876 16 H 6.810575 6.875225 7.791606 5.776127 6.088113 6 7 8 9 10 6 C 0.000000 7 H 1.098035 0.000000 8 H 1.097679 1.757770 0.000000 9 C 1.556180 2.184149 2.155694 0.000000 10 H 2.184136 3.087182 2.513412 1.098068 0.000000 11 H 2.155404 2.513015 3.046425 1.097597 1.757601 12 C 2.544280 2.768908 2.746851 1.504815 2.150940 13 H 3.002674 2.817247 3.344344 2.212991 3.087411 14 C 3.474742 3.844350 3.297173 2.517292 2.681035 15 H 3.705465 4.327199 3.376129 2.785766 2.514495 16 H 4.384202 4.579031 4.148881 3.511535 3.760543 11 12 13 14 15 11 H 0.000000 12 C 2.150173 0.000000 13 H 2.481817 1.091046 0.000000 14 C 3.312134 1.333336 2.092889 0.000000 15 H 3.677454 2.119440 3.076591 1.088191 0.000000 16 H 4.215479 2.122437 2.442256 1.087414 1.844823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918433 0.293808 0.076972 2 1 0 -2.886338 1.326989 -0.262855 3 1 0 -3.864334 -0.040410 0.496647 4 6 0 -1.868210 -0.519011 -0.043118 5 1 0 -1.960281 -1.554802 0.286988 6 6 0 -0.518436 -0.109976 -0.568225 7 1 0 -0.601682 0.803463 -1.171864 8 1 0 -0.115402 -0.884584 -1.233392 9 6 0 0.519338 0.111140 0.570120 10 1 0 0.602274 -0.802226 1.173971 11 1 0 0.116035 0.885671 1.235077 12 6 0 1.869164 0.519664 0.045193 13 1 0 1.962763 1.556544 -0.281150 14 6 0 2.916899 -0.295352 -0.080436 15 1 0 2.882279 -1.330158 0.254433 16 1 0 3.862755 0.037876 -0.500895 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5399175 1.3873124 1.3643948 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2366059642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610467901 A.U. after 13 cycles Convg = 0.7326D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001696122 -0.001798569 -0.000730293 2 1 0.000862682 0.000943833 -0.000156753 3 1 0.000348773 -0.000346751 0.000600335 4 6 0.000543035 0.000272562 -0.000623952 5 1 0.000159958 0.001499314 0.000381483 6 6 0.002653741 -0.000275251 0.001883960 7 1 -0.000674670 0.001454045 -0.000263461 8 1 -0.000854401 -0.001127660 -0.000144822 9 6 -0.002797155 0.000289014 -0.001833305 10 1 0.000674491 -0.001480307 0.000257149 11 1 0.000874737 0.001176595 0.000121895 12 6 -0.000554956 -0.000340445 0.000477556 13 1 -0.000135850 -0.001465196 -0.000344366 14 6 0.001741842 0.001727300 0.000863318 15 1 -0.000827381 -0.000899336 0.000108324 16 1 -0.000318724 0.000370851 -0.000597067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797155 RMS 0.001073915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001420302 RMS 0.000551724 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00237 0.00237 0.01249 0.01365 Eigenvalues --- 0.02562 0.02681 0.02683 0.02726 0.03638 Eigenvalues --- 0.03922 0.04838 0.05340 0.09115 0.09212 Eigenvalues --- 0.12335 0.12768 0.14299 0.15262 0.15994 Eigenvalues --- 0.16000 0.16001 0.16061 0.16979 0.21925 Eigenvalues --- 0.21995 0.22150 0.28212 0.28520 0.32912 Eigenvalues --- 0.36898 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37395 0.37620 Eigenvalues --- 0.53932 0.54390 RFO step: Lambda=-1.80538785D-03 EMin= 8.16583032D-04 Quartic linear search produced a step of -0.37278. Iteration 1 RMS(Cart)= 0.10712392 RMS(Int)= 0.01306303 Iteration 2 RMS(Cart)= 0.01684519 RMS(Int)= 0.00011129 Iteration 3 RMS(Cart)= 0.00015543 RMS(Int)= 0.00001369 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00048 -0.00007 0.00041 0.00034 2.05656 R2 2.05499 -0.00031 0.00050 -0.00108 -0.00058 2.05441 R3 2.51984 0.00033 -0.00007 0.00057 0.00049 2.52033 R4 2.06172 0.00020 0.00021 0.00042 0.00063 2.06235 R5 2.84398 -0.00021 0.00176 -0.00855 -0.00679 2.83720 R6 2.07499 -0.00028 0.00003 -0.00133 -0.00130 2.07369 R7 2.07431 0.00047 0.00023 0.00237 0.00259 2.07691 R8 2.94075 -0.00142 -0.00004 -0.00002 -0.00007 2.94069 R9 2.07505 -0.00029 0.00003 -0.00136 -0.00133 2.07372 R10 2.07416 0.00051 0.00021 0.00242 0.00264 2.07679 R11 2.84369 -0.00008 0.00173 -0.00826 -0.00653 2.83716 R12 2.06178 0.00017 0.00024 0.00036 0.00060 2.06238 R13 2.51964 0.00046 -0.00007 0.00072 0.00066 2.52030 R14 2.05638 0.00042 -0.00005 0.00032 0.00027 2.05665 R15 2.05491 -0.00028 0.00048 -0.00102 -0.00054 2.05437 A1 2.02418 0.00088 -0.00211 0.00595 0.00382 2.02800 A2 2.12638 -0.00036 0.00159 -0.00463 -0.00307 2.12331 A3 2.13234 -0.00050 0.00058 -0.00106 -0.00052 2.13182 A4 2.07716 -0.00015 -0.00068 0.00309 0.00240 2.07956 A5 2.17990 0.00050 0.00182 -0.00039 0.00143 2.18133 A6 2.02560 -0.00034 -0.00130 -0.00230 -0.00361 2.02199 A7 1.92828 -0.00028 0.00181 -0.00843 -0.00665 1.92163 A8 1.92724 -0.00058 0.00165 -0.00217 -0.00050 1.92674 A9 1.96220 -0.00007 0.00132 -0.00402 -0.00270 1.95950 A10 1.85641 0.00033 -0.00581 0.01408 0.00827 1.86468 A11 1.91186 -0.00028 -0.00209 -0.00010 -0.00223 1.90964 A12 1.87411 0.00095 0.00269 0.00195 0.00466 1.87877 A13 1.91181 -0.00029 -0.00201 -0.00035 -0.00239 1.90942 A14 1.87381 0.00098 0.00260 0.00224 0.00485 1.87866 A15 1.96231 -0.00009 0.00139 -0.00428 -0.00290 1.95941 A16 1.85621 0.00033 -0.00590 0.01425 0.00834 1.86456 A17 1.92825 -0.00027 0.00185 -0.00836 -0.00654 1.92172 A18 1.92768 -0.00061 0.00163 -0.00216 -0.00050 1.92718 A19 2.02561 -0.00033 -0.00136 -0.00219 -0.00355 2.02205 A20 2.17948 0.00055 0.00183 -0.00029 0.00153 2.18101 A21 2.07752 -0.00022 -0.00063 0.00291 0.00228 2.07980 A22 2.12619 -0.00035 0.00160 -0.00467 -0.00309 2.12310 A23 2.13249 -0.00051 0.00062 -0.00112 -0.00052 2.13197 A24 2.02424 0.00087 -0.00216 0.00601 0.00382 2.02807 D1 -3.11121 -0.00088 -0.00618 -0.01460 -0.02077 -3.13198 D2 0.06658 -0.00090 -0.00139 -0.02802 -0.02943 0.03716 D3 0.00367 -0.00020 -0.00291 -0.00236 -0.00526 -0.00159 D4 -3.10172 -0.00022 0.00188 -0.01578 -0.01392 -3.11564 D5 -0.36576 0.00077 0.00002 0.23726 0.23727 -0.12849 D6 -2.41457 0.00090 0.00506 0.22643 0.23148 -2.18309 D7 1.77599 0.00014 -0.00042 0.22813 0.22771 2.00370 D8 2.81107 0.00075 0.00467 0.22410 0.22877 3.03983 D9 0.76226 0.00088 0.00970 0.21326 0.22297 0.98523 D10 -1.33036 0.00012 0.00422 0.21496 0.21921 -1.11116 D11 0.99026 0.00063 -0.00139 0.01399 0.01258 1.00285 D12 -1.01836 -0.00014 0.00519 -0.00383 0.00135 -1.01701 D13 3.14124 0.00001 0.00049 0.00001 0.00050 -3.14145 D14 3.14123 0.00001 0.00033 0.00028 0.00061 -3.14135 D15 1.13260 -0.00076 0.00691 -0.01753 -0.01063 1.12198 D16 -0.99098 -0.00061 0.00220 -0.01370 -0.01148 -1.00246 D17 -1.13291 0.00076 -0.00614 0.01788 0.01174 -1.12117 D18 -3.14154 -0.00001 0.00044 0.00006 0.00051 -3.14103 D19 1.01806 0.00014 -0.00426 0.00390 -0.00035 1.01772 D20 1.33476 -0.00011 -0.00373 -0.21599 -0.21974 1.11502 D21 -1.77000 -0.00016 0.00061 -0.22972 -0.22912 -1.99911 D22 -2.80668 -0.00075 -0.00399 -0.22558 -0.22957 -3.03625 D23 0.37175 -0.00080 0.00035 -0.23931 -0.23895 0.13280 D24 -0.75786 -0.00087 -0.00913 -0.21449 -0.22362 -0.98148 D25 2.42058 -0.00092 -0.00479 -0.22822 -0.23300 2.18757 D26 -0.06674 0.00088 0.00142 0.02738 0.02880 -0.03793 D27 3.10029 0.00026 -0.00167 0.01641 0.01475 3.11504 D28 3.11271 0.00083 0.00589 0.01337 0.01925 3.13196 D29 -0.00346 0.00021 0.00280 0.00241 0.00520 0.00174 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.342615 0.001800 NO RMS Displacement 0.122399 0.001200 NO Predicted change in Energy=-1.465925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.263453 3.470324 -1.174055 2 1 0 -7.925439 3.415568 -2.207069 3 1 0 -9.332751 3.598044 -1.025124 4 6 0 -7.411357 3.373095 -0.152666 5 1 0 -7.796096 3.424431 0.867325 6 6 0 -5.922842 3.227756 -0.284353 7 1 0 -5.649855 3.081559 -1.337102 8 1 0 -5.575042 2.339243 0.261080 9 6 0 -5.157669 4.458610 0.282301 10 1 0 -5.430614 4.604469 1.335125 11 1 0 -5.505949 5.347087 -0.262762 12 6 0 -3.669197 4.313239 0.150384 13 1 0 -3.284182 4.265731 -0.869704 14 6 0 -2.817780 4.210957 1.171825 15 1 0 -3.156547 4.261865 2.204838 16 1 0 -1.748511 4.082907 1.023121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088287 0.000000 3 H 1.087148 1.846841 0.000000 4 C 1.333701 2.118173 2.122155 0.000000 5 H 2.094698 3.077126 2.443934 1.091349 0.000000 6 C 2.515725 2.782536 3.509037 1.501380 2.207742 7 H 2.647379 2.459001 3.731998 2.142608 3.095708 8 H 3.250617 3.574158 4.166447 2.147577 2.545240 9 C 3.569815 3.865935 4.458839 2.539025 2.893627 10 H 3.950601 4.492747 4.670154 2.766432 2.684555 11 H 3.457821 3.655821 4.276069 2.745787 3.196636 12 C 4.855083 4.947625 5.828308 3.870332 4.281972 13 H 5.051578 4.904344 6.087294 4.283049 4.907385 14 C 5.975537 6.175576 6.902687 4.853579 5.049255 15 H 6.174459 6.551601 7.001344 4.944810 4.900577 16 H 6.902703 7.002422 7.870902 5.827017 6.085323 6 7 8 9 10 6 C 0.000000 7 H 1.097350 0.000000 8 H 1.099053 1.763751 0.000000 9 C 1.556145 2.181968 2.160178 0.000000 10 H 2.181819 3.083524 2.511111 1.097366 0.000000 11 H 2.160054 2.511480 3.053901 1.098992 1.763633 12 C 2.538934 2.766344 2.746117 1.501361 2.142666 13 H 2.895264 2.686472 3.199698 2.207776 3.095672 14 C 3.567709 3.948532 3.454745 2.515485 2.647342 15 H 3.862362 4.489437 3.650177 2.781968 2.458691 16 H 4.457108 4.668387 4.273571 3.508893 3.731924 11 12 13 14 15 11 H 0.000000 12 C 2.147834 0.000000 13 H 2.544398 1.091363 0.000000 14 C 3.251935 1.333684 2.094844 0.000000 15 H 3.575814 2.118072 3.077192 1.088333 0.000000 16 H 4.167732 2.122206 2.444278 1.087128 1.846902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976551 0.219563 0.145372 2 1 0 -3.001419 1.307531 0.136711 3 1 0 -3.903738 -0.279528 0.415788 4 6 0 -1.872089 -0.457881 -0.170842 5 1 0 -1.895519 -1.548896 -0.157426 6 6 0 -0.551673 0.164309 -0.522299 7 1 0 -0.659026 1.252904 -0.609544 8 1 0 -0.204206 -0.200633 -1.499029 9 6 0 0.552300 -0.164379 0.524026 10 1 0 0.659658 -1.253018 0.610925 11 1 0 0.204498 0.200058 1.500758 12 6 0 1.872597 0.458016 0.172566 13 1 0 1.896904 1.549065 0.162886 14 6 0 2.975582 -0.219507 -0.148529 15 1 0 2.999094 -1.307575 -0.143544 16 1 0 3.902759 0.279373 -0.419286 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7791511 1.3491587 1.3312449 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7824510866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611572884 A.U. after 13 cycles Convg = 0.2546D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853048 -0.000547916 -0.000044723 2 1 0.000398909 0.000431393 -0.000112399 3 1 0.000184820 -0.000291127 0.000457672 4 6 -0.000891121 0.000031590 -0.000926261 5 1 -0.000140755 0.000391360 0.000161828 6 6 0.003040393 0.002001671 0.002140672 7 1 -0.000234826 0.000020563 -0.000262713 8 1 -0.000613162 -0.000608514 -0.000245489 9 6 -0.003097894 -0.002028690 -0.002123264 10 1 0.000249824 -0.000033390 0.000260495 11 1 0.000641884 0.000643741 0.000223845 12 6 0.000867042 -0.000043163 0.000903389 13 1 0.000146593 -0.000396944 -0.000143048 14 6 0.000851174 0.000575762 0.000082965 15 1 -0.000376801 -0.000436948 0.000086636 16 1 -0.000173032 0.000290611 -0.000459605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097894 RMS 0.000968886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002007200 RMS 0.000479520 Search for a local minimum. Step number 10 out of a maximum of 78 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 9 10 DE= -1.10D-03 DEPred=-1.47D-03 R= 7.54D-01 SS= 1.41D+00 RLast= 7.94D-01 DXNew= 2.0182D+00 2.3825D+00 Trust test= 7.54D-01 RLast= 7.94D-01 DXMaxT set to 2.02D+00 ITU= 1 0 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00237 0.01251 0.01366 Eigenvalues --- 0.02575 0.02681 0.02682 0.02698 0.03208 Eigenvalues --- 0.03962 0.04843 0.05347 0.08976 0.09118 Eigenvalues --- 0.12056 0.12738 0.14211 0.15159 0.15996 Eigenvalues --- 0.16000 0.16001 0.16060 0.16971 0.21840 Eigenvalues --- 0.21941 0.22019 0.28199 0.28520 0.32969 Eigenvalues --- 0.36864 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37326 0.37580 Eigenvalues --- 0.53930 0.54379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.26886368D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24616 -0.24616 Iteration 1 RMS(Cart)= 0.03395233 RMS(Int)= 0.00038341 Iteration 2 RMS(Cart)= 0.00057644 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05656 0.00021 0.00008 0.00023 0.00032 2.05688 R2 2.05441 -0.00015 -0.00014 -0.00037 -0.00051 2.05390 R3 2.52033 -0.00009 0.00012 -0.00029 -0.00017 2.52016 R4 2.06235 0.00022 0.00016 0.00045 0.00061 2.06296 R5 2.83720 0.00126 -0.00167 0.00553 0.00386 2.84106 R6 2.07369 0.00019 -0.00032 0.00061 0.00029 2.07398 R7 2.07691 0.00018 0.00064 0.00011 0.00075 2.07766 R8 2.94069 -0.00201 -0.00002 -0.00834 -0.00836 2.93233 R9 2.07372 0.00018 -0.00033 0.00060 0.00027 2.07399 R10 2.07679 0.00021 0.00065 0.00018 0.00083 2.07762 R11 2.83716 0.00127 -0.00161 0.00550 0.00390 2.84106 R12 2.06238 0.00020 0.00015 0.00042 0.00057 2.06294 R13 2.52030 -0.00006 0.00016 -0.00028 -0.00012 2.52018 R14 2.05665 0.00018 0.00007 0.00017 0.00024 2.05689 R15 2.05437 -0.00014 -0.00013 -0.00034 -0.00048 2.05390 A1 2.02800 0.00053 0.00094 0.00227 0.00320 2.03120 A2 2.12331 -0.00007 -0.00075 0.00049 -0.00027 2.12304 A3 2.13182 -0.00046 -0.00013 -0.00275 -0.00289 2.12894 A4 2.07956 -0.00052 0.00059 -0.00238 -0.00182 2.07774 A5 2.18133 0.00081 0.00035 0.00366 0.00398 2.18531 A6 2.02199 -0.00028 -0.00089 -0.00101 -0.00193 2.02007 A7 1.92163 -0.00036 -0.00164 -0.00216 -0.00381 1.91782 A8 1.92674 -0.00070 -0.00012 -0.00591 -0.00606 1.92068 A9 1.95950 0.00063 -0.00067 0.00540 0.00473 1.96423 A10 1.86468 0.00002 0.00204 -0.00391 -0.00189 1.86279 A11 1.90964 -0.00011 -0.00055 0.00061 0.00006 1.90969 A12 1.87877 0.00051 0.00115 0.00569 0.00684 1.88561 A13 1.90942 -0.00010 -0.00059 0.00076 0.00017 1.90959 A14 1.87866 0.00052 0.00119 0.00570 0.00690 1.88557 A15 1.95941 0.00064 -0.00071 0.00547 0.00475 1.96416 A16 1.86456 0.00003 0.00205 -0.00382 -0.00180 1.86276 A17 1.92172 -0.00037 -0.00161 -0.00219 -0.00381 1.91790 A18 1.92718 -0.00073 -0.00012 -0.00619 -0.00633 1.92085 A19 2.02205 -0.00029 -0.00087 -0.00110 -0.00200 2.02005 A20 2.18101 0.00085 0.00038 0.00390 0.00425 2.18526 A21 2.07980 -0.00056 0.00056 -0.00253 -0.00200 2.07780 A22 2.12310 -0.00005 -0.00076 0.00063 -0.00014 2.12295 A23 2.13197 -0.00047 -0.00013 -0.00283 -0.00297 2.12900 A24 2.02807 0.00052 0.00094 0.00222 0.00315 2.03122 D1 -3.13198 -0.00036 -0.00511 -0.00592 -0.01103 3.14018 D2 0.03716 -0.00048 -0.00724 -0.01819 -0.02543 0.01172 D3 -0.00159 -0.00017 -0.00130 -0.00373 -0.00502 -0.00661 D4 -3.11564 -0.00029 -0.00343 -0.01600 -0.01943 -3.13506 D5 -0.12849 -0.00006 0.05841 0.00425 0.06266 -0.06583 D6 -2.18309 0.00056 0.05698 0.01396 0.07092 -2.11217 D7 2.00370 -0.00002 0.05605 0.00721 0.06327 2.06697 D8 3.03983 -0.00017 0.05631 -0.00764 0.04868 3.08852 D9 0.98523 0.00045 0.05489 0.00207 0.05695 1.04218 D10 -1.11116 -0.00013 0.05396 -0.00468 0.04929 -1.06187 D11 1.00285 0.00011 0.00310 -0.00160 0.00150 1.00435 D12 -1.01701 -0.00015 0.00033 -0.00058 -0.00024 -1.01725 D13 -3.14145 0.00001 0.00012 -0.00015 -0.00002 -3.14148 D14 -3.14135 0.00001 0.00015 -0.00026 -0.00011 -3.14145 D15 1.12198 -0.00026 -0.00262 0.00077 -0.00184 1.12014 D16 -1.00246 -0.00010 -0.00283 0.00120 -0.00163 -1.00409 D17 -1.12117 0.00025 0.00289 -0.00146 0.00143 -1.11974 D18 -3.14103 -0.00001 0.00012 -0.00044 -0.00031 -3.14134 D19 1.01772 0.00014 -0.00009 0.00000 -0.00010 1.01762 D20 1.11502 0.00013 -0.05409 0.00130 -0.05280 1.06222 D21 -1.99911 0.00001 -0.05640 -0.01044 -0.06684 -2.06595 D22 -3.03625 0.00017 -0.05651 0.00448 -0.05204 -3.08829 D23 0.13280 0.00005 -0.05882 -0.00726 -0.06609 0.06672 D24 -0.98148 -0.00046 -0.05505 -0.00533 -0.06036 -1.04184 D25 2.18757 -0.00058 -0.05736 -0.01707 -0.07440 2.11317 D26 -0.03793 0.00048 0.00709 0.01860 0.02569 -0.01225 D27 3.11504 0.00029 0.00363 0.01565 0.01929 3.13433 D28 3.13196 0.00036 0.00474 0.00647 0.01121 -3.14002 D29 0.00174 0.00017 0.00128 0.00353 0.00481 0.00656 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.095460 0.001800 NO RMS Displacement 0.033879 0.001200 NO Predicted change in Energy=-1.058196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.279780 3.455158 -1.181594 2 1 0 -7.947960 3.385040 -2.215865 3 1 0 -9.348775 3.572716 -1.024318 4 6 0 -7.418836 3.393872 -0.164966 5 1 0 -7.797923 3.470099 0.855928 6 6 0 -5.929227 3.240623 -0.298605 7 1 0 -5.659848 3.118891 -1.355551 8 1 0 -5.596014 2.330133 0.219821 9 6 0 -5.151606 4.444309 0.296612 10 1 0 -5.420950 4.565862 1.353590 11 1 0 -5.485034 5.354792 -0.221651 12 6 0 -3.662016 4.291042 0.162782 13 1 0 -3.283040 4.215215 -0.858177 14 6 0 -2.801105 4.228589 1.179381 15 1 0 -3.132986 4.298136 2.213673 16 1 0 -1.732183 4.110407 1.022101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088456 0.000000 3 H 1.086879 1.848592 0.000000 4 C 1.333609 2.118073 2.120173 0.000000 5 H 2.093778 3.076631 2.439467 1.091669 0.000000 6 C 2.520079 2.787835 3.511446 1.503423 2.208536 7 H 2.647146 2.458949 3.731468 2.141762 3.096022 8 H 3.229899 3.546413 4.144287 2.145294 2.559797 9 C 3.598471 3.905661 4.485617 2.541025 2.874877 10 H 3.979162 4.530025 4.697722 2.769679 2.664275 11 H 3.512935 3.731329 4.329962 2.754635 3.172176 12 C 4.881578 4.984788 5.853583 3.876343 4.273187 13 H 5.064554 4.928893 6.101931 4.273167 4.886463 14 C 6.015670 6.223293 6.939629 4.881338 5.064397 15 H 6.223178 6.605946 7.046053 4.984389 4.928565 16 H 6.939500 7.046024 7.905025 5.853254 6.101706 6 7 8 9 10 6 C 0.000000 7 H 1.097505 0.000000 8 H 1.099449 1.762955 0.000000 9 C 1.551721 2.178230 2.161744 0.000000 10 H 2.178153 3.080624 2.512879 1.097508 0.000000 11 H 2.161699 2.513075 3.058721 1.099432 1.762924 12 C 2.540965 2.769586 2.754772 1.503423 2.141822 13 H 2.874936 2.664306 3.172612 2.208520 3.096050 14 C 3.598009 3.978658 3.512322 2.520054 2.647204 15 H 3.904976 4.529350 3.730280 2.787708 2.458902 16 H 4.485083 4.697115 4.329228 3.511449 3.731532 11 12 13 14 15 11 H 0.000000 12 C 2.145401 0.000000 13 H 2.559801 1.091663 0.000000 14 C 3.230278 1.333620 2.093820 0.000000 15 H 3.546752 2.118036 3.076630 1.088458 0.000000 16 H 4.144792 2.120216 2.439587 1.086875 1.848603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997235 0.203828 0.150071 2 1 0 -3.033654 1.290171 0.207243 3 1 0 -3.921818 -0.322692 0.371950 4 6 0 -1.878342 -0.442241 -0.180363 5 1 0 -1.889203 -1.533001 -0.223553 6 6 0 -0.560595 0.210511 -0.492997 7 1 0 -0.671272 1.302272 -0.474985 8 1 0 -0.238606 -0.058238 -1.509307 9 6 0 0.560755 -0.210666 0.493422 10 1 0 0.671443 -1.302427 0.475225 11 1 0 0.238617 0.057857 1.509725 12 6 0 1.878419 0.442259 0.180804 13 1 0 1.889224 1.532997 0.224410 14 6 0 2.997073 -0.203665 -0.150765 15 1 0 3.033345 -1.289987 -0.208491 16 1 0 3.921480 0.322901 -0.373245 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2258832 1.3360535 1.3158406 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5008196333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698057 A.U. after 10 cycles Convg = 0.8868D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111272 0.000027078 -0.000034607 2 1 0.000099267 -0.000043661 -0.000025835 3 1 0.000042035 0.000054831 0.000182728 4 6 -0.000237751 -0.000419987 -0.000318199 5 1 -0.000087276 0.000019850 0.000079030 6 6 0.001315912 0.001636994 0.000686064 7 1 -0.000186875 -0.000213903 -0.000276597 8 1 -0.000285841 -0.000183540 0.000005203 9 6 -0.001329165 -0.001635730 -0.000684622 10 1 0.000196541 0.000215583 0.000277570 11 1 0.000293984 0.000194526 -0.000013091 12 6 0.000235265 0.000387349 0.000333954 13 1 0.000092520 -0.000013013 -0.000080572 14 6 0.000096036 -0.000028508 0.000028456 15 1 -0.000093943 0.000041713 0.000026397 16 1 -0.000039436 -0.000039584 -0.000185878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636994 RMS 0.000482128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001082389 RMS 0.000200138 Search for a local minimum. Step number 11 out of a maximum of 78 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 10 11 DE= -1.25D-04 DEPred=-1.06D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 3.3941D+00 6.5256D-01 Trust test= 1.18D+00 RLast= 2.18D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00237 0.01250 0.01415 Eigenvalues --- 0.02554 0.02681 0.02682 0.02775 0.03285 Eigenvalues --- 0.03929 0.04820 0.05325 0.08285 0.09171 Eigenvalues --- 0.11914 0.12772 0.14136 0.15175 0.15992 Eigenvalues --- 0.16000 0.16001 0.16020 0.16949 0.20906 Eigenvalues --- 0.21943 0.22007 0.26538 0.28520 0.33187 Eigenvalues --- 0.36783 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37342 0.37538 Eigenvalues --- 0.53931 0.54381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.00474116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21590 -0.25546 0.03956 Iteration 1 RMS(Cart)= 0.00409061 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05688 0.00006 0.00006 0.00014 0.00019 2.05708 R2 2.05390 -0.00001 -0.00009 0.00001 -0.00008 2.05382 R3 2.52016 -0.00011 -0.00006 -0.00018 -0.00024 2.51992 R4 2.06296 0.00011 0.00011 0.00027 0.00037 2.06333 R5 2.84106 0.00025 0.00110 0.00014 0.00125 2.84231 R6 2.07398 0.00024 0.00011 0.00064 0.00076 2.07474 R7 2.07766 0.00007 0.00006 0.00021 0.00027 2.07792 R8 2.93233 -0.00108 -0.00180 -0.00356 -0.00536 2.92697 R9 2.07399 0.00024 0.00011 0.00064 0.00075 2.07474 R10 2.07762 0.00008 0.00007 0.00023 0.00030 2.07793 R11 2.84106 0.00025 0.00110 0.00015 0.00125 2.84230 R12 2.06294 0.00011 0.00010 0.00028 0.00038 2.06333 R13 2.52018 -0.00012 -0.00005 -0.00021 -0.00026 2.51992 R14 2.05689 0.00006 0.00004 0.00014 0.00018 2.05707 R15 2.05390 -0.00001 -0.00008 0.00001 -0.00007 2.05382 A1 2.03120 0.00019 0.00054 0.00086 0.00140 2.03260 A2 2.12304 0.00001 0.00006 0.00010 0.00016 2.12320 A3 2.12894 -0.00020 -0.00060 -0.00096 -0.00156 2.12738 A4 2.07774 -0.00016 -0.00049 -0.00048 -0.00097 2.07677 A5 2.18531 0.00020 0.00080 0.00046 0.00125 2.18657 A6 2.02007 -0.00004 -0.00027 -0.00004 -0.00032 2.01974 A7 1.91782 -0.00025 -0.00056 -0.00113 -0.00170 1.91612 A8 1.92068 -0.00032 -0.00129 -0.00356 -0.00486 1.91582 A9 1.96423 0.00029 0.00113 0.00133 0.00246 1.96669 A10 1.86279 0.00000 -0.00074 -0.00024 -0.00099 1.86180 A11 1.90969 0.00016 0.00010 0.00278 0.00288 1.91257 A12 1.88561 0.00012 0.00129 0.00080 0.00210 1.88771 A13 1.90959 0.00017 0.00013 0.00284 0.00297 1.91256 A14 1.88557 0.00013 0.00130 0.00083 0.00213 1.88770 A15 1.96416 0.00029 0.00114 0.00134 0.00248 1.96664 A16 1.86276 0.00000 -0.00072 -0.00025 -0.00098 1.86178 A17 1.91790 -0.00026 -0.00056 -0.00119 -0.00177 1.91613 A18 1.92085 -0.00033 -0.00135 -0.00359 -0.00495 1.91590 A19 2.02005 -0.00004 -0.00029 -0.00005 -0.00034 2.01971 A20 2.18526 0.00021 0.00086 0.00049 0.00134 2.18661 A21 2.07780 -0.00017 -0.00052 -0.00050 -0.00103 2.07677 A22 2.12295 0.00002 0.00009 0.00015 0.00024 2.12319 A23 2.12900 -0.00020 -0.00062 -0.00100 -0.00162 2.12738 A24 2.03122 0.00019 0.00053 0.00085 0.00138 2.03260 D1 3.14018 0.00001 -0.00156 -0.00080 -0.00236 3.13782 D2 0.01172 0.00005 -0.00433 0.00535 0.00102 0.01275 D3 -0.00661 0.00003 -0.00088 0.00038 -0.00050 -0.00711 D4 -3.13506 0.00007 -0.00364 0.00653 0.00289 -3.13218 D5 -0.06583 -0.00021 0.00414 -0.00278 0.00137 -0.06445 D6 -2.11217 0.00013 0.00616 0.00032 0.00646 -2.10571 D7 2.06697 0.00001 0.00465 0.00089 0.00554 2.07251 D8 3.08852 -0.00017 0.00146 0.00320 0.00466 3.09318 D9 1.04218 0.00018 0.00347 0.00629 0.00975 1.05193 D10 -1.06187 0.00005 0.00197 0.00686 0.00883 -1.05304 D11 1.00435 0.00002 -0.00017 -0.00157 -0.00175 1.00260 D12 -1.01725 -0.00014 -0.00010 -0.00325 -0.00335 -1.02060 D13 -3.14148 0.00000 -0.00002 -0.00016 -0.00018 3.14153 D14 -3.14145 0.00000 -0.00005 -0.00013 -0.00018 3.14155 D15 1.12014 -0.00016 0.00002 -0.00180 -0.00178 1.11836 D16 -1.00409 -0.00001 0.00010 0.00129 0.00139 -1.00270 D17 -1.11974 0.00016 -0.00016 0.00150 0.00134 -1.11840 D18 -3.14134 0.00000 -0.00009 -0.00017 -0.00026 3.14159 D19 1.01762 0.00014 -0.00001 0.00292 0.00291 1.02053 D20 1.06222 -0.00005 -0.00271 -0.00601 -0.00872 1.05351 D21 -2.06595 -0.00002 -0.00537 -0.00118 -0.00655 -2.07250 D22 -3.08829 0.00018 -0.00215 -0.00231 -0.00447 -3.09276 D23 0.06672 0.00021 -0.00482 0.00253 -0.00230 0.06442 D24 -1.04184 -0.00017 -0.00419 -0.00546 -0.00963 -1.05147 D25 2.11317 -0.00014 -0.00685 -0.00062 -0.00746 2.10571 D26 -0.01225 -0.00004 0.00441 -0.00479 -0.00038 -0.01263 D27 3.13433 -0.00005 0.00358 -0.00529 -0.00171 3.13261 D28 -3.14002 -0.00001 0.00166 0.00019 0.00185 -3.13817 D29 0.00656 -0.00002 0.00083 -0.00032 0.00052 0.00707 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.009101 0.001800 NO RMS Displacement 0.004088 0.001200 NO Predicted change in Energy=-1.027957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.281943 3.452909 -1.182753 2 1 0 -7.951414 3.381232 -2.217438 3 1 0 -9.350374 3.571606 -1.022820 4 6 0 -7.419842 3.394140 -0.167124 5 1 0 -7.798603 3.474223 0.853808 6 6 0 -5.929314 3.243085 -0.300451 7 1 0 -5.661184 3.121966 -1.358200 8 1 0 -5.600546 2.329129 0.215005 9 6 0 -5.151595 4.441273 0.298328 10 1 0 -5.419766 4.562402 1.356064 11 1 0 -5.480368 5.355223 -0.217139 12 6 0 -3.661075 4.290113 0.165046 13 1 0 -3.282284 4.210430 -0.855904 14 6 0 -2.798968 4.231306 1.180670 15 1 0 -3.129502 4.302916 2.215353 16 1 0 -1.730504 4.112929 1.020717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088558 0.000000 3 H 1.086836 1.849444 0.000000 4 C 1.333483 2.118141 2.119119 0.000000 5 H 2.093240 3.076451 2.437050 1.091868 0.000000 6 C 2.521378 2.789769 3.511894 1.504083 2.209067 7 H 2.647392 2.459809 3.731592 2.141405 3.096065 8 H 3.225911 3.542637 4.139707 2.142454 2.559445 9 C 3.601326 3.910467 4.486814 2.541275 2.872350 10 H 3.983544 4.535892 4.700047 2.772226 2.663692 11 H 3.521368 3.742179 4.336745 2.758606 3.171640 12 C 4.885683 4.990922 5.856228 3.878329 4.273079 13 H 5.067274 4.933774 6.103907 4.273188 4.884900 14 C 6.021187 6.230366 6.943450 4.885680 5.067185 15 H 6.230352 6.614376 7.051229 4.990900 4.933664 16 H 6.943505 7.051294 7.907686 5.856295 6.103903 6 7 8 9 10 6 C 0.000000 7 H 1.097905 0.000000 8 H 1.099590 1.762737 0.000000 9 C 1.548883 2.178150 2.160938 0.000000 10 H 2.178136 3.082266 2.514399 1.097904 0.000000 11 H 2.160931 2.514389 3.059156 1.099592 1.762727 12 C 2.541233 2.772234 2.758533 1.504082 2.141415 13 H 2.872465 2.663874 3.171826 2.209041 3.096048 14 C 3.601301 3.983563 3.521310 2.521402 2.647447 15 H 3.910430 4.535894 3.742097 2.789801 2.459882 16 H 4.486883 4.700159 4.336859 3.511911 3.731640 11 12 13 14 15 11 H 0.000000 12 C 2.142512 0.000000 13 H 2.559325 1.091865 0.000000 14 C 3.225984 1.333484 2.093242 0.000000 15 H 3.542731 2.118134 3.076445 1.088555 0.000000 16 H 4.139694 2.119120 2.437054 1.086836 1.849445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000024 -0.202234 0.150478 2 1 0 3.038483 -1.288307 0.213149 3 1 0 3.922750 0.328462 0.369910 4 6 0 1.879765 0.440251 -0.181797 5 1 0 1.889207 1.531097 -0.228074 6 6 0 0.561044 -0.214763 -0.488714 7 1 0 0.673488 -1.306591 -0.462962 8 1 0 0.244905 0.045854 -1.509122 9 6 0 -0.561047 0.214745 0.488769 10 1 0 -0.673451 1.306577 0.463035 11 1 0 -0.244899 -0.045881 1.509175 12 6 0 -1.879758 -0.440237 0.181743 13 1 0 -1.889291 -1.531063 0.228411 14 6 0 -3.000014 0.202238 -0.150569 15 1 0 -3.038456 1.288303 -0.213304 16 1 0 -3.922819 -0.328451 -0.369687 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2904616 1.3342090 1.3136896 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4691528446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611709480 A.U. after 13 cycles Convg = 0.1448D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013362 0.000084521 -0.000087827 2 1 0.000002742 -0.000042594 0.000030283 3 1 -0.000013433 -0.000062518 0.000030787 4 6 0.000004814 0.000233032 -0.000047170 5 1 -0.000005541 -0.000100131 0.000004964 6 6 0.000313169 0.000183144 0.000217449 7 1 -0.000068758 -0.000031170 -0.000030915 8 1 0.000060132 -0.000082053 0.000005304 9 6 -0.000324239 -0.000204030 -0.000212203 10 1 0.000070047 0.000030005 0.000033037 11 1 -0.000050116 0.000081473 -0.000005822 12 6 -0.000001185 -0.000192322 0.000040076 13 1 0.000007070 0.000086084 -0.000005284 14 6 0.000010570 -0.000071062 0.000084899 15 1 -0.000003506 0.000036313 -0.000027180 16 1 0.000011596 0.000051307 -0.000030397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324239 RMS 0.000107767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341036 RMS 0.000057754 Search for a local minimum. Step number 12 out of a maximum of 78 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 10 11 12 DE= -1.14D-05 DEPred=-1.03D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 2.75D-02 DXNew= 3.3941D+00 8.2488D-02 Trust test= 1.11D+00 RLast= 2.75D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00238 0.01250 0.01471 Eigenvalues --- 0.02679 0.02681 0.02733 0.02749 0.03266 Eigenvalues --- 0.03910 0.04793 0.05312 0.07084 0.09208 Eigenvalues --- 0.12394 0.12791 0.14109 0.15182 0.15939 Eigenvalues --- 0.15999 0.16001 0.16006 0.17019 0.19788 Eigenvalues --- 0.21945 0.22005 0.24916 0.28520 0.33194 Eigenvalues --- 0.36780 0.37144 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37458 0.37514 Eigenvalues --- 0.53931 0.54426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.71294044D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90484 0.20579 -0.15065 0.04002 Iteration 1 RMS(Cart)= 0.00162665 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05708 -0.00003 0.00000 -0.00008 -0.00007 2.05700 R2 2.05382 0.00001 -0.00003 0.00001 -0.00002 2.05380 R3 2.51992 0.00003 -0.00002 0.00013 0.00011 2.52003 R4 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R5 2.84231 0.00004 0.00058 -0.00006 0.00052 2.84283 R6 2.07474 0.00001 0.00001 0.00005 0.00007 2.07481 R7 2.07792 0.00009 -0.00005 0.00020 0.00016 2.07808 R8 2.92697 -0.00034 -0.00041 -0.00138 -0.00179 2.92517 R9 2.07474 0.00002 0.00001 0.00006 0.00007 2.07481 R10 2.07793 0.00009 -0.00004 0.00020 0.00015 2.07808 R11 2.84230 0.00003 0.00057 -0.00005 0.00052 2.84282 R12 2.06333 0.00000 0.00000 0.00000 0.00001 2.06333 R13 2.51992 0.00003 -0.00002 0.00012 0.00010 2.52002 R14 2.05707 -0.00002 0.00000 -0.00007 -0.00007 2.05700 R15 2.05382 0.00001 -0.00002 0.00000 -0.00002 2.05380 A1 2.03260 0.00003 0.00007 0.00040 0.00047 2.03307 A2 2.12320 0.00000 0.00008 -0.00009 -0.00001 2.12319 A3 2.12738 -0.00003 -0.00015 -0.00032 -0.00047 2.12691 A4 2.07677 -0.00001 -0.00020 -0.00012 -0.00032 2.07644 A5 2.18657 0.00003 0.00026 0.00009 0.00035 2.18692 A6 2.01974 -0.00002 -0.00004 0.00005 0.00001 2.01976 A7 1.91612 -0.00004 0.00001 -0.00148 -0.00147 1.91464 A8 1.91582 0.00006 -0.00019 0.00083 0.00063 1.91645 A9 1.96669 -0.00009 0.00040 -0.00108 -0.00068 1.96601 A10 1.86180 -0.00003 -0.00045 -0.00012 -0.00057 1.86123 A11 1.91257 0.00008 -0.00018 0.00084 0.00066 1.91323 A12 1.88771 0.00003 0.00037 0.00110 0.00148 1.88919 A13 1.91256 0.00007 -0.00017 0.00089 0.00072 1.91327 A14 1.88770 0.00003 0.00037 0.00115 0.00152 1.88922 A15 1.96664 -0.00008 0.00041 -0.00104 -0.00063 1.96601 A16 1.86178 -0.00002 -0.00044 -0.00008 -0.00052 1.86126 A17 1.91613 -0.00005 0.00001 -0.00152 -0.00151 1.91462 A18 1.91590 0.00005 -0.00021 0.00069 0.00047 1.91637 A19 2.01971 -0.00001 -0.00005 0.00010 0.00006 2.01976 A20 2.18661 0.00002 0.00028 0.00004 0.00032 2.18693 A21 2.07677 -0.00001 -0.00021 -0.00013 -0.00034 2.07643 A22 2.12319 0.00000 0.00009 -0.00007 0.00002 2.12321 A23 2.12738 -0.00003 -0.00015 -0.00032 -0.00047 2.12691 A24 2.03260 0.00003 0.00006 0.00038 0.00045 2.03305 D1 3.13782 0.00007 -0.00016 0.00306 0.00289 3.14071 D2 0.01275 0.00001 -0.00173 0.00148 -0.00025 0.01249 D3 -0.00711 -0.00002 -0.00030 0.00055 0.00025 -0.00686 D4 -3.13218 -0.00008 -0.00187 -0.00103 -0.00290 -3.13507 D5 -0.06445 0.00001 -0.00270 0.00062 -0.00207 -0.06653 D6 -2.10571 0.00003 -0.00203 0.00115 -0.00089 -2.10660 D7 2.07251 0.00001 -0.00264 -0.00012 -0.00276 2.06975 D8 3.09318 -0.00005 -0.00421 -0.00091 -0.00512 3.08806 D9 1.05193 -0.00003 -0.00355 -0.00038 -0.00394 1.04799 D10 -1.05304 -0.00005 -0.00416 -0.00165 -0.00581 -1.05885 D11 1.00260 0.00006 -0.00017 0.00214 0.00197 1.00456 D12 -1.02060 0.00004 0.00024 0.00112 0.00136 -1.01924 D13 3.14153 0.00000 -0.00001 0.00012 0.00011 -3.14155 D14 3.14155 0.00000 -0.00002 0.00010 0.00008 -3.14155 D15 1.11836 -0.00003 0.00039 -0.00092 -0.00053 1.11783 D16 -1.00270 -0.00006 0.00015 -0.00192 -0.00177 -1.00447 D17 -1.11840 0.00002 -0.00044 0.00102 0.00058 -1.11782 D18 3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14156 D19 1.02053 -0.00004 -0.00027 -0.00100 -0.00127 1.01925 D20 1.05351 0.00004 0.00378 0.00127 0.00506 1.05856 D21 -2.07250 -0.00001 0.00240 0.00015 0.00255 -2.06995 D22 -3.09276 0.00005 0.00386 0.00060 0.00445 -3.08830 D23 0.06442 0.00000 0.00247 -0.00052 0.00194 0.06636 D24 -1.05147 0.00002 0.00319 0.00002 0.00321 -1.04826 D25 2.10571 -0.00003 0.00180 -0.00111 0.00070 2.10641 D26 -0.01263 -0.00001 0.00172 -0.00155 0.00017 -0.01245 D27 3.13261 0.00007 0.00171 0.00067 0.00237 3.13498 D28 -3.13817 -0.00006 0.00029 -0.00271 -0.00242 -3.14058 D29 0.00707 0.00002 0.00027 -0.00049 -0.00022 0.00686 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005164 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-1.831229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.281279 3.454449 -1.182763 2 1 0 -7.950399 3.383307 -2.217330 3 1 0 -9.349886 3.571100 -1.022569 4 6 0 -7.419545 3.394622 -0.166806 5 1 0 -7.799286 3.471490 0.854010 6 6 0 -5.928745 3.242658 -0.299171 7 1 0 -5.661694 3.119839 -1.357032 8 1 0 -5.600116 2.328804 0.216730 9 6 0 -5.152202 4.441625 0.297122 10 1 0 -5.419189 4.564454 1.354999 11 1 0 -5.480782 5.355496 -0.218782 12 6 0 -3.661406 4.289692 0.164700 13 1 0 -3.281721 4.212574 -0.856118 14 6 0 -2.799607 4.230075 1.180609 15 1 0 -3.130411 4.301348 2.215191 16 1 0 -1.731015 4.113351 1.020370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086826 1.849672 0.000000 4 C 1.333541 2.118156 2.118889 0.000000 5 H 2.093096 3.076320 2.436356 1.091868 0.000000 6 C 2.521906 2.790377 3.512177 1.504361 2.209324 7 H 2.646613 2.459207 3.730719 2.140604 3.095427 8 H 3.227118 3.544073 4.140040 2.143219 2.558946 9 C 3.599403 3.907994 4.485527 2.540136 2.873733 10 H 3.982951 4.534718 4.699996 2.772331 2.666537 11 H 3.519378 3.739349 4.335909 2.757994 3.174243 12 C 4.884313 4.989094 5.855321 3.877455 4.273950 13 H 5.067251 4.933268 6.104246 4.273849 4.886935 14 C 6.019622 6.228456 6.942219 4.884398 5.067436 15 H 6.228545 6.612286 7.049697 4.989262 4.933545 16 H 6.942183 7.049568 7.906633 5.855369 6.104390 6 7 8 9 10 6 C 0.000000 7 H 1.097940 0.000000 8 H 1.099672 1.762457 0.000000 9 C 1.547936 2.177827 2.161273 0.000000 10 H 2.177858 3.082343 2.515257 1.097940 0.000000 11 H 2.161300 2.515255 3.060192 1.099674 1.762478 12 C 2.540133 2.772251 2.757967 1.504357 2.140586 13 H 2.873615 2.666319 3.174043 2.209327 3.095421 14 C 3.599478 3.982937 3.519481 2.521905 2.646589 15 H 3.908134 4.534770 3.739548 2.790395 2.459199 16 H 4.485558 4.699931 4.335942 3.512175 3.730697 11 12 13 14 15 11 H 0.000000 12 C 2.143158 0.000000 13 H 2.558972 1.091869 0.000000 14 C 3.227006 1.333538 2.093083 0.000000 15 H 3.543966 2.118161 3.076315 1.088518 0.000000 16 H 4.139949 2.118886 2.436338 1.086826 1.849662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999162 0.203017 -0.150590 2 1 0 3.037071 1.289216 -0.210667 3 1 0 3.922422 -0.327042 -0.369266 4 6 0 1.879305 -0.440820 0.180659 5 1 0 1.890342 -1.531654 0.226885 6 6 0 0.560036 0.212501 0.490178 7 1 0 0.673709 1.304335 0.469031 8 1 0 0.243649 -0.051483 1.509732 9 6 0 -0.560016 -0.212550 -0.490088 10 1 0 -0.673755 -1.304379 -0.468939 11 1 0 -0.243676 0.051451 -1.509654 12 6 0 -1.879266 0.440818 -0.180608 13 1 0 -1.890210 1.531663 -0.226598 14 6 0 -2.999205 -0.202976 0.150434 15 1 0 -3.037213 -1.289176 0.210394 16 1 0 -3.922424 0.327128 0.369173 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2771216 1.3348179 1.3144175 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859228171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19759229. SCF Done: E(RB3LYP) = -234.611710053 A.U. after 13 cycles Convg = 0.2311D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070064 -0.000047961 0.000030606 2 1 -0.000008035 0.000016366 -0.000003268 3 1 -0.000013615 0.000025065 -0.000018822 4 6 -0.000025523 -0.000111684 0.000023038 5 1 0.000013578 0.000014512 0.000011130 6 6 -0.000220610 0.000100677 -0.000160746 7 1 0.000044406 0.000022673 -0.000019152 8 1 0.000011614 0.000045446 0.000069499 9 6 0.000228500 -0.000091625 0.000158406 10 1 -0.000048146 -0.000021989 0.000017268 11 1 -0.000019867 -0.000047576 -0.000067402 12 6 0.000027867 0.000100354 -0.000023318 13 1 -0.000014562 -0.000010001 -0.000012000 14 6 -0.000066735 0.000040290 -0.000026743 15 1 0.000006737 -0.000012929 0.000003578 16 1 0.000014325 -0.000021617 0.000017926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228500 RMS 0.000069854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111033 RMS 0.000035723 Search for a local minimum. Step number 13 out of a maximum of 78 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 10 11 12 13 DE= -5.73D-07 DEPred=-1.83D-06 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.45D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 0 -1 1 0 0 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00237 0.01250 0.01534 Eigenvalues --- 0.02681 0.02682 0.02706 0.03104 0.03910 Eigenvalues --- 0.04150 0.04887 0.05309 0.07520 0.09208 Eigenvalues --- 0.12428 0.12788 0.13975 0.15649 0.15890 Eigenvalues --- 0.16000 0.16001 0.16012 0.16943 0.19609 Eigenvalues --- 0.21943 0.22003 0.24774 0.28520 0.32915 Eigenvalues --- 0.36749 0.37056 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37497 0.37572 Eigenvalues --- 0.53931 0.54522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.56419809D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61191 0.39521 -0.00006 -0.01729 0.01023 Iteration 1 RMS(Cart)= 0.00042564 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05700 0.00000 0.00003 -0.00003 0.00000 2.05700 R2 2.05380 0.00001 0.00001 0.00004 0.00005 2.05385 R3 2.52003 -0.00004 -0.00005 0.00000 -0.00006 2.51997 R4 2.06333 0.00001 0.00000 0.00002 0.00002 2.06335 R5 2.84283 -0.00004 -0.00010 -0.00005 -0.00015 2.84268 R6 2.07481 0.00002 0.00000 0.00004 0.00004 2.07484 R7 2.07808 0.00000 -0.00008 0.00011 0.00003 2.07811 R8 2.92517 0.00003 0.00060 -0.00041 0.00018 2.92536 R9 2.07481 0.00002 -0.00001 0.00004 0.00004 2.07484 R10 2.07808 0.00000 -0.00008 0.00011 0.00003 2.07811 R11 2.84282 -0.00003 -0.00010 -0.00004 -0.00014 2.84268 R12 2.06333 0.00001 0.00000 0.00002 0.00002 2.06335 R13 2.52002 -0.00003 -0.00005 0.00000 -0.00005 2.51997 R14 2.05700 0.00000 0.00003 -0.00002 0.00000 2.05701 R15 2.05380 0.00001 0.00001 0.00004 0.00005 2.05385 A1 2.03307 -0.00002 -0.00019 0.00001 -0.00018 2.03289 A2 2.12319 0.00000 0.00003 -0.00003 0.00000 2.12320 A3 2.12691 0.00002 0.00016 0.00002 0.00018 2.12709 A4 2.07644 0.00004 0.00008 0.00015 0.00023 2.07667 A5 2.18692 -0.00005 -0.00011 -0.00012 -0.00023 2.18669 A6 2.01976 0.00001 0.00002 -0.00002 0.00000 2.01975 A7 1.91464 0.00001 0.00060 0.00002 0.00062 1.91526 A8 1.91645 -0.00003 -0.00032 -0.00004 -0.00036 1.91610 A9 1.96601 0.00011 0.00034 0.00021 0.00055 1.96656 A10 1.86123 0.00004 0.00012 0.00025 0.00036 1.86159 A11 1.91323 -0.00005 -0.00021 0.00001 -0.00021 1.91303 A12 1.88919 -0.00009 -0.00056 -0.00044 -0.00099 1.88819 A13 1.91327 -0.00005 -0.00023 -0.00001 -0.00024 1.91303 A14 1.88922 -0.00009 -0.00058 -0.00045 -0.00103 1.88819 A15 1.96601 0.00011 0.00033 0.00023 0.00055 1.96656 A16 1.86126 0.00004 0.00010 0.00023 0.00033 1.86159 A17 1.91462 0.00001 0.00061 0.00003 0.00065 1.91527 A18 1.91637 -0.00002 -0.00026 -0.00002 -0.00028 1.91609 A19 2.01976 0.00001 0.00000 -0.00002 -0.00002 2.01974 A20 2.18693 -0.00005 -0.00010 -0.00013 -0.00023 2.18670 A21 2.07643 0.00004 0.00009 0.00015 0.00024 2.07667 A22 2.12321 0.00000 0.00003 -0.00003 -0.00001 2.12320 A23 2.12691 0.00002 0.00016 0.00002 0.00017 2.12708 A24 2.03305 -0.00002 -0.00018 0.00002 -0.00016 2.03289 D1 3.14071 -0.00002 -0.00100 0.00045 -0.00055 3.14015 D2 0.01249 0.00000 0.00023 -0.00024 -0.00001 0.01248 D3 -0.00686 0.00002 -0.00008 0.00025 0.00017 -0.00669 D4 -3.13507 0.00004 0.00115 -0.00043 0.00072 -3.13436 D5 -0.06653 0.00000 -0.00117 0.00058 -0.00059 -0.06712 D6 -2.10660 -0.00004 -0.00148 0.00030 -0.00118 -2.10778 D7 2.06975 0.00002 -0.00077 0.00074 -0.00003 2.06972 D8 3.08806 0.00002 0.00002 -0.00009 -0.00007 3.08799 D9 1.04799 -0.00002 -0.00028 -0.00037 -0.00066 1.04733 D10 -1.05885 0.00004 0.00042 0.00007 0.00049 -1.05836 D11 1.00456 -0.00005 -0.00089 -0.00016 -0.00106 1.00351 D12 -1.01924 -0.00002 -0.00057 -0.00018 -0.00074 -1.01998 D13 -3.14155 0.00000 -0.00005 0.00002 -0.00003 -3.14157 D14 -3.14155 0.00000 -0.00004 0.00000 -0.00004 -3.14159 D15 1.11783 0.00003 0.00029 -0.00001 0.00028 1.11811 D16 -1.00447 0.00005 0.00080 0.00019 0.00099 -1.00348 D17 -1.11782 -0.00002 -0.00033 0.00005 -0.00027 -1.11809 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 1.01925 0.00002 0.00052 0.00024 0.00076 1.02001 D20 1.05856 -0.00003 -0.00015 -0.00014 -0.00029 1.05827 D21 -2.06995 -0.00002 0.00084 -0.00062 0.00022 -2.06973 D22 -3.08830 -0.00002 0.00022 0.00002 0.00024 -3.08806 D23 0.06636 0.00000 0.00121 -0.00045 0.00075 0.06712 D24 -1.04826 0.00002 0.00055 0.00030 0.00085 -1.04741 D25 2.10641 0.00004 0.00153 -0.00017 0.00136 2.10777 D26 -0.01245 0.00000 -0.00018 0.00014 -0.00004 -0.01250 D27 3.13498 -0.00003 -0.00095 0.00027 -0.00068 3.13430 D28 -3.14058 0.00002 0.00083 -0.00035 0.00049 -3.14009 D29 0.00686 -0.00001 0.00007 -0.00022 -0.00015 0.00671 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-4.342873D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5044 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0979 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5479 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0979 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5044 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.65 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9714 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3011 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7234 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.701 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8048 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6441 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 106.6405 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6201 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.2424 -DE/DX = -0.0001 ! ! A13 A(6,9,10) 109.6226 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2443 -DE/DX = -0.0001 ! ! A15 A(6,9,12) 112.644 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 106.6423 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6998 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8001 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7239 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3016 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9704 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6509 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.863 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4853 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9493 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3931 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.6265 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8118 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.6993 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.588 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9327 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0451 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6676 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.5573 -DE/DX = -0.0001 ! ! D12 D(4,6,9,11) -58.3982 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9973 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9975 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0471 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.5521 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0464 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0019 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.399 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6512 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5996 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9468 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8024 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0607 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.6885 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7135 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6213 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.942 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.281279 3.454449 -1.182763 2 1 0 -7.950399 3.383307 -2.217330 3 1 0 -9.349886 3.571100 -1.022569 4 6 0 -7.419545 3.394622 -0.166806 5 1 0 -7.799286 3.471490 0.854010 6 6 0 -5.928745 3.242658 -0.299171 7 1 0 -5.661694 3.119839 -1.357032 8 1 0 -5.600116 2.328804 0.216730 9 6 0 -5.152202 4.441625 0.297122 10 1 0 -5.419189 4.564454 1.354999 11 1 0 -5.480782 5.355496 -0.218782 12 6 0 -3.661406 4.289692 0.164700 13 1 0 -3.281721 4.212574 -0.856118 14 6 0 -2.799607 4.230075 1.180609 15 1 0 -3.130411 4.301348 2.215191 16 1 0 -1.731015 4.113351 1.020370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.086826 1.849672 0.000000 4 C 1.333541 2.118156 2.118889 0.000000 5 H 2.093096 3.076320 2.436356 1.091868 0.000000 6 C 2.521906 2.790377 3.512177 1.504361 2.209324 7 H 2.646613 2.459207 3.730719 2.140604 3.095427 8 H 3.227118 3.544073 4.140040 2.143219 2.558946 9 C 3.599403 3.907994 4.485527 2.540136 2.873733 10 H 3.982951 4.534718 4.699996 2.772331 2.666537 11 H 3.519378 3.739349 4.335909 2.757994 3.174243 12 C 4.884313 4.989094 5.855321 3.877455 4.273950 13 H 5.067251 4.933268 6.104246 4.273849 4.886935 14 C 6.019622 6.228456 6.942219 4.884398 5.067436 15 H 6.228545 6.612286 7.049697 4.989262 4.933545 16 H 6.942183 7.049568 7.906633 5.855369 6.104390 6 7 8 9 10 6 C 0.000000 7 H 1.097940 0.000000 8 H 1.099672 1.762457 0.000000 9 C 1.547936 2.177827 2.161273 0.000000 10 H 2.177858 3.082343 2.515257 1.097940 0.000000 11 H 2.161300 2.515255 3.060192 1.099674 1.762478 12 C 2.540133 2.772251 2.757967 1.504357 2.140586 13 H 2.873615 2.666319 3.174043 2.209327 3.095421 14 C 3.599478 3.982937 3.519481 2.521905 2.646589 15 H 3.908134 4.534770 3.739548 2.790395 2.459199 16 H 4.485558 4.699931 4.335942 3.512175 3.730697 11 12 13 14 15 11 H 0.000000 12 C 2.143158 0.000000 13 H 2.558972 1.091869 0.000000 14 C 3.227006 1.333538 2.093083 0.000000 15 H 3.543966 2.118161 3.076315 1.088518 0.000000 16 H 4.139949 2.118886 2.436338 1.086826 1.849662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999162 0.203017 -0.150590 2 1 0 3.037071 1.289216 -0.210667 3 1 0 3.922422 -0.327042 -0.369266 4 6 0 1.879305 -0.440820 0.180659 5 1 0 1.890342 -1.531654 0.226885 6 6 0 0.560036 0.212501 0.490178 7 1 0 0.673709 1.304335 0.469031 8 1 0 0.243649 -0.051483 1.509732 9 6 0 -0.560016 -0.212550 -0.490088 10 1 0 -0.673755 -1.304379 -0.468939 11 1 0 -0.243676 0.051451 -1.509654 12 6 0 -1.879266 0.440818 -0.180608 13 1 0 -1.890210 1.531663 -0.226598 14 6 0 -2.999205 -0.202976 0.150434 15 1 0 -3.037213 -1.289176 0.210394 16 1 0 -3.922424 0.327128 0.369173 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2771216 1.3348179 1.3144175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76791 -0.70914 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54726 -0.47485 -0.45809 -0.43912 Alpha occ. eigenvalues -- -0.40102 -0.39949 -0.38031 -0.35058 -0.33826 Alpha occ. eigenvalues -- -0.32897 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01998 0.02738 0.10999 0.11372 0.12807 Alpha virt. eigenvalues -- 0.14704 0.15085 0.15789 0.18790 0.18825 Alpha virt. eigenvalues -- 0.19140 0.20594 0.24365 0.29681 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37740 0.48794 0.51652 0.53038 Alpha virt. eigenvalues -- 0.53188 0.54838 0.58053 0.60563 0.60760 Alpha virt. eigenvalues -- 0.65083 0.66980 0.67849 0.68779 0.70381 Alpha virt. eigenvalues -- 0.74653 0.76281 0.79365 0.83496 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90040 0.90134 0.93155 Alpha virt. eigenvalues -- 0.93343 0.95926 0.96570 0.99382 1.10439 Alpha virt. eigenvalues -- 1.17504 1.18921 1.30450 1.30964 1.33670 Alpha virt. eigenvalues -- 1.37819 1.47368 1.48772 1.60935 1.62162 Alpha virt. eigenvalues -- 1.67713 1.71147 1.75453 1.85524 1.90214 Alpha virt. eigenvalues -- 1.91166 1.94136 1.98901 1.99901 2.01724 Alpha virt. eigenvalues -- 2.08910 2.13614 2.20164 2.23356 2.25388 Alpha virt. eigenvalues -- 2.34867 2.35759 2.41834 2.46351 2.51922 Alpha virt. eigenvalues -- 2.59870 2.61720 2.78453 2.78797 2.85121 Alpha virt. eigenvalues -- 2.93628 4.10560 4.12831 4.18617 4.32151 Alpha virt. eigenvalues -- 4.39381 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007040 0.368709 0.365385 0.684977 -0.047490 -0.032333 2 H 0.368709 0.574902 -0.043768 -0.035272 0.006121 -0.012408 3 H 0.365385 -0.043768 0.568427 -0.024701 -0.008206 0.004902 4 C 0.684977 -0.035272 -0.024701 4.770581 0.367094 0.388313 5 H -0.047490 0.006121 -0.008206 0.367094 0.610172 -0.056905 6 C -0.032333 -0.012408 0.004902 0.388313 -0.056905 5.054431 7 H -0.006772 0.007097 0.000054 -0.037984 0.005403 0.367804 8 H 0.000812 0.000154 -0.000207 -0.032343 -0.001952 0.363159 9 C -0.001590 0.000192 -0.000103 -0.041084 -0.002103 0.351955 10 H 0.000083 0.000020 0.000005 -0.002065 0.004039 -0.038443 11 H 0.001646 0.000065 -0.000051 0.000504 -0.000168 -0.043915 12 C -0.000045 -0.000008 0.000002 0.003964 0.000030 -0.041081 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002105 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001588 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000192 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006772 0.000812 -0.001590 0.000083 0.001646 -0.000045 2 H 0.007097 0.000154 0.000192 0.000020 0.000065 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037984 -0.032343 -0.041084 -0.002065 0.000504 0.003964 5 H 0.005403 -0.001952 -0.002103 0.004039 -0.000168 0.000030 6 C 0.367804 0.363159 0.351955 -0.038443 -0.043915 -0.041081 7 H 0.597740 -0.035525 -0.038446 0.005351 -0.004587 -0.002067 8 H -0.035525 0.596067 -0.043917 -0.004587 0.006284 0.000504 9 C -0.038446 -0.043917 5.054435 0.367802 0.363160 0.388312 10 H 0.005351 -0.004587 0.367802 0.597737 -0.035522 -0.037985 11 H -0.004587 0.006284 0.363160 -0.035522 0.596068 -0.032351 12 C -0.002067 0.000504 0.388312 -0.037985 -0.032351 4.770587 13 H 0.004041 -0.000168 -0.056908 0.005403 -0.001950 0.367093 14 C 0.000083 0.001645 -0.032333 -0.006772 0.000811 0.684978 15 H 0.000020 0.000065 -0.012408 0.007097 0.000154 -0.035272 16 H 0.000005 -0.000051 0.004902 0.000054 -0.000207 -0.024700 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002105 -0.001588 0.000192 -0.000103 7 H 0.004041 0.000083 0.000020 0.000005 8 H -0.000168 0.001645 0.000065 -0.000051 9 C -0.056908 -0.032333 -0.012408 0.004902 10 H 0.005403 -0.006772 0.007097 0.000054 11 H -0.001950 0.000811 0.000154 -0.000207 12 C 0.367093 0.684978 -0.035272 -0.024700 13 H 0.610178 -0.047490 0.006122 -0.008207 14 C -0.047490 5.007043 0.368709 0.365384 15 H 0.006122 0.368709 0.574905 -0.043770 16 H -0.008207 0.365384 -0.043770 0.568431 Mulliken atomic charges: 1 1 C -0.340421 2 H 0.134197 3 H 0.138260 4 C -0.041963 5 H 0.123960 6 C -0.301875 7 H 0.137783 8 H 0.150059 9 C -0.301865 10 H 0.137782 11 H 0.150061 12 C -0.041964 13 H 0.123956 14 C -0.340423 15 H 0.134195 16 H 0.138258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067963 4 C 0.081997 6 C -0.014033 9 C -0.014022 12 C 0.081992 14 C -0.067970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3807 YY= -35.8047 ZZ= -40.5309 XY= -0.1569 XZ= -1.1364 YZ= -0.4402 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4341 ZZ= -2.2921 XY= -0.1569 XZ= -1.1364 YZ= -0.4402 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0000 ZZZ= 0.0005 XYY= 0.0000 XXY= -0.0007 XXZ= 0.0002 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0003 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4308 YYYY= -100.4566 ZZZZ= -83.7355 XXXY= -8.3191 XXXZ= -27.2184 YYYX= 1.2025 YYYZ= -0.9627 ZZZX= 0.3534 ZZZY= -0.8950 XXYY= -187.0971 XXZZ= -215.9169 YYZZ= -33.4089 XXYZ= -0.2226 YYXZ= -0.4390 ZZXY= -0.0962 N-N= 2.114859228171D+02 E-N=-9.649384948069D+02 KE= 2.322229287190D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Dec-2011 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\1,5-hexadiene optimisation DFT/B3YLP anti2\\0,1\C,-8.2812789279,3.4544490025,-1.182762708\H,-7.9 503986136,3.3833073378,-2.2173304148\H,-9.3498861226,3.5711000407,-1.0 225689725\C,-7.4195454806,3.3946219694,-0.166805994\H,-7.7992857301,3. 471489798,0.8540099904\C,-5.9287445834,3.2426584775,-0.2991706781\H,-5 .6616937587,3.1198388063,-1.357032427\H,-5.6001163272,2.3288043931,0.2 167296335\C,-5.1522017257,4.4416252063,0.2971222608\H,-5.4191894556,4. 5644536798,1.3549991862\H,-5.480782261,5.3554964417,-0.2187816613\C,-3 .6614063209,4.2896915312,0.164700401\H,-3.2817209688,4.2125744276,-0.8 561177009\C,-2.7996070133,4.2300751181,1.1806091788\H,-3.130411014,4.3 013478693,2.2151911821\H,-1.7310147664,4.1133506806,1.0203704838\\Vers ion=EM64L-G09RevB.01\State=1-A\HF=-234.6117101\RMSD=2.311e-09\RMSF=6.9 85e-05\Dipole=-0.0000239,-0.0000546,0.0000001\Quadrupole=0.3367386,-1. 9718545,1.6351159,-0.5262436,-0.5527222,-0.0980259\PG=C01 [X(C6H10)]\\ @ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 10 minutes 34.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:15:47 2011.