Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51482/Gau-15070.inp -scrdir=/home/scan-user-1/run/51482/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15071. 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.415586.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/B3LYP 6-31G* gauche1 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.76168 0.02221 -0.78899 H -4.37887 -0.30147 0.15631 H -5.04756 -0.70068 -1.52424 C -4.88568 1.3446 -1.05821 H -5.26849 1.66828 -2.00351 C -4.47422 2.38502 0. H -5.32051 2.98795 0.25531 H -3.69872 3.0077 -0.39469 C -3.96089 1.6615 1.25881 H -3.67501 2.38439 1.99406 H -4.73639 1.03883 1.6535 C -2.74288 0.79373 0.89135 H -2.25261 0.21583 1.64671 C -2.28984 0.75953 -0.38542 H -1.44355 0.1566 -0.64074 H -2.7801 1.33743 -1.14078 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) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -4.761677 0.022211 -0.788986 2 1 0 -4.378867 -0.301470 0.156311 3 1 0 -5.047561 -0.700683 -1.524239 4 6 0 -4.885682 1.344597 -1.058214 5 1 0 -5.268492 1.668277 -2.003511 6 6 0 -4.474223 2.385023 0.000000 7 1 0 -5.320505 2.987951 0.255312 8 1 0 -3.698723 3.007696 -0.394688 9 6 0 -3.960890 1.661499 1.258810 10 1 0 -3.675006 2.384392 1.994062 11 1 0 -4.736390 1.038826 1.653498 12 6 0 -2.742877 0.793734 0.891350 13 1 0 -2.252611 0.215829 1.646708 14 6 0 -2.289837 0.759528 -0.385424 15 1 0 -1.443555 0.156600 -0.640737 16 1 0 -2.780103 1.337432 -1.140782 --------------------------------------------------------------------- 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 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 2.742626 2.289859 3.808690 2.514809 3.514628 10 H 3.808690 3.329655 4.876478 3.444314 4.362638 11 H 2.645728 2.041026 3.636032 2.732977 3.748741 12 C 2.737578 2.101479 3.657857 2.948875 3.940023 13 H 3.502215 2.647611 4.325118 3.940023 4.952701 14 C 2.610842 2.404837 3.321770 2.744697 3.509476 15 H 3.324150 3.075902 3.808460 3.665223 4.332720 16 H 2.404206 2.631444 3.072836 2.107209 2.654400 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732977 1.540000 2.148263 13 H 3.514628 4.362639 3.748741 2.271265 2.616587 14 C 2.749969 3.815935 2.653169 2.511867 3.197004 15 H 3.815935 4.883666 3.643497 3.494278 4.109088 16 H 2.295402 3.335706 2.047022 2.693941 3.424066 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 4.109087 2.107479 2.427032 1.070000 0.000000 16 H 3.424066 2.103938 3.050630 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 -1.083479 -1.023331 0.717138 2 1 0 -0.202905 -0.850386 1.299872 3 1 0 -1.672169 -1.900340 0.888013 4 6 0 -1.455722 -0.135416 -0.236596 5 1 0 -2.336297 -0.308361 -0.819330 6 6 0 -0.608449 1.126823 -0.482528 7 1 0 -1.207317 1.997086 -0.312529 8 1 0 -0.255698 1.128372 -1.492709 9 6 0 0.593048 1.134303 0.480772 10 1 0 1.181738 2.011313 0.309898 11 1 0 0.240298 1.132754 1.490953 12 6 0 1.454969 -0.118226 0.236100 13 1 0 2.337495 -0.280318 0.819001 14 6 0 1.099539 -1.015859 -0.714948 15 1 0 1.698406 -1.886123 -0.884947 16 1 0 0.217013 -0.853767 -1.297849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7793635 3.6583262 2.7540595 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 233.8005872628 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=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.563115289 A.U. after 14 cycles Convg = 0.5574D-08 -V/T = 2.0086 ********************************************************************** 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 -- -10.18018 -10.17990 -10.17697 -10.17684 -10.16275 Alpha occ. eigenvalues -- -10.16270 -0.81892 -0.73970 -0.70758 -0.64253 Alpha occ. eigenvalues -- -0.55252 -0.52728 -0.48820 -0.47566 -0.41877 Alpha occ. eigenvalues -- -0.41205 -0.38035 -0.37869 -0.35312 -0.33557 Alpha occ. eigenvalues -- -0.32512 -0.26667 -0.20804 Alpha virt. eigenvalues -- 0.01375 0.03382 0.11479 0.13269 0.14806 Alpha virt. eigenvalues -- 0.15134 0.17287 0.17843 0.18966 0.20218 Alpha virt. eigenvalues -- 0.21230 0.21426 0.23411 0.28883 0.29745 Alpha virt. eigenvalues -- 0.35634 0.38904 0.49361 0.53893 0.56056 Alpha virt. eigenvalues -- 0.56110 0.58492 0.60325 0.62408 0.62596 Alpha virt. eigenvalues -- 0.63067 0.67067 0.68440 0.69093 0.72814 Alpha virt. eigenvalues -- 0.80001 0.80262 0.84321 0.87513 0.87970 Alpha virt. eigenvalues -- 0.90149 0.90510 0.92822 0.93275 0.94754 Alpha virt. eigenvalues -- 0.98146 0.99186 0.99766 1.06168 1.14903 Alpha virt. eigenvalues -- 1.16470 1.20462 1.25910 1.30946 1.34944 Alpha virt. eigenvalues -- 1.41684 1.49287 1.54135 1.55837 1.71890 Alpha virt. eigenvalues -- 1.74921 1.79379 1.82988 1.84747 1.92752 Alpha virt. eigenvalues -- 1.95777 1.98637 1.98801 2.04874 2.11552 Alpha virt. eigenvalues -- 2.17060 2.17085 2.19110 2.28912 2.36827 Alpha virt. eigenvalues -- 2.37002 2.39435 2.43657 2.44540 2.46733 Alpha virt. eigenvalues -- 2.54570 2.62042 2.75990 2.79465 2.83131 Alpha virt. eigenvalues -- 2.88069 4.18238 4.22016 4.22312 4.31567 Alpha virt. eigenvalues -- 4.41141 4.58313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044695 0.380518 0.363878 0.689196 -0.044847 -0.058027 2 H 0.380518 0.553022 -0.040060 -0.037568 0.005957 -0.019101 3 H 0.363878 -0.040060 0.576504 -0.031985 -0.007405 0.006428 4 C 0.689196 -0.037568 -0.031985 4.915646 0.370064 0.379992 5 H -0.044847 0.005957 -0.007405 0.370064 0.595960 -0.048970 6 C -0.058027 -0.019101 0.006428 0.379992 -0.048970 5.041403 7 H 0.001199 -0.000007 -0.000159 -0.031901 -0.000576 0.369482 8 H 0.000631 0.000689 -0.000195 -0.041450 -0.000161 0.365473 9 C -0.005406 0.003999 -0.000053 -0.045158 0.003913 0.381208 10 H 0.000612 0.000244 -0.000014 0.004861 -0.000126 -0.032222 11 H 0.005812 0.001229 -0.000024 -0.008810 -0.000004 -0.035077 12 C -0.030058 -0.003416 0.001041 -0.006399 0.000273 -0.044901 13 H -0.000610 0.001186 -0.000021 0.000279 0.000007 0.003925 14 C -0.046927 -0.009807 0.002385 -0.029927 -0.000603 -0.005314 15 H 0.002355 0.000185 -0.000045 0.001019 -0.000020 -0.000062 16 H -0.009599 -0.000141 0.000178 -0.003081 0.001161 0.004083 7 8 9 10 11 12 1 C 0.001199 0.000631 -0.005406 0.000612 0.005812 -0.030058 2 H -0.000007 0.000689 0.003999 0.000244 0.001229 -0.003416 3 H -0.000159 -0.000195 -0.000053 -0.000014 -0.000024 0.001041 4 C -0.031901 -0.041450 -0.045158 0.004861 -0.008810 -0.006399 5 H -0.000576 -0.000161 0.003913 -0.000126 -0.000004 0.000273 6 C 0.369482 0.365473 0.381208 -0.032222 -0.035077 -0.044901 7 H 0.577261 -0.033466 -0.032230 -0.003003 -0.002543 0.004864 8 H -0.033466 0.583579 -0.035062 -0.002521 0.006001 -0.008829 9 C -0.032230 -0.035062 5.041576 0.369528 0.365587 0.379799 10 H -0.003003 -0.002521 0.369528 0.576837 -0.033417 -0.031800 11 H -0.002543 0.006001 0.365587 -0.033417 0.583266 -0.041535 12 C 0.004864 -0.008829 0.379799 -0.031800 -0.041535 4.916493 13 H -0.000127 -0.000002 -0.049008 -0.000589 -0.000172 0.369956 14 C 0.000589 0.005842 -0.057467 0.001179 0.000655 0.689240 15 H -0.000014 -0.000025 0.006343 -0.000156 -0.000192 -0.031665 16 H 0.000226 0.001231 -0.019010 -0.000012 0.000681 -0.037923 13 14 15 16 1 C -0.000610 -0.046927 0.002355 -0.009599 2 H 0.001186 -0.009807 0.000185 -0.000141 3 H -0.000021 0.002385 -0.000045 0.000178 4 C 0.000279 -0.029927 0.001019 -0.003081 5 H 0.000007 -0.000603 -0.000020 0.001161 6 C 0.003925 -0.005314 -0.000062 0.004083 7 H -0.000127 0.000589 -0.000014 0.000226 8 H -0.000002 0.005842 -0.000025 0.001231 9 C -0.049008 -0.057467 0.006343 -0.019010 10 H -0.000589 0.001179 -0.000156 -0.000012 11 H -0.000172 0.000655 -0.000192 0.000681 12 C 0.369956 0.689240 -0.031665 -0.037923 13 H 0.596777 -0.045251 -0.007448 0.006041 14 C -0.045251 5.044137 0.364075 0.380288 15 H -0.007448 0.364075 0.575700 -0.040078 16 H 0.006041 0.380288 -0.040078 0.553533 Mulliken atomic charges: 1 1 C -0.293422 2 H 0.163070 3 H 0.129549 4 C -0.124778 5 H 0.125376 6 C -0.308321 7 H 0.150403 8 H 0.158266 9 C -0.308559 10 H 0.150599 11 H 0.158543 12 C -0.125141 13 H 0.125056 14 C -0.293092 15 H 0.130027 16 H 0.162422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000803 4 C 0.000599 6 C 0.000348 9 C 0.000584 12 C -0.000085 14 C -0.000643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 554.3451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.2938 Z= 0.0009 Tot= 0.2938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3329 YY= -36.9202 ZZ= -38.0422 XY= -0.0152 XZ= 2.2064 YZ= 0.0189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5678 YY= 0.8449 ZZ= -0.2771 XY= -0.0152 XZ= 2.2064 YZ= 0.0189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.8645 ZZZ= 0.0077 XYY= 0.0084 XXY= -2.1241 XXZ= -0.0389 XZZ= -0.0025 YZZ= 0.0560 YYZ= -0.0008 XYZ= 0.7872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -349.0830 YYYY= -261.7022 ZZZZ= -137.4907 XXXY= -0.1595 XXXZ= 13.9885 YYYX= 0.0198 YYYZ= -0.0069 ZZZX= 4.7608 ZZZY= 0.0347 XXYY= -95.4803 XXZZ= -84.1309 YYZZ= -67.8868 XXYZ= 0.1411 YYXZ= -3.4222 ZZXY= -0.0233 N-N= 2.338005872628D+02 E-N=-1.010006725480D+03 KE= 2.325536813420D+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 -0.031301525 0.029957348 -0.017699190 2 1 -0.006422170 -0.012049385 -0.003105085 3 1 -0.003452723 -0.011020239 -0.006498713 4 6 -0.006421609 -0.022288972 0.029869766 5 1 -0.003040742 0.006390762 -0.011455533 6 6 -0.009626007 -0.036347511 -0.002174481 7 1 -0.013555760 0.013663308 0.002702614 8 1 0.010245262 0.015203679 -0.005912827 9 6 0.026275157 -0.002576567 -0.027385913 10 1 0.003206302 0.010957973 0.015690874 11 1 -0.013322030 -0.007759984 0.011484271 12 6 0.006529863 0.024426702 -0.026841420 13 1 0.003273989 -0.007331937 0.011097151 14 6 0.015192871 0.005759884 0.042964524 15 1 0.010398217 -0.005603004 -0.005446067 16 1 0.012020904 -0.001382056 -0.007289970 ------------------------------------------------------------------- Cartesian Forces: Max 0.042964524 RMS 0.016176307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109443904 RMS 0.031892830 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=-1.91147981D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.31020448 RMS(Int)= 0.01531420 Iteration 2 RMS(Cart)= 0.03420185 RMS(Int)= 0.00101816 Iteration 3 RMS(Cart)= 0.00063845 RMS(Int)= 0.00098525 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00098525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00138 0.00000 -0.00123 -0.00123 2.02078 R2 2.02201 0.01283 0.00000 0.01141 0.01141 2.03342 R3 2.56096 -0.01587 0.00000 -0.01089 -0.01089 2.55007 R4 2.02201 0.01313 0.00000 0.01168 0.01168 2.03369 R5 2.91018 0.02573 0.00000 0.02707 0.02707 2.93725 R6 2.02201 0.01907 0.00000 0.01696 0.01696 2.03897 R7 2.02201 0.01845 0.00000 0.01641 0.01641 2.03841 R8 2.91018 0.02505 0.00000 0.02635 0.02635 2.93653 R9 2.02201 0.01905 0.00000 0.01694 0.01694 2.03895 R10 2.02201 0.01840 0.00000 0.01636 0.01636 2.03837 R11 2.91018 0.02510 0.00000 0.02641 0.02641 2.93659 R12 2.02201 0.01329 0.00000 0.01182 0.01182 2.03382 R13 2.56096 -0.01584 0.00000 -0.01087 -0.01087 2.55009 R14 2.02201 0.01268 0.00000 0.01128 0.01128 2.03328 R15 2.02201 -0.00109 0.00000 -0.00097 -0.00097 2.02103 A1 2.09241 -0.01094 0.00000 -0.01561 -0.01563 2.07679 A2 2.09836 0.01540 0.00000 0.02198 0.02196 2.12032 A3 2.09241 -0.00446 0.00000 -0.00637 -0.00639 2.08602 A4 2.09836 -0.03743 0.00000 -0.04510 -0.04523 2.05313 A5 2.09241 0.07991 0.00000 0.09741 0.09728 2.18970 A6 2.09241 -0.04248 0.00000 -0.05230 -0.05243 2.03999 A7 1.91063 -0.05793 0.00000 -0.08326 -0.08274 1.82789 A8 1.91063 -0.00657 0.00000 0.00861 0.00784 1.91848 A9 1.91063 0.10944 0.00000 0.13717 0.13709 2.04773 A10 1.91063 0.01166 0.00000 0.00198 0.00059 1.91122 A11 1.91063 -0.01733 0.00000 -0.01914 -0.01708 1.89356 A12 1.91063 -0.03928 0.00000 -0.04535 -0.04802 1.86262 A13 1.91063 -0.01723 0.00000 -0.01913 -0.01707 1.89356 A14 1.91063 -0.03883 0.00000 -0.04469 -0.04735 1.86328 A15 1.91063 0.10851 0.00000 0.13600 0.13592 2.04655 A16 1.91063 0.01154 0.00000 0.00193 0.00057 1.91120 A17 1.91063 -0.05770 0.00000 -0.08308 -0.08254 1.82809 A18 1.91063 -0.00630 0.00000 0.00896 0.00818 1.91881 A19 2.09241 -0.04183 0.00000 -0.05160 -0.05172 2.04069 A20 2.09836 0.07773 0.00000 0.09475 0.09463 2.19298 A21 2.09241 -0.03590 0.00000 -0.04315 -0.04327 2.04915 A22 2.09836 -0.00521 0.00000 -0.00743 -0.00745 2.09091 A23 2.09241 0.01598 0.00000 0.02281 0.02279 2.11520 A24 2.09241 -0.01078 0.00000 -0.01538 -0.01540 2.07702 D1 3.14159 0.01043 0.00000 0.02500 0.02503 -3.11656 D2 0.00000 -0.00181 0.00000 -0.00517 -0.00520 -0.00520 D3 0.00000 0.00531 0.00000 0.01323 0.01326 0.01326 D4 3.14159 -0.00693 0.00000 -0.01694 -0.01697 3.12462 D5 -2.09440 0.00649 0.00000 0.02910 0.03050 -2.06389 D6 2.09440 0.03170 0.00000 0.07239 0.07330 2.16770 D7 0.00000 0.01681 0.00000 0.03867 0.03630 0.03630 D8 1.04720 -0.00571 0.00000 -0.00096 0.00048 1.04767 D9 -1.04720 0.01950 0.00000 0.04233 0.04328 -1.00392 D10 -3.14159 0.00461 0.00000 0.00860 0.00627 -3.13532 D11 3.14159 0.03720 0.00000 0.08328 0.08268 -3.05891 D12 -1.04720 0.01700 0.00000 0.04657 0.04653 -1.00066 D13 1.04720 0.05196 0.00000 0.11346 0.11226 1.15946 D14 -1.04720 0.02266 0.00000 0.05358 0.05361 -0.99359 D15 1.04720 0.00247 0.00000 0.01686 0.01746 1.06466 D16 3.14159 0.03742 0.00000 0.08376 0.08318 -3.05841 D17 1.04720 0.00227 0.00000 0.01651 0.01712 1.06432 D18 3.14159 -0.01792 0.00000 -0.02020 -0.01903 3.12257 D19 -1.04720 0.01704 0.00000 0.04670 0.04670 -1.00050 D20 -3.14159 0.00435 0.00000 0.00801 0.00570 -3.13589 D21 0.00000 0.01647 0.00000 0.03788 0.03553 0.03553 D22 1.04720 -0.00566 0.00000 -0.00097 0.00045 1.04765 D23 -2.09439 0.00646 0.00000 0.02890 0.03028 -2.06412 D24 -1.04720 0.01939 0.00000 0.04205 0.04301 -1.00419 D25 2.09440 0.03151 0.00000 0.07193 0.07283 2.16723 D26 3.14159 -0.00689 0.00000 -0.01684 -0.01688 3.12471 D27 0.00000 -0.00184 0.00000 -0.00525 -0.00529 -0.00529 D28 0.00000 0.00523 0.00000 0.01303 0.01307 0.01307 D29 3.14159 0.01027 0.00000 0.02463 0.02467 -3.11692 Item Value Threshold Converged? Maximum Force 0.109444 0.000450 NO RMS Force 0.031893 0.000300 NO Maximum Displacement 0.967014 0.001800 NO RMS Displacement 0.324402 0.001200 NO Predicted change in Energy=-8.559424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.115668 -0.011946 -1.003585 2 1 0 -4.683840 -0.518852 -0.166875 3 1 0 -5.559283 -0.592983 -1.793181 4 6 0 -5.127270 1.335148 -1.082224 5 1 0 -5.598959 1.781027 -1.940635 6 6 0 -4.548004 2.305717 -0.015279 7 1 0 -5.396468 2.880579 0.322111 8 1 0 -3.825237 2.964027 -0.471121 9 6 0 -3.856994 1.672915 1.224402 10 1 0 -3.585315 2.464117 1.905838 11 1 0 -4.585571 1.029365 1.691868 12 6 0 -2.536922 0.889946 0.981073 13 1 0 -2.065787 0.449332 1.842591 14 6 0 -1.916977 0.743955 -0.208618 15 1 0 -0.994715 0.192831 -0.266937 16 1 0 -2.319990 1.176267 -1.099956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069351 0.000000 3 H 1.076039 1.848450 0.000000 4 C 1.349438 2.114665 2.099948 0.000000 5 H 2.079997 3.045178 2.378916 1.076182 0.000000 6 C 2.582742 2.831895 3.547687 1.554325 2.255393 7 H 3.194217 3.507574 4.070209 2.105464 2.523893 8 H 3.287119 3.600030 4.172179 2.173013 2.589411 9 C 3.063811 2.724549 4.139793 2.654846 3.614358 10 H 4.115533 3.794865 5.188945 3.546930 4.395080 11 H 2.937822 2.421066 3.965564 2.842979 3.845391 12 C 3.376716 2.812784 4.362365 3.341453 4.325098 13 H 4.197055 3.439409 5.148764 4.325725 5.345046 14 C 3.381565 3.041703 4.191019 3.379154 4.199094 15 H 4.191281 3.758477 4.876701 4.364355 5.150019 16 H 3.039236 3.054809 3.755506 2.811829 3.438621 6 7 8 9 10 6 C 0.000000 7 H 1.078976 0.000000 8 H 1.078682 1.762086 0.000000 9 C 1.553944 2.154660 2.131379 0.000000 10 H 2.154659 2.441701 2.440780 1.078965 0.000000 11 H 2.131863 2.441471 2.999925 1.078659 1.762046 12 C 2.653597 3.545963 2.840851 1.553976 2.105311 13 H 3.613759 4.395026 3.843517 2.255601 2.524346 14 C 3.065744 4.117486 2.939232 2.584604 3.195815 15 H 4.141676 5.190991 3.966494 3.550687 4.073193 16 H 2.723275 3.793635 2.420183 2.830491 3.506338 11 12 13 14 15 11 H 0.000000 12 C 2.172932 0.000000 13 H 2.590071 1.076254 0.000000 14 C 3.288571 1.349448 2.077596 0.000000 15 H 4.175040 2.102831 2.379726 1.075967 0.000000 16 H 3.598433 2.111805 3.041651 1.069485 1.848627 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 -1.581403 -1.047919 0.595527 2 1 0 -0.787326 -1.096626 1.310076 3 1 0 -2.355773 -1.794485 0.624705 4 6 0 -1.638633 -0.066329 -0.328696 5 1 0 -2.477720 -0.063479 -1.002560 6 6 0 -0.610859 1.089681 -0.481166 7 1 0 -1.182127 1.988969 -0.310513 8 1 0 -0.214910 1.099481 -1.484502 9 6 0 0.609363 1.090859 0.481020 10 1 0 1.179524 1.990687 0.309575 11 1 0 0.214075 1.100713 1.484592 12 6 0 1.637695 -0.064084 0.327791 13 1 0 2.477817 -0.060998 1.000478 14 6 0 1.583905 -1.047838 -0.594350 15 1 0 2.357970 -1.794539 -0.625429 16 1 0 0.788063 -1.095943 -1.307175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9622841 2.6780349 2.1458264 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 221.6382721593 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600358147 A.U. after 13 cycles Convg = 0.5616D-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 -0.004864551 0.030762575 -0.004828250 2 1 0.005322902 -0.007914947 0.006418311 3 1 -0.003003731 -0.006835580 -0.003544631 4 6 0.014995066 -0.015801890 0.023760469 5 1 -0.002442980 0.008174842 -0.006435077 6 6 0.001402855 -0.031785174 -0.007733872 7 1 -0.005574505 0.012640679 0.005749082 8 1 0.003229457 0.011579966 -0.009199977 9 6 0.017185256 -0.012185437 -0.025463825 10 1 -0.003789005 0.009582131 0.010816673 11 1 -0.004844798 -0.007748301 0.012052900 12 6 -0.011874551 0.009943729 -0.026931486 13 1 0.000101288 -0.003003389 0.010458740 14 6 -0.010323952 0.003644972 0.029318041 15 1 0.006934989 -0.002650530 -0.003205111 16 1 -0.002453740 0.001596355 -0.011231988 ------------------------------------------------------------------- Cartesian Forces: Max 0.031785174 RMS 0.012648774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019517205 RMS 0.006707477 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= -3.72D-02 DEPred=-8.56D-02 R= 4.35D-01 Trust test= 4.35D-01 RLast= 3.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00289 0.01222 0.01260 Eigenvalues --- 0.02681 0.02681 0.02682 0.02688 0.03572 Eigenvalues --- 0.03876 0.05280 0.05454 0.09847 0.09860 Eigenvalues --- 0.13188 0.13648 0.15950 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16073 0.21995 0.22002 Eigenvalues --- 0.22150 0.27529 0.28504 0.28519 0.36286 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53346 Eigenvalues --- 0.53930 0.75601 RFO step: Lambda=-1.34717194D-02 EMin= 2.36814518D-03 Quartic linear search produced a step of 0.06391. Iteration 1 RMS(Cart)= 0.08479045 RMS(Int)= 0.00229836 Iteration 2 RMS(Cart)= 0.00333524 RMS(Int)= 0.00018495 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00018490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02078 0.01093 -0.00008 0.03026 0.03018 2.05097 R2 2.03342 0.00753 0.00073 0.01781 0.01854 2.05196 R3 2.55007 -0.01611 -0.00070 -0.02804 -0.02874 2.52133 R4 2.03369 0.00959 0.00075 0.02339 0.02413 2.05782 R5 2.93725 -0.01952 0.00173 -0.07564 -0.07391 2.86333 R6 2.03897 0.01292 0.00108 0.03120 0.03229 2.07125 R7 2.03841 0.01312 0.00105 0.03189 0.03294 2.07135 R8 2.93653 -0.00705 0.00168 -0.03133 -0.02964 2.90689 R9 2.03895 0.01290 0.00108 0.03117 0.03226 2.07120 R10 2.03837 0.01312 0.00105 0.03190 0.03294 2.07131 R11 2.93659 -0.01952 0.00169 -0.07549 -0.07380 2.86279 R12 2.03382 0.00964 0.00076 0.02351 0.02426 2.05809 R13 2.55009 -0.01608 -0.00069 -0.02798 -0.02867 2.52141 R14 2.03328 0.00747 0.00072 0.01769 0.01841 2.05170 R15 2.02103 0.01093 -0.00006 0.03022 0.03016 2.05119 A1 2.07679 -0.00431 -0.00100 -0.02281 -0.02389 2.05290 A2 2.12032 0.00189 0.00140 0.00678 0.00810 2.12841 A3 2.08602 0.00243 -0.00041 0.01628 0.01579 2.10182 A4 2.05313 0.00162 -0.00289 0.02501 0.02200 2.07513 A5 2.18970 0.00617 0.00622 0.00518 0.01130 2.20099 A6 2.03999 -0.00780 -0.00335 -0.03082 -0.03426 2.00572 A7 1.82789 0.00376 -0.00529 0.03932 0.03395 1.86184 A8 1.91848 -0.00243 0.00050 -0.00672 -0.00636 1.91212 A9 2.04773 -0.00176 0.00876 -0.02940 -0.02069 2.02704 A10 1.91122 -0.00379 0.00004 -0.05466 -0.05424 1.85698 A11 1.89356 -0.00249 -0.00109 -0.01956 -0.02021 1.87335 A12 1.86262 0.00616 -0.00307 0.06406 0.06101 1.92363 A13 1.89356 -0.00254 -0.00109 -0.01973 -0.02038 1.87318 A14 1.86328 0.00608 -0.00303 0.06359 0.06057 1.92385 A15 2.04655 -0.00151 0.00869 -0.02799 -0.01937 2.02718 A16 1.91120 -0.00374 0.00004 -0.05446 -0.05403 1.85717 A17 1.82809 0.00368 -0.00528 0.03893 0.03358 1.86168 A18 1.91881 -0.00252 0.00052 -0.00729 -0.00693 1.91188 A19 2.04069 -0.00782 -0.00331 -0.03159 -0.03499 2.00570 A20 2.19298 0.00554 0.00605 0.00293 0.00887 2.20185 A21 2.04915 0.00227 -0.00277 0.02805 0.02516 2.07430 A22 2.09091 0.00173 -0.00048 0.01223 0.01167 2.10258 A23 2.11520 0.00261 0.00146 0.01102 0.01239 2.12760 A24 2.07702 -0.00433 -0.00098 -0.02300 -0.02407 2.05294 D1 -3.11656 -0.00130 0.00160 -0.02992 -0.02809 3.13853 D2 -0.00520 -0.00194 -0.00033 -0.05593 -0.05649 -0.06169 D3 0.01326 -0.00037 0.00085 -0.00507 -0.00399 0.00926 D4 3.12462 -0.00101 -0.00108 -0.03108 -0.03239 3.09223 D5 -2.06389 -0.00021 0.00195 0.02905 0.03102 -2.03287 D6 2.16770 0.00334 0.00468 0.07476 0.07932 2.24702 D7 0.03630 -0.00163 0.00232 0.01578 0.01772 0.05402 D8 1.04767 -0.00070 0.00003 0.00408 0.00445 1.05212 D9 -1.00392 0.00286 0.00277 0.04979 0.05275 -0.95117 D10 -3.13532 -0.00212 0.00040 -0.00919 -0.00885 3.13901 D11 -3.05891 0.00220 0.00528 0.11597 0.12137 -2.93754 D12 -1.00066 -0.00024 0.00297 0.07599 0.07875 -0.92191 D13 1.15946 0.00034 0.00717 0.09874 0.10578 1.26524 D14 -0.99359 0.00403 0.00343 0.13287 0.13669 -0.85690 D15 1.06466 0.00160 0.00112 0.09289 0.09407 1.15873 D16 -3.05841 0.00218 0.00532 0.11565 0.12111 -2.93730 D17 1.06432 0.00161 0.00109 0.09300 0.09416 1.15848 D18 3.12257 -0.00083 -0.00122 0.05302 0.05154 -3.10908 D19 -1.00050 -0.00025 0.00298 0.07578 0.07858 -0.92192 D20 -3.13589 -0.00212 0.00036 -0.00942 -0.00909 3.13821 D21 0.03553 -0.00164 0.00227 0.01561 0.01750 0.05303 D22 1.04765 -0.00072 0.00003 0.00353 0.00390 1.05155 D23 -2.06412 -0.00023 0.00194 0.02855 0.03049 -2.03363 D24 -1.00419 0.00287 0.00275 0.04948 0.05244 -0.95175 D25 2.16723 0.00335 0.00465 0.07451 0.07902 2.24625 D26 3.12471 -0.00101 -0.00108 -0.03107 -0.03240 3.09232 D27 -0.00529 -0.00194 -0.00034 -0.05593 -0.05651 -0.06180 D28 0.01307 -0.00037 0.00084 -0.00502 -0.00394 0.00913 D29 -3.11692 -0.00130 0.00158 -0.02988 -0.02806 3.13820 Item Value Threshold Converged? Maximum Force 0.019517 0.000450 NO RMS Force 0.006707 0.000300 NO Maximum Displacement 0.249295 0.001800 NO RMS Displacement 0.084446 0.001200 NO Predicted change in Energy=-6.477951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.192539 -0.005767 -0.957085 2 1 0 -4.762172 -0.539840 -0.115967 3 1 0 -5.691204 -0.591491 -1.723458 4 6 0 -5.108911 1.321184 -1.068329 5 1 0 -5.556215 1.805822 -1.934853 6 6 0 -4.499105 2.265729 -0.052535 7 1 0 -5.309715 2.913084 0.301288 8 1 0 -3.774412 2.920922 -0.549527 9 6 0 -3.862217 1.610777 1.185064 10 1 0 -3.661804 2.408306 1.909683 11 1 0 -4.576006 0.930156 1.663266 12 6 0 -2.549167 0.890183 0.957834 13 1 0 -2.114524 0.436920 1.847642 14 6 0 -1.876857 0.823079 -0.192725 15 1 0 -0.917273 0.317470 -0.240960 16 1 0 -2.264880 1.254911 -1.109867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085324 0.000000 3 H 1.085849 1.857363 0.000000 4 C 1.334230 2.119111 2.103946 0.000000 5 H 2.090490 3.072618 2.410399 1.088953 0.000000 6 C 2.541408 2.818589 3.518066 1.515211 2.207287 7 H 3.180711 3.520879 4.065364 2.109578 2.507413 8 H 3.277605 3.624984 4.170042 2.146905 2.517418 9 C 2.995291 2.669785 4.081014 2.591503 3.555497 10 H 4.048364 3.742409 5.130006 3.484897 4.328076 11 H 2.849965 2.315429 3.876722 2.810428 3.830674 12 C 3.384827 2.845243 4.388290 3.292930 4.271811 13 H 4.187677 3.438002 5.157812 4.272138 5.293997 14 C 3.502139 3.191940 4.346653 3.385404 4.187895 15 H 4.346863 3.941301 5.080790 4.388828 5.157931 16 H 3.191212 3.231939 3.940227 2.845106 3.437585 6 7 8 9 10 6 C 0.000000 7 H 1.096060 0.000000 8 H 1.096111 1.755307 0.000000 9 C 1.538259 2.138297 2.175545 0.000000 10 H 2.138154 2.357402 2.514592 1.096034 0.000000 11 H 2.175693 2.515018 3.082557 1.096092 1.755396 12 C 2.591376 3.484797 2.810207 1.514922 2.109188 13 H 3.555481 4.328030 3.830394 2.207120 2.506848 14 C 2.996177 4.049282 2.851135 2.541736 3.181054 15 H 4.081757 5.130769 3.877682 3.518363 4.065626 16 H 2.670480 3.743250 2.316950 2.818658 3.521278 11 12 13 14 15 11 H 0.000000 12 C 2.146465 0.000000 13 H 2.517175 1.089092 0.000000 14 C 3.277434 1.334275 2.090144 0.000000 15 H 4.169867 2.104325 2.410381 1.085711 0.000000 16 H 3.624505 2.118780 3.072226 1.085444 1.857375 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 -1.645078 -0.987512 0.599203 2 1 0 -0.873709 -1.054254 1.359771 3 1 0 -2.457562 -1.706630 0.641710 4 6 0 -1.604801 -0.069985 -0.368625 5 1 0 -2.403910 -0.049741 -1.108107 6 6 0 -0.570330 1.027247 -0.516331 7 1 0 -1.104299 1.978875 -0.413234 8 1 0 -0.160674 1.010852 -1.532880 9 6 0 0.569813 1.027222 0.516294 10 1 0 1.103438 1.979030 0.413353 11 1 0 0.160398 1.010173 1.532910 12 6 0 1.604618 -0.069252 0.368272 13 1 0 2.404173 -0.048428 1.107460 14 6 0 1.645751 -0.987511 -0.598888 15 1 0 2.458499 -1.706113 -0.641559 16 1 0 0.873811 -1.055027 -1.358979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1951786 2.6208396 2.2032735 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 223.2178033558 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606984619 A.U. after 13 cycles Convg = 0.3199D-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 -0.001112414 0.003420697 -0.002578575 2 1 -0.000323595 -0.001401641 -0.001037479 3 1 0.000236785 -0.001998698 0.000514598 4 6 0.000726498 -0.000609301 0.004835409 5 1 -0.000051820 0.000681190 -0.001439690 6 6 -0.004511733 -0.008832304 0.000817001 7 1 -0.000599043 0.004176105 -0.000233283 8 1 0.000875402 0.001748453 0.000159568 9 6 0.007515403 0.001629679 -0.006277887 10 1 -0.001486562 0.000729805 0.003921556 11 1 -0.001629691 -0.000002471 0.001142473 12 6 -0.001711031 0.003489904 -0.002438111 13 1 0.000167249 -0.001058061 0.001094330 14 6 -0.000138049 -0.000971890 0.004151427 15 1 0.000660435 -0.000023605 -0.001942527 16 1 0.001382166 -0.000977861 -0.000688810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008832304 RMS 0.002678543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005761825 RMS 0.001890421 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.63D-03 DEPred=-6.48D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2259D+00 Trust test= 1.02D+00 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00345 0.01261 0.01335 Eigenvalues --- 0.02677 0.02681 0.02682 0.02701 0.03530 Eigenvalues --- 0.04090 0.05018 0.05236 0.09804 0.09828 Eigenvalues --- 0.13172 0.13374 0.15097 0.15985 0.16000 Eigenvalues --- 0.16000 0.16068 0.16164 0.21033 0.22004 Eigenvalues --- 0.22010 0.24785 0.28519 0.28527 0.34198 Eigenvalues --- 0.37099 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37290 0.52563 Eigenvalues --- 0.53930 0.82163 RFO step: Lambda=-3.05861023D-03 EMin= 2.36824142D-03 Quartic linear search produced a step of 0.07134. Iteration 1 RMS(Cart)= 0.18136337 RMS(Int)= 0.01251205 Iteration 2 RMS(Cart)= 0.02692640 RMS(Int)= 0.00036514 Iteration 3 RMS(Cart)= 0.00037479 RMS(Int)= 0.00029919 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 -0.00025 0.00215 0.00698 0.00914 2.06010 R2 2.05196 0.00061 0.00132 0.01127 0.01259 2.06455 R3 2.52133 -0.00022 -0.00205 -0.01272 -0.01477 2.50656 R4 2.05782 0.00147 0.00172 0.01542 0.01715 2.07497 R5 2.86333 -0.00004 -0.00527 -0.00997 -0.01524 2.84809 R6 2.07125 0.00283 0.00230 0.02367 0.02597 2.09723 R7 2.07135 0.00155 0.00235 0.01990 0.02225 2.09360 R8 2.90689 -0.00003 -0.00211 0.00176 -0.00035 2.90653 R9 2.07120 0.00285 0.00230 0.02370 0.02601 2.09721 R10 2.07131 0.00156 0.00235 0.01991 0.02226 2.09357 R11 2.86279 0.00007 -0.00526 -0.00976 -0.01503 2.84776 R12 2.05809 0.00141 0.00173 0.01531 0.01704 2.07513 R13 2.52141 -0.00027 -0.00205 -0.01279 -0.01483 2.50658 R14 2.05170 0.00068 0.00131 0.01140 0.01272 2.06441 R15 2.05119 -0.00031 0.00215 0.00690 0.00906 2.06025 A1 2.05290 -0.00252 -0.00170 -0.02844 -0.03023 2.02266 A2 2.12841 0.00100 0.00058 0.01592 0.01640 2.14482 A3 2.10182 0.00152 0.00113 0.01229 0.01333 2.11514 A4 2.07513 -0.00255 0.00157 -0.02153 -0.02031 2.05482 A5 2.20099 0.00532 0.00081 0.06441 0.06486 2.26585 A6 2.00572 -0.00274 -0.00244 -0.04043 -0.04324 1.96249 A7 1.86184 -0.00151 0.00242 -0.00944 -0.00803 1.85381 A8 1.91212 -0.00114 -0.00045 -0.01390 -0.01435 1.89777 A9 2.02704 0.00576 -0.00148 0.07508 0.07306 2.10010 A10 1.85698 -0.00051 -0.00387 -0.03308 -0.03735 1.81963 A11 1.87335 -0.00041 -0.00144 0.00051 -0.00180 1.87155 A12 1.92363 -0.00261 0.00435 -0.02727 -0.02308 1.90055 A13 1.87318 -0.00039 -0.00145 0.00070 -0.00164 1.87155 A14 1.92385 -0.00262 0.00432 -0.02734 -0.02319 1.90067 A15 2.02718 0.00571 -0.00138 0.07480 0.07286 2.10005 A16 1.85717 -0.00053 -0.00385 -0.03331 -0.03756 1.81961 A17 1.86168 -0.00149 0.00240 -0.00920 -0.00783 1.85385 A18 1.91188 -0.00110 -0.00049 -0.01371 -0.01420 1.89768 A19 2.00570 -0.00271 -0.00250 -0.04035 -0.04320 1.96250 A20 2.20185 0.00516 0.00063 0.06205 0.06233 2.26418 A21 2.07430 -0.00242 0.00179 -0.01928 -0.01783 2.05647 A22 2.10258 0.00142 0.00083 0.01015 0.01090 2.11348 A23 2.12760 0.00110 0.00088 0.01802 0.01882 2.14641 A24 2.05294 -0.00252 -0.00172 -0.02841 -0.03021 2.02274 D1 3.13853 -0.00055 -0.00200 -0.04892 -0.05103 3.08749 D2 -0.06169 -0.00008 -0.00403 0.00312 -0.00080 -0.06249 D3 0.00926 -0.00012 -0.00028 -0.02529 -0.02569 -0.01643 D4 3.09223 0.00036 -0.00231 0.02674 0.02455 3.11677 D5 -2.03287 -0.00156 0.00221 -0.16112 -0.15886 -2.19174 D6 2.24702 0.00040 0.00566 -0.11054 -0.10480 2.14223 D7 0.05402 0.00040 0.00126 -0.12063 -0.11925 -0.06524 D8 1.05212 -0.00111 0.00032 -0.11051 -0.11030 0.94182 D9 -0.95117 0.00085 0.00376 -0.05992 -0.05623 -1.00740 D10 3.13901 0.00085 -0.00063 -0.07001 -0.07069 3.06832 D11 -2.93754 0.00138 0.00866 -0.05589 -0.04735 -2.98489 D12 -0.92191 -0.00083 0.00562 -0.10928 -0.10378 -1.02568 D13 1.26524 -0.00003 0.00755 -0.09188 -0.08480 1.18044 D14 -0.85690 0.00279 0.00975 -0.02015 -0.01016 -0.86706 D15 1.15873 0.00057 0.00671 -0.07353 -0.06659 1.09215 D16 -2.93730 0.00137 0.00864 -0.05613 -0.04761 -2.98491 D17 1.15848 0.00059 0.00672 -0.07332 -0.06637 1.09212 D18 -3.10908 -0.00163 0.00368 -0.12670 -0.12279 3.05132 D19 -0.92192 -0.00083 0.00561 -0.10930 -0.10382 -1.02574 D20 3.13821 0.00085 -0.00065 -0.06853 -0.06924 3.06897 D21 0.05303 0.00041 0.00125 -0.11871 -0.11734 -0.06431 D22 1.05155 -0.00111 0.00028 -0.10923 -0.10909 0.94247 D23 -2.03363 -0.00156 0.00217 -0.15941 -0.15718 -2.19081 D24 -0.95175 0.00085 0.00374 -0.05861 -0.05496 -1.00671 D25 2.24625 0.00040 0.00564 -0.10879 -0.10305 2.14320 D26 3.09232 0.00035 -0.00231 0.02644 0.02426 3.11658 D27 -0.06180 -0.00007 -0.00403 0.00323 -0.00066 -0.06246 D28 0.00913 -0.00012 -0.00028 -0.02505 -0.02546 -0.01633 D29 3.13820 -0.00054 -0.00200 -0.04825 -0.05039 3.08782 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.738264 0.001800 NO RMS Displacement 0.195019 0.001200 NO Predicted change in Energy=-1.938651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.140322 0.013303 -1.123785 2 1 0 -4.553686 -0.604401 -0.443531 3 1 0 -5.665078 -0.519936 -1.919945 4 6 0 -5.192521 1.335536 -1.032388 5 1 0 -5.768469 1.878000 -1.793754 6 6 0 -4.576493 2.257576 -0.011683 7 1 0 -5.407217 2.873747 0.390679 8 1 0 -3.926230 2.985280 -0.536098 9 6 0 -3.810971 1.682853 1.192200 10 1 0 -3.596657 2.527650 1.879246 11 1 0 -4.491441 1.026964 1.770258 12 6 0 -2.502529 0.963431 0.988801 13 1 0 -2.032765 0.671469 1.937444 14 6 0 -1.868632 0.658411 -0.135719 15 1 0 -0.903276 0.147323 -0.118383 16 1 0 -2.280713 0.864238 -1.123869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.092513 1.849899 0.000000 4 C 1.326416 2.125611 2.110414 0.000000 5 H 2.078587 3.075893 2.403479 1.098026 0.000000 6 C 2.567380 2.894465 3.541336 1.507146 2.177306 7 H 3.247611 3.677219 4.113705 2.106492 2.427708 8 H 3.263747 3.645282 4.150322 2.138096 2.490304 9 C 3.149342 2.908396 4.239745 2.641609 3.575724 10 H 4.209874 4.015089 5.291503 3.527822 4.316218 11 H 3.134332 2.750652 4.169883 2.905435 3.880366 12 C 3.510515 2.952442 4.545646 3.385222 4.386959 13 H 4.411487 3.694851 5.430709 4.386906 5.415999 14 C 3.477987 2.983112 4.357174 3.508668 4.409671 15 H 4.356760 3.741163 5.134747 4.543664 5.428832 16 H 2.983531 2.790371 3.742139 2.951122 3.693359 6 7 8 9 10 6 C 0.000000 7 H 1.109804 0.000000 8 H 1.107883 1.750622 0.000000 9 C 1.538071 2.146780 2.167167 0.000000 10 H 2.146772 2.369333 2.480308 1.109796 0.000000 11 H 2.167246 2.480421 3.077944 1.107872 1.750593 12 C 2.641421 3.527644 2.905188 1.506971 2.106370 13 H 3.575665 4.316183 3.880379 2.177224 2.427870 14 C 3.147256 4.207896 3.131825 2.566229 3.246569 15 H 4.237579 5.289425 4.167341 3.539798 4.112272 16 H 2.906709 4.013355 2.748094 2.894132 3.676596 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 H 2.489862 1.098109 0.000000 14 C 3.263082 1.326426 2.079691 0.000000 15 H 4.149175 2.109383 2.403517 1.092440 0.000000 16 H 3.645514 2.126597 3.077381 1.090236 1.849946 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 1.662217 -1.083821 -0.514920 2 1 0 0.809286 -1.356024 -1.136901 3 1 0 2.511171 -1.770925 -0.542282 4 6 0 1.671342 -0.011450 0.265668 5 1 0 2.555083 0.154278 0.895905 6 6 0 0.633805 1.068659 0.434101 7 1 0 1.155918 2.030967 0.252370 8 1 0 0.338877 1.115491 1.500979 9 6 0 -0.635838 1.068098 -0.434040 10 1 0 -1.159158 2.029640 -0.251777 11 1 0 -0.341097 1.115857 -1.500917 12 6 0 -1.671836 -0.013335 -0.266194 13 1 0 -2.555600 0.151239 -0.896846 14 6 0 -1.659697 -1.085054 0.515264 15 1 0 -2.507723 -1.773200 0.542299 16 1 0 -0.806714 -1.355909 1.137898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1265956 2.5900360 2.0248623 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 220.8364491738 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605851423 A.U. after 15 cycles Convg = 0.3032D-08 -V/T = 2.0105 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 0.002152693 -0.012261537 -0.000164939 2 1 -0.002265585 0.001901677 0.000104667 3 1 0.001680425 0.002274592 0.002440247 4 6 -0.002333758 0.010220191 -0.004487400 5 1 0.000849405 -0.002152533 0.002854000 6 6 0.001585272 0.006686116 0.000743152 7 1 0.004846743 -0.002322072 -0.001227905 8 1 -0.002126941 -0.003381751 0.000929445 9 6 -0.004870703 0.000921100 0.005030898 10 1 -0.002289079 -0.003752398 -0.003301340 11 1 0.002966381 0.001327065 -0.002468016 12 6 -0.001704093 -0.001024541 0.011024232 13 1 -0.000610705 0.001677054 -0.003329536 14 6 0.004593745 -0.003196041 -0.011053296 15 1 -0.003253009 0.001587842 0.000350503 16 1 0.000779209 0.001495235 0.002555288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012261537 RMS 0.004155422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007959080 RMS 0.002904627 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 2 4 3 DE= 1.13D-03 DEPred=-1.94D-03 R=-5.85D-01 Trust test=-5.85D-01 RLast= 4.89D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64757. Iteration 1 RMS(Cart)= 0.12688723 RMS(Int)= 0.00625746 Iteration 2 RMS(Cart)= 0.01033988 RMS(Int)= 0.00007532 Iteration 3 RMS(Cart)= 0.00004469 RMS(Int)= 0.00006859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00223 -0.00592 0.00000 -0.00592 2.05419 R2 2.06455 -0.00370 -0.00815 0.00000 -0.00815 2.05640 R3 2.50656 0.00796 0.00956 0.00000 0.00956 2.51612 R4 2.07497 -0.00349 -0.01110 0.00000 -0.01110 2.06387 R5 2.84809 -0.00053 0.00987 0.00000 0.00987 2.85796 R6 2.09723 -0.00536 -0.01682 0.00000 -0.01682 2.08041 R7 2.09360 -0.00391 -0.01441 0.00000 -0.01441 2.07919 R8 2.90653 -0.00276 0.00023 0.00000 0.00023 2.90676 R9 2.09721 -0.00534 -0.01684 0.00000 -0.01684 2.08037 R10 2.09357 -0.00390 -0.01441 0.00000 -0.01441 2.07916 R11 2.84776 -0.00037 0.00973 0.00000 0.00973 2.85749 R12 2.07513 -0.00358 -0.01103 0.00000 -0.01103 2.06409 R13 2.50658 0.00795 0.00960 0.00000 0.00960 2.51619 R14 2.06441 -0.00361 -0.00823 0.00000 -0.00823 2.05618 R15 2.06025 -0.00233 -0.00586 0.00000 -0.00586 2.05438 A1 2.02266 0.00102 0.01958 0.00000 0.01960 2.04226 A2 2.14482 -0.00090 -0.01062 0.00000 -0.01060 2.13421 A3 2.11514 -0.00008 -0.00863 0.00000 -0.00861 2.10653 A4 2.05482 0.00264 0.01315 0.00000 0.01323 2.06805 A5 2.26585 -0.00613 -0.04200 0.00000 -0.04192 2.22393 A6 1.96249 0.00348 0.02800 0.00000 0.02808 1.99057 A7 1.85381 0.00272 0.00520 0.00000 0.00543 1.85923 A8 1.89777 0.00217 0.00929 0.00000 0.00929 1.90706 A9 2.10010 -0.00740 -0.04731 0.00000 -0.04719 2.05291 A10 1.81963 -0.00074 0.02419 0.00000 0.02429 1.84392 A11 1.87155 0.00160 0.00117 0.00000 0.00137 1.87292 A12 1.90055 0.00240 0.01495 0.00000 0.01499 1.91554 A13 1.87155 0.00159 0.00106 0.00000 0.00126 1.87281 A14 1.90067 0.00238 0.01502 0.00000 0.01506 1.91573 A15 2.10005 -0.00741 -0.04718 0.00000 -0.04706 2.05299 A16 1.81961 -0.00074 0.02432 0.00000 0.02442 1.84403 A17 1.85385 0.00273 0.00507 0.00000 0.00530 1.85915 A18 1.89768 0.00219 0.00920 0.00000 0.00920 1.90687 A19 1.96250 0.00347 0.02797 0.00000 0.02805 1.99055 A20 2.26418 -0.00584 -0.04037 0.00000 -0.04029 2.22390 A21 2.05647 0.00236 0.01155 0.00000 0.01162 2.06810 A22 2.11348 0.00016 -0.00706 0.00000 -0.00704 2.10644 A23 2.14641 -0.00113 -0.01219 0.00000 -0.01217 2.13425 A24 2.02274 0.00101 0.01956 0.00000 0.01958 2.04232 D1 3.08749 0.00180 0.03305 0.00000 0.03308 3.12057 D2 -0.06249 0.00112 0.00052 0.00000 0.00049 -0.06201 D3 -0.01643 0.00045 0.01664 0.00000 0.01667 0.00024 D4 3.11677 -0.00023 -0.01590 0.00000 -0.01592 3.10085 D5 -2.19174 0.00144 0.10287 0.00000 0.10287 -2.08887 D6 2.14223 0.00001 0.06786 0.00000 0.06784 2.21007 D7 -0.06524 0.00075 0.07723 0.00000 0.07720 0.01196 D8 0.94182 0.00079 0.07143 0.00000 0.07146 1.01328 D9 -1.00740 -0.00064 0.03642 0.00000 0.03643 -0.97097 D10 3.06832 0.00010 0.04578 0.00000 0.04579 3.11411 D11 -2.98489 0.00007 0.03066 0.00000 0.03069 -2.95420 D12 -1.02568 0.00113 0.06720 0.00000 0.06723 -0.95846 D13 1.18044 0.00027 0.05491 0.00000 0.05502 1.23546 D14 -0.86706 -0.00014 0.00658 0.00000 0.00653 -0.86053 D15 1.09215 0.00092 0.04312 0.00000 0.04306 1.13521 D16 -2.98491 0.00006 0.03083 0.00000 0.03086 -2.95405 D17 1.09212 0.00093 0.04298 0.00000 0.04292 1.13504 D18 3.05132 0.00199 0.07952 0.00000 0.07946 3.13078 D19 -1.02574 0.00114 0.06723 0.00000 0.06725 -0.95849 D20 3.06897 0.00011 0.04484 0.00000 0.04485 3.11382 D21 -0.06431 0.00075 0.07598 0.00000 0.07595 0.01164 D22 0.94247 0.00079 0.07064 0.00000 0.07067 1.01314 D23 -2.19081 0.00144 0.10179 0.00000 0.10178 -2.08904 D24 -1.00671 -0.00065 0.03559 0.00000 0.03561 -0.97110 D25 2.14320 -0.00001 0.06673 0.00000 0.06671 2.20991 D26 3.11658 -0.00022 -0.01571 0.00000 -0.01574 3.10083 D27 -0.06246 0.00112 0.00043 0.00000 0.00040 -0.06207 D28 -0.01633 0.00045 0.01649 0.00000 0.01652 0.00020 D29 3.08782 0.00179 0.03263 0.00000 0.03266 3.12048 Item Value Threshold Converged? Maximum Force 0.007959 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.481243 0.001800 NO RMS Displacement 0.126551 0.001200 NO Predicted change in Energy=-4.122643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.169389 -0.001427 -1.014897 2 1 0 -4.683943 -0.569649 -0.225532 3 1 0 -5.674022 -0.569342 -1.793994 4 6 0 -5.137845 1.329046 -1.055823 5 1 0 -5.629858 1.836459 -1.888439 6 6 0 -4.527364 2.265630 -0.037304 7 1 0 -5.345730 2.902257 0.332794 8 1 0 -3.827448 2.946728 -0.544053 9 6 0 -3.845023 1.637816 1.190009 10 1 0 -3.638967 2.451657 1.902152 11 1 0 -4.548376 0.965187 1.703235 12 6 0 -2.534487 0.915995 0.970975 13 1 0 -2.088004 0.516923 1.884457 14 6 0 -1.876911 0.763203 -0.176702 15 1 0 -0.916716 0.252059 -0.202802 16 1 0 -2.272918 1.118901 -1.124603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087028 0.000000 3 H 1.088198 1.854812 0.000000 4 C 1.331476 2.121427 2.106242 0.000000 5 H 2.086368 3.073982 2.408059 1.092151 0.000000 6 C 2.550967 2.845831 3.526734 1.512369 2.196903 7 H 3.206048 3.578242 4.084483 2.108665 2.480027 8 H 3.273243 3.633173 4.163524 2.143816 2.507739 9 C 3.050028 2.753260 4.137759 2.609692 3.563978 10 H 4.107187 3.840222 5.189353 3.500930 4.325587 11 H 2.950973 2.468652 3.981516 2.844692 3.850823 12 C 3.424626 2.873835 4.439365 3.325056 4.313331 13 H 4.262613 3.517327 5.250761 4.313505 5.340473 14 C 3.482477 3.107782 4.336976 3.424431 4.262221 15 H 4.336932 3.855868 5.083163 4.439085 5.250276 16 H 3.107525 3.077754 3.855613 2.873447 3.516728 6 7 8 9 10 6 C 0.000000 7 H 1.100904 0.000000 8 H 1.100260 1.753859 0.000000 9 C 1.538193 2.141437 2.172678 0.000000 10 H 2.141342 2.361984 2.502906 1.100884 0.000000 11 H 2.172802 2.503222 3.081646 1.100244 1.753906 12 C 2.609541 3.500800 2.844457 1.512120 2.108370 13 H 3.563933 4.325535 3.850620 2.196764 2.479716 14 C 3.049856 4.107048 2.950817 2.550747 3.205831 15 H 4.137468 5.189083 3.981212 3.526361 4.084081 16 H 2.753132 3.840123 2.468715 2.845736 3.578209 11 12 13 14 15 11 H 0.000000 12 C 2.143449 0.000000 13 H 2.507431 1.092270 0.000000 14 C 3.272872 1.331509 2.086526 0.000000 15 H 4.162990 2.106121 2.408053 1.088082 0.000000 16 H 3.632906 2.121565 3.074250 1.087133 1.854836 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 -1.643888 -1.024734 0.574565 2 1 0 -0.838242 -1.164654 1.290796 3 1 0 -2.467140 -1.735407 0.611636 4 6 0 -1.629432 -0.047929 -0.330129 5 1 0 -2.462203 0.023430 -1.033118 6 6 0 -0.595175 1.044317 -0.486877 7 1 0 -1.126132 1.999641 -0.354858 8 1 0 -0.227452 1.049986 -1.523853 9 6 0 0.595520 1.044092 0.486921 10 1 0 1.126693 1.999272 0.354894 11 1 0 0.227996 1.049622 1.523951 12 6 0 1.629420 -0.048135 0.330087 13 1 0 2.462401 0.023159 1.033018 14 6 0 1.643529 -1.025016 -0.574579 15 1 0 2.466618 -1.735697 -0.611709 16 1 0 0.837625 -1.164917 -1.290684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1605767 2.6177243 2.1399277 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 222.3858804877 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607512397 A.U. after 14 cycles Convg = 0.3099D-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 -0.000437105 -0.001923781 -0.000926332 2 1 -0.000771034 -0.000135215 -0.000703218 3 1 0.000790153 -0.000452388 0.001114695 4 6 0.000250756 0.002994541 0.001081328 5 1 0.000148284 -0.000192915 0.000207587 6 6 -0.002040911 -0.003473430 0.000817462 7 1 0.001309260 0.001793649 -0.000538870 8 1 -0.000166902 -0.000066747 0.000368059 9 6 0.002928732 0.001214588 -0.002516201 10 1 -0.001731375 -0.000819508 0.001282889 11 1 0.000001412 0.000402414 -0.000121011 12 6 -0.001909701 0.001191628 0.002080693 13 1 -0.000121874 0.000102621 -0.000364281 14 6 0.001533382 -0.000832979 -0.001178078 15 1 -0.000744126 0.000468337 -0.001087723 16 1 0.000961051 -0.000270816 0.000483000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473430 RMS 0.001287502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002485937 RMS 0.000710658 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00720 0.01262 0.01781 Eigenvalues --- 0.02681 0.02683 0.02690 0.02823 0.03373 Eigenvalues --- 0.04404 0.04955 0.05190 0.10056 0.10072 Eigenvalues --- 0.13329 0.14342 0.14928 0.15993 0.16000 Eigenvalues --- 0.16000 0.16034 0.16073 0.21487 0.22002 Eigenvalues --- 0.22010 0.25271 0.28519 0.28529 0.36063 Eigenvalues --- 0.37066 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37350 0.53930 Eigenvalues --- 0.54032 0.83495 RFO step: Lambda=-7.39195018D-04 EMin= 2.33557776D-03 Quartic linear search produced a step of -0.01548. Iteration 1 RMS(Cart)= 0.03828311 RMS(Int)= 0.00096911 Iteration 2 RMS(Cart)= 0.00099462 RMS(Int)= 0.00007661 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 -0.00079 -0.00005 -0.00154 -0.00159 2.05259 R2 2.05640 -0.00093 -0.00007 -0.00278 -0.00285 2.05355 R3 2.51612 0.00249 0.00008 0.00495 0.00503 2.52115 R4 2.06387 -0.00031 -0.00009 -0.00015 -0.00024 2.06362 R5 2.85796 -0.00069 0.00008 -0.00751 -0.00742 2.85054 R6 2.08041 -0.00012 -0.00014 0.00135 0.00121 2.08161 R7 2.07919 -0.00031 -0.00012 -0.00046 -0.00058 2.07861 R8 2.90676 -0.00129 0.00000 -0.00851 -0.00851 2.89826 R9 2.08037 -0.00010 -0.00014 0.00141 0.00127 2.08164 R10 2.07916 -0.00030 -0.00012 -0.00041 -0.00053 2.07863 R11 2.85749 -0.00055 0.00008 -0.00676 -0.00668 2.85081 R12 2.06409 -0.00039 -0.00009 -0.00044 -0.00053 2.06356 R13 2.51619 0.00246 0.00008 0.00486 0.00494 2.52113 R14 2.05618 -0.00085 -0.00007 -0.00248 -0.00255 2.05363 R15 2.05438 -0.00087 -0.00005 -0.00184 -0.00188 2.05250 A1 2.04226 -0.00119 0.00016 -0.01157 -0.01141 2.03085 A2 2.13421 0.00015 -0.00009 0.00013 0.00004 2.13425 A3 2.10653 0.00104 -0.00007 0.01136 0.01128 2.11781 A4 2.06805 -0.00033 0.00011 0.00100 0.00095 2.06899 A5 2.22393 0.00057 -0.00035 -0.00100 -0.00151 2.22242 A6 1.99057 -0.00023 0.00023 0.00111 0.00119 1.99176 A7 1.85923 0.00013 0.00004 0.02446 0.02437 1.88361 A8 1.90706 0.00033 0.00008 -0.00632 -0.00632 1.90074 A9 2.05291 0.00033 -0.00040 -0.00374 -0.00432 2.04859 A10 1.84392 -0.00067 0.00020 -0.01955 -0.01923 1.82469 A11 1.87292 0.00047 0.00001 0.01483 0.01468 1.88760 A12 1.91554 -0.00067 0.00013 -0.01011 -0.01005 1.90549 A13 1.87281 0.00048 0.00001 0.01497 0.01481 1.88762 A14 1.91573 -0.00068 0.00013 -0.01048 -0.01042 1.90531 A15 2.05299 0.00031 -0.00040 -0.00367 -0.00425 2.04873 A16 1.84403 -0.00068 0.00020 -0.01982 -0.01949 1.82454 A17 1.85915 0.00014 0.00004 0.02466 0.02457 1.88372 A18 1.90687 0.00036 0.00008 -0.00610 -0.00611 1.90077 A19 1.99055 -0.00023 0.00023 0.00101 0.00109 1.99165 A20 2.22390 0.00060 -0.00034 -0.00082 -0.00132 2.22258 A21 2.06810 -0.00036 0.00010 0.00091 0.00085 2.06895 A22 2.10644 0.00106 -0.00006 0.01128 0.01122 2.11765 A23 2.13425 0.00014 -0.00010 0.00028 0.00017 2.13442 A24 2.04232 -0.00119 0.00016 -0.01164 -0.01147 2.03084 D1 3.12057 0.00021 0.00028 -0.01724 -0.01696 3.10361 D2 -0.06201 0.00026 0.00000 0.01830 0.01830 -0.04370 D3 0.00024 0.00007 0.00014 -0.01224 -0.01210 -0.01186 D4 3.10085 0.00011 -0.00013 0.02330 0.02317 3.12402 D5 -2.08887 -0.00041 0.00087 -0.06216 -0.06137 -2.15024 D6 2.21007 0.00015 0.00057 -0.04895 -0.04834 2.16173 D7 0.01196 0.00051 0.00065 -0.02618 -0.02549 -0.01354 D8 1.01328 -0.00037 0.00060 -0.02795 -0.02742 0.98585 D9 -0.97097 0.00019 0.00031 -0.01474 -0.01439 -0.98536 D10 3.11411 0.00055 0.00039 0.00803 0.00845 3.12256 D11 -2.95420 0.00087 0.00026 0.09362 0.09392 -2.86028 D12 -0.95846 -0.00002 0.00057 0.07304 0.07356 -0.88489 D13 1.23546 0.00012 0.00046 0.05206 0.05252 1.28798 D14 -0.86053 0.00162 0.00006 0.13477 0.13490 -0.72563 D15 1.13521 0.00073 0.00036 0.11418 0.11455 1.24976 D16 -2.95405 0.00087 0.00026 0.09321 0.09350 -2.86055 D17 1.13504 0.00075 0.00036 0.11461 0.11498 1.25002 D18 3.13078 -0.00014 0.00067 0.09403 0.09462 -3.05779 D19 -0.95849 -0.00001 0.00057 0.07305 0.07358 -0.88491 D20 3.11382 0.00056 0.00038 0.00924 0.00965 3.12347 D21 0.01164 0.00052 0.00064 -0.02470 -0.02402 -0.01238 D22 1.01314 -0.00037 0.00059 -0.02712 -0.02660 0.98654 D23 -2.08904 -0.00041 0.00086 -0.06105 -0.06027 -2.14931 D24 -0.97110 0.00018 0.00030 -0.01380 -0.01346 -0.98456 D25 2.20991 0.00014 0.00056 -0.04774 -0.04713 2.16277 D26 3.10083 0.00011 -0.00013 0.02321 0.02308 3.12392 D27 -0.06207 0.00026 0.00000 0.01848 0.01849 -0.04358 D28 0.00020 0.00007 0.00014 -0.01204 -0.01191 -0.01171 D29 3.12048 0.00022 0.00027 -0.01677 -0.01650 3.10398 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.115490 0.001800 NO RMS Displacement 0.038318 0.001200 NO Predicted change in Energy=-4.100767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.192413 -0.004021 -0.997542 2 1 0 -4.708950 -0.571442 -0.207545 3 1 0 -5.694181 -0.581970 -1.768968 4 6 0 -5.153473 1.328744 -1.043841 5 1 0 -5.630076 1.835786 -1.885428 6 6 0 -4.517736 2.260734 -0.042529 7 1 0 -5.293380 2.958254 0.311361 8 1 0 -3.788622 2.899165 -0.562808 9 6 0 -3.848598 1.628042 1.183915 10 1 0 -3.700081 2.416436 1.938769 11 1 0 -4.549977 0.923558 1.654751 12 6 0 -2.526469 0.933195 0.971815 13 1 0 -2.089566 0.517997 1.882399 14 6 0 -1.863156 0.788860 -0.176691 15 1 0 -0.903282 0.280757 -0.214905 16 1 0 -2.257041 1.147350 -1.123281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086186 0.000000 3 H 1.086690 1.846303 0.000000 4 C 1.334137 2.123134 2.114002 0.000000 5 H 2.089205 3.075469 2.421408 1.092022 0.000000 6 C 2.548794 2.843415 3.527829 1.508440 2.194119 7 H 3.240138 3.615186 4.125724 2.124017 2.489816 8 H 3.253938 3.608092 4.147804 2.135517 2.504207 9 C 3.037799 2.741185 4.124300 2.599072 3.554953 10 H 4.087492 3.814695 5.168577 3.491616 4.322791 11 H 2.882322 2.393416 3.911223 2.794777 3.812038 12 C 3.444416 2.901387 4.454437 3.334737 4.314034 13 H 4.265469 3.523622 5.247443 4.313665 5.335569 14 C 3.519433 3.154349 4.369356 3.445229 4.266793 15 H 4.369241 3.899924 5.110002 4.455281 5.248938 16 H 3.155610 3.131242 3.901460 2.903194 3.525930 6 7 8 9 10 6 C 0.000000 7 H 1.101542 0.000000 8 H 1.099952 1.741253 0.000000 9 C 1.533691 2.149001 2.161109 0.000000 10 H 2.149033 2.341073 2.549266 1.101557 0.000000 11 H 2.160980 2.548986 3.065983 1.099963 1.741171 12 C 2.599307 3.491827 2.795198 1.508584 2.124235 13 H 3.555065 4.322896 3.812582 2.194145 2.490182 14 C 3.038290 4.087897 2.882688 2.549011 3.240135 15 H 4.124839 5.169033 3.911813 3.527996 4.125715 16 H 2.741969 3.815354 2.393476 2.843813 3.615121 11 12 13 14 15 11 H 0.000000 12 C 2.135669 0.000000 13 H 2.503982 1.091987 0.000000 14 C 3.254433 1.334122 2.089134 0.000000 15 H 4.148155 2.113933 2.421206 1.086732 0.000000 16 H 3.609030 2.123176 3.075426 1.086136 1.846291 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 1.662448 -1.013774 -0.575523 2 1 0 0.867136 -1.151878 -1.302301 3 1 0 2.479782 -1.728937 -0.612948 4 6 0 1.633158 -0.040542 0.336552 5 1 0 2.447934 0.020294 1.061087 6 6 0 0.583557 1.030767 0.497881 7 1 0 1.085926 2.009258 0.438080 8 1 0 0.184386 0.987265 1.521924 9 6 0 -0.582883 1.030900 -0.497924 10 1 0 -1.084924 2.009587 -0.438298 11 1 0 -0.183527 0.987356 -1.521905 12 6 0 -1.632890 -0.040244 -0.336803 13 1 0 -2.447045 0.020458 -1.061995 14 6 0 -1.663334 -1.012910 0.575816 15 1 0 -2.481035 -1.727743 0.612781 16 1 0 -0.868965 -1.150842 1.303583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2047779 2.5903899 2.1417526 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 222.4555664458 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607805728 A.U. after 13 cycles Convg = 0.8590D-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 0.000207070 0.000840566 -0.000156697 2 1 -0.000456996 0.000020613 0.000258082 3 1 -0.000083402 0.000182946 -0.000142694 4 6 -0.000119379 -0.000714278 -0.000892954 5 1 -0.000628500 -0.000358306 0.000488401 6 6 0.000318070 0.001166438 0.000306288 7 1 0.000029492 -0.000815668 -0.000464727 8 1 0.000274420 0.000298645 -0.000505298 9 6 -0.000896859 0.000263291 0.000782114 10 1 0.000564269 -0.000542740 -0.000558286 11 1 -0.000162953 -0.000530550 0.000329600 12 6 0.000688639 -0.000753455 -0.000228948 13 1 0.000502064 0.000655909 -0.000237120 14 6 -0.000471593 -0.000126634 0.000728390 15 1 0.000004878 -0.000039951 0.000231127 16 1 0.000230779 0.000453175 0.000062721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166438 RMS 0.000495775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001375577 RMS 0.000500206 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= -2.93D-04 DEPred=-4.10D-04 R= 7.15D-01 SS= 1.41D+00 RLast= 3.25D-01 DXNew= 4.2426D-01 9.7630D-01 Trust test= 7.15D-01 RLast= 3.25D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Eigenvalues --- 0.00215 0.00237 0.00940 0.01260 0.01752 Eigenvalues --- 0.02678 0.02681 0.02683 0.02717 0.03375 Eigenvalues --- 0.04729 0.04938 0.05156 0.10050 0.10221 Eigenvalues --- 0.13316 0.14133 0.15031 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.21397 0.21960 Eigenvalues --- 0.22001 0.25415 0.28519 0.28730 0.36396 Eigenvalues --- 0.37077 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37292 0.37646 0.53930 Eigenvalues --- 0.55659 0.80926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.27210167D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84331 0.15669 Iteration 1 RMS(Cart)= 0.02249031 RMS(Int)= 0.00030338 Iteration 2 RMS(Cart)= 0.00032491 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05259 -0.00003 0.00025 -0.00024 0.00001 2.05260 R2 2.05355 0.00004 0.00045 -0.00053 -0.00009 2.05346 R3 2.52115 -0.00105 -0.00079 -0.00061 -0.00140 2.51976 R4 2.06362 -0.00026 0.00004 -0.00066 -0.00062 2.06300 R5 2.85054 0.00077 0.00116 -0.00008 0.00108 2.85162 R6 2.08161 -0.00069 -0.00019 -0.00137 -0.00156 2.08005 R7 2.07861 0.00060 0.00009 0.00127 0.00136 2.07997 R8 2.89826 0.00138 0.00133 0.00174 0.00308 2.90133 R9 2.08164 -0.00070 -0.00020 -0.00138 -0.00158 2.08006 R10 2.07863 0.00059 0.00008 0.00126 0.00135 2.07998 R11 2.85081 0.00067 0.00105 -0.00021 0.00084 2.85165 R12 2.06356 -0.00024 0.00008 -0.00067 -0.00059 2.06297 R13 2.52113 -0.00105 -0.00077 -0.00061 -0.00139 2.51974 R14 2.05363 0.00002 0.00040 -0.00053 -0.00013 2.05349 R15 2.05250 0.00000 0.00030 -0.00022 0.00008 2.05258 A1 2.03085 0.00016 0.00179 -0.00120 0.00057 2.03142 A2 2.13425 0.00020 -0.00001 0.00077 0.00074 2.13499 A3 2.11781 -0.00036 -0.00177 0.00069 -0.00110 2.11671 A4 2.06899 -0.00056 -0.00015 -0.00161 -0.00179 2.06721 A5 2.22242 0.00051 0.00024 0.00025 0.00046 2.22288 A6 1.99176 0.00004 -0.00019 0.00130 0.00108 1.99284 A7 1.88361 -0.00102 -0.00382 -0.00249 -0.00628 1.87732 A8 1.90074 -0.00026 0.00099 -0.00047 0.00052 1.90126 A9 2.04859 0.00115 0.00068 0.00112 0.00182 2.05041 A10 1.82469 0.00024 0.00301 -0.00185 0.00114 1.82583 A11 1.88760 -0.00008 -0.00230 0.00133 -0.00094 1.88665 A12 1.90549 -0.00013 0.00157 0.00195 0.00353 1.90902 A13 1.88762 -0.00007 -0.00232 0.00137 -0.00093 1.88670 A14 1.90531 -0.00011 0.00163 0.00202 0.00366 1.90896 A15 2.04873 0.00113 0.00067 0.00101 0.00170 2.05043 A16 1.82454 0.00024 0.00305 -0.00175 0.00128 1.82582 A17 1.88372 -0.00102 -0.00385 -0.00258 -0.00641 1.87730 A18 1.90077 -0.00026 0.00096 -0.00046 0.00050 1.90127 A19 1.99165 0.00007 -0.00017 0.00135 0.00115 1.99280 A20 2.22258 0.00047 0.00021 0.00014 0.00032 2.22290 A21 2.06895 -0.00054 -0.00013 -0.00156 -0.00172 2.06722 A22 2.11765 -0.00034 -0.00176 0.00078 -0.00100 2.11666 A23 2.13442 0.00018 -0.00003 0.00068 0.00063 2.13505 A24 2.03084 0.00017 0.00180 -0.00121 0.00057 2.03141 D1 3.10361 0.00067 0.00266 0.02080 0.02345 3.12705 D2 -0.04370 0.00024 -0.00287 0.00587 0.00301 -0.04069 D3 -0.01186 0.00022 0.00190 0.00863 0.01051 -0.00135 D4 3.12402 -0.00021 -0.00363 -0.00630 -0.00992 3.11410 D5 -2.15024 0.00015 0.00962 -0.03258 -0.02295 -2.17318 D6 2.16173 0.00052 0.00757 -0.02892 -0.02134 2.14039 D7 -0.01354 0.00003 0.00399 -0.03204 -0.02805 -0.04158 D8 0.98585 -0.00026 0.00430 -0.04695 -0.04265 0.94320 D9 -0.98536 0.00011 0.00226 -0.04329 -0.04105 -1.02641 D10 3.12256 -0.00038 -0.00132 -0.04642 -0.04775 3.07480 D11 -2.86028 0.00025 -0.01472 0.03056 0.01584 -2.84444 D12 -0.88489 0.00044 -0.01153 0.03024 0.01872 -0.86618 D13 1.28798 0.00087 -0.00823 0.03215 0.02393 1.31191 D14 -0.72563 -0.00036 -0.02114 0.02913 0.00798 -0.71764 D15 1.24976 -0.00016 -0.01795 0.02881 0.01086 1.26062 D16 -2.86055 0.00026 -0.01465 0.03073 0.01608 -2.84447 D17 1.25002 -0.00018 -0.01802 0.02864 0.01062 1.26063 D18 -3.05779 0.00001 -0.01483 0.02832 0.01350 -3.04429 D19 -0.88491 0.00044 -0.01153 0.03023 0.01871 -0.86620 D20 3.12347 -0.00039 -0.00151 -0.04661 -0.04813 3.07534 D21 -0.01238 0.00002 0.00376 -0.03245 -0.02869 -0.04107 D22 0.98654 -0.00025 0.00417 -0.04705 -0.04287 0.94367 D23 -2.14931 0.00015 0.00944 -0.03289 -0.02343 -2.17274 D24 -0.98456 0.00011 0.00211 -0.04346 -0.04136 -1.02593 D25 2.16277 0.00052 0.00739 -0.02930 -0.02192 2.14085 D26 3.12392 -0.00021 -0.00362 -0.00617 -0.00978 3.11413 D27 -0.04358 0.00023 -0.00290 0.00574 0.00286 -0.04072 D28 -0.01171 0.00021 0.00187 0.00853 0.01038 -0.00133 D29 3.10398 0.00065 0.00259 0.02044 0.02302 3.12700 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.082778 0.001800 NO RMS Displacement 0.022523 0.001200 NO Predicted change in Energy=-6.526989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.193651 0.000256 -1.012818 2 1 0 -4.695427 -0.573249 -0.236496 3 1 0 -5.714547 -0.571065 -1.776399 4 6 0 -5.162407 1.332875 -1.046018 5 1 0 -5.673881 1.844753 -1.863434 6 6 0 -4.513151 2.258810 -0.046905 7 1 0 -5.284548 2.960244 0.305958 8 1 0 -3.780606 2.891983 -0.570309 9 6 0 -3.849635 1.621725 1.182352 10 1 0 -3.706061 2.407799 1.939362 11 1 0 -4.549863 0.911887 1.648504 12 6 0 -2.520452 0.936654 0.979579 13 1 0 -2.066648 0.560254 1.898352 14 6 0 -1.858954 0.777098 -0.167105 15 1 0 -0.889870 0.286292 -0.195765 16 1 0 -2.257299 1.115126 -1.119386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086192 0.000000 3 H 1.086644 1.846594 0.000000 4 C 1.333399 2.122900 2.112653 0.000000 5 H 2.087183 3.074253 2.417727 1.091693 0.000000 6 C 2.548948 2.844245 3.527420 1.509011 2.195112 7 H 3.241753 3.623105 4.122045 2.119218 2.470256 8 H 3.248783 3.599467 4.145779 2.136934 2.520586 9 C 3.042090 2.747072 4.128006 2.602390 3.557306 10 H 4.089566 3.820975 5.168609 3.491259 4.318633 11 H 2.885857 2.404172 3.909679 2.795154 3.803599 12 C 3.463017 2.913617 4.480053 3.352605 4.341829 13 H 4.308905 3.571118 5.300079 4.341656 5.367783 14 C 3.526885 3.142265 4.390099 3.463261 4.309418 15 H 4.389980 3.901632 5.148880 4.480272 5.300630 16 H 3.142683 3.094281 3.902239 2.914180 3.571973 6 7 8 9 10 6 C 0.000000 7 H 1.100715 0.000000 8 H 1.100674 1.741937 0.000000 9 C 1.535319 2.149110 2.165674 0.000000 10 H 2.149150 2.337696 2.557037 1.100722 0.000000 11 H 2.165631 2.556943 3.071753 1.100676 1.741939 12 C 2.602425 3.491261 2.795255 1.509028 2.119225 13 H 3.557315 4.318628 3.803801 2.195090 2.470380 14 C 3.042151 4.089573 2.885838 2.548969 3.241634 15 H 4.128093 5.168649 3.909765 3.527434 4.121951 16 H 2.747198 3.821034 2.403990 2.844323 3.622961 11 12 13 14 15 11 H 0.000000 12 C 2.136957 0.000000 13 H 2.520402 1.091677 0.000000 14 C 3.248938 1.333388 2.087168 0.000000 15 H 4.145871 2.112629 2.417682 1.086662 0.000000 16 H 3.599773 2.122912 3.074243 1.086177 1.846592 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 1.669323 -1.017242 -0.568008 2 1 0 0.865572 -1.172552 -1.281924 3 1 0 2.499608 -1.716631 -0.615729 4 6 0 1.643016 -0.034301 0.332595 5 1 0 2.478835 0.055187 1.029152 6 6 0 0.582960 1.026611 0.499521 7 1 0 1.081678 2.006236 0.443041 8 1 0 0.185419 0.976097 1.524651 9 6 0 -0.582829 1.026636 -0.499548 10 1 0 -1.081564 2.006260 -0.443078 11 1 0 -0.185228 0.976156 -1.524658 12 6 0 -1.642913 -0.034284 -0.332708 13 1 0 -2.478436 0.054981 -1.029624 14 6 0 -1.669546 -1.016962 0.568157 15 1 0 -2.499850 -1.716369 0.615687 16 1 0 -0.866098 -1.172113 1.282426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2332268 2.5728425 2.1265265 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 222.2642006679 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607863466 A.U. after 11 cycles Convg = 0.4545D-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 -0.000211582 -0.000006851 0.000158036 2 1 0.000082125 -0.000002325 0.000014660 3 1 0.000012891 0.000054418 -0.000187604 4 6 -0.000705964 -0.000164981 0.000059581 5 1 0.000183944 -0.000079573 -0.000096626 6 6 0.000088159 0.000446422 0.000069460 7 1 -0.000048745 -0.000326008 -0.000131559 8 1 0.000190687 -0.000029490 0.000032179 9 6 -0.000304740 0.000079362 0.000325374 10 1 0.000243921 -0.000139028 -0.000220109 11 1 -0.000144395 -0.000070668 -0.000106725 12 6 0.000595823 0.000378432 0.000097591 13 1 -0.000064207 -0.000186437 -0.000092605 14 6 0.000136117 0.000220770 0.000015956 15 1 0.000022043 -0.000151841 0.000106650 16 1 -0.000076078 -0.000022202 -0.000044258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705964 RMS 0.000209427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000430419 RMS 0.000182974 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 4 3 5 6 7 DE= -5.77D-05 DEPred=-6.53D-05 R= 8.85D-01 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.1352D-01 4.1564D-01 Trust test= 8.85D-01 RLast= 1.39D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 Eigenvalues --- 0.00213 0.00237 0.01091 0.01259 0.01792 Eigenvalues --- 0.02632 0.02681 0.02682 0.03011 0.03365 Eigenvalues --- 0.04624 0.05059 0.05152 0.10069 0.10131 Eigenvalues --- 0.13327 0.14320 0.15102 0.15951 0.15997 Eigenvalues --- 0.16000 0.16001 0.16089 0.21436 0.21964 Eigenvalues --- 0.22001 0.25435 0.28519 0.28741 0.36310 Eigenvalues --- 0.36847 0.37107 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37334 0.53930 Eigenvalues --- 0.55146 0.76359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.43806733D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86268 0.11919 0.01813 Iteration 1 RMS(Cart)= 0.00349579 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05260 0.00004 0.00003 0.00020 0.00023 2.05284 R2 2.05346 0.00010 0.00006 0.00008 0.00015 2.05361 R3 2.51976 -0.00006 0.00010 -0.00036 -0.00026 2.51950 R4 2.06300 -0.00005 0.00009 -0.00032 -0.00023 2.06277 R5 2.85162 0.00043 -0.00001 0.00075 0.00074 2.85236 R6 2.08005 -0.00022 0.00019 -0.00094 -0.00075 2.07930 R7 2.07997 0.00010 -0.00018 0.00047 0.00029 2.08027 R8 2.90133 0.00022 -0.00027 0.00081 0.00055 2.90188 R9 2.08006 -0.00022 0.00019 -0.00095 -0.00076 2.07931 R10 2.07998 0.00010 -0.00018 0.00046 0.00029 2.08026 R11 2.85165 0.00042 0.00001 0.00068 0.00069 2.85234 R12 2.06297 -0.00004 0.00009 -0.00029 -0.00020 2.06277 R13 2.51974 -0.00005 0.00010 -0.00034 -0.00024 2.51950 R14 2.05349 0.00009 0.00006 0.00005 0.00012 2.05361 R15 2.05258 0.00005 0.00002 0.00024 0.00026 2.05284 A1 2.03142 0.00011 0.00013 0.00067 0.00080 2.03222 A2 2.13499 0.00005 -0.00010 0.00006 -0.00004 2.13495 A3 2.11671 -0.00017 -0.00005 -0.00076 -0.00082 2.11589 A4 2.06721 -0.00019 0.00023 -0.00037 -0.00014 2.06706 A5 2.22288 0.00027 -0.00004 -0.00039 -0.00042 2.22245 A6 1.99284 -0.00008 -0.00017 0.00088 0.00071 1.99355 A7 1.87732 -0.00043 0.00042 -0.00224 -0.00181 1.87551 A8 1.90126 0.00010 0.00004 0.00068 0.00072 1.90198 A9 2.05041 0.00041 -0.00017 -0.00070 -0.00087 2.04954 A10 1.82583 0.00015 0.00019 0.00158 0.00177 1.82760 A11 1.88665 0.00006 -0.00014 0.00060 0.00046 1.88712 A12 1.90902 -0.00033 -0.00030 0.00031 0.00001 1.90903 A13 1.88670 0.00006 -0.00014 0.00057 0.00043 1.88713 A14 1.90896 -0.00032 -0.00031 0.00036 0.00005 1.90902 A15 2.05043 0.00041 -0.00016 -0.00072 -0.00087 2.04956 A16 1.82582 0.00015 0.00018 0.00163 0.00180 1.82763 A17 1.87730 -0.00042 0.00044 -0.00226 -0.00182 1.87548 A18 1.90127 0.00010 0.00004 0.00066 0.00070 1.90197 A19 1.99280 -0.00007 -0.00018 0.00091 0.00073 1.99353 A20 2.22290 0.00026 -0.00002 -0.00042 -0.00044 2.22246 A21 2.06722 -0.00019 0.00022 -0.00037 -0.00016 2.06707 A22 2.11666 -0.00016 -0.00007 -0.00070 -0.00077 2.11589 A23 2.13505 0.00005 -0.00009 0.00000 -0.00009 2.13496 A24 2.03141 0.00011 0.00013 0.00067 0.00080 2.03221 D1 3.12705 -0.00010 -0.00291 -0.00273 -0.00564 3.12141 D2 -0.04069 -0.00001 -0.00075 0.00343 0.00268 -0.03801 D3 -0.00135 0.00006 -0.00122 0.00043 -0.00079 -0.00214 D4 3.11410 0.00015 0.00094 0.00659 0.00753 3.12162 D5 -2.17318 0.00003 0.00426 -0.00405 0.00022 -2.17297 D6 2.14039 0.00002 0.00381 -0.00509 -0.00128 2.13911 D7 -0.04158 0.00006 0.00431 -0.00556 -0.00124 -0.04283 D8 0.94320 0.00012 0.00635 0.00188 0.00823 0.95143 D9 -1.02641 0.00011 0.00590 0.00084 0.00674 -1.01967 D10 3.07480 0.00015 0.00640 0.00037 0.00677 3.08158 D11 -2.84444 0.00014 -0.00388 0.00664 0.00276 -2.84168 D12 -0.86618 0.00018 -0.00390 0.00904 0.00513 -0.86104 D13 1.31191 0.00036 -0.00424 0.00969 0.00546 1.31737 D14 -0.71764 -0.00009 -0.00354 0.00366 0.00012 -0.71753 D15 1.26062 -0.00004 -0.00357 0.00606 0.00249 1.26311 D16 -2.84447 0.00014 -0.00390 0.00671 0.00281 -2.84167 D17 1.26063 -0.00004 -0.00354 0.00599 0.00245 1.26308 D18 -3.04429 0.00000 -0.00357 0.00839 0.00482 -3.03947 D19 -0.86620 0.00018 -0.00390 0.00904 0.00514 -0.86106 D20 3.07534 0.00014 0.00643 -0.00007 0.00637 3.08171 D21 -0.04107 0.00006 0.00438 -0.00593 -0.00156 -0.04263 D22 0.94367 0.00012 0.00637 0.00152 0.00789 0.95155 D23 -2.17274 0.00004 0.00431 -0.00435 -0.00004 -2.17278 D24 -1.02593 0.00011 0.00592 0.00045 0.00637 -1.01956 D25 2.14085 0.00002 0.00386 -0.00542 -0.00156 2.13930 D26 3.11413 0.00015 0.00092 0.00651 0.00743 3.12156 D27 -0.04072 -0.00001 -0.00073 0.00338 0.00265 -0.03807 D28 -0.00133 0.00006 -0.00121 0.00040 -0.00081 -0.00213 D29 3.12700 -0.00010 -0.00286 -0.00272 -0.00558 3.12142 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.012128 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-7.738585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.197241 0.000034 -1.009636 2 1 0 -4.700575 -0.572828 -0.231670 3 1 0 -5.714211 -0.571356 -1.775939 4 6 0 -5.164566 1.332431 -1.044826 5 1 0 -5.669860 1.843204 -1.866601 6 6 0 -4.512568 2.258839 -0.047348 7 1 0 -5.283676 2.960411 0.304634 8 1 0 -3.778652 2.889994 -0.571595 9 6 0 -3.849940 1.621010 1.182363 10 1 0 -3.706401 2.406195 1.939719 11 1 0 -4.549895 0.909380 1.646547 12 6 0 -2.518904 0.938744 0.979579 13 1 0 -2.067669 0.555725 1.896752 14 6 0 -1.857224 0.781486 -0.167170 15 1 0 -0.890150 0.286633 -0.196408 16 1 0 -2.255467 1.121544 -1.118928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086315 0.000000 3 H 1.086721 1.847221 0.000000 4 C 1.333262 2.122857 2.112117 0.000000 5 H 2.086872 3.074040 2.416668 1.091570 0.000000 6 C 2.548917 2.843881 3.527318 1.509402 2.195850 7 H 3.240156 3.620968 4.121591 2.117911 2.472155 8 H 3.249022 3.599532 4.144608 2.137921 2.519817 9 C 3.040994 2.745177 4.127169 2.602285 3.557760 10 H 4.087899 3.818101 5.167516 3.490948 4.319746 11 H 2.881194 2.397362 3.906612 2.792898 3.803755 12 C 3.465782 2.917476 4.481436 3.354509 4.341349 13 H 4.306983 3.568754 5.296813 4.341304 5.366210 14 C 3.532157 3.150075 4.392570 3.465881 4.307146 15 H 4.392552 3.906310 5.148070 4.481533 5.296989 16 H 3.150201 3.104300 3.906467 2.917673 3.569018 6 7 8 9 10 6 C 0.000000 7 H 1.100319 0.000000 8 H 1.100829 1.742938 0.000000 9 C 1.535607 2.149419 2.166049 0.000000 10 H 2.149431 2.338473 2.558511 1.100321 0.000000 11 H 2.166036 2.558494 3.072100 1.100827 1.742954 12 C 2.602293 3.490939 2.792935 1.509393 2.117884 13 H 3.557759 4.319729 3.803815 2.195831 2.472150 14 C 3.041016 4.087895 2.881189 2.548913 3.240079 15 H 4.127194 5.167514 3.906622 3.527312 4.121511 16 H 2.745219 3.818116 2.397307 2.843897 3.620891 11 12 13 14 15 11 H 0.000000 12 C 2.137903 0.000000 13 H 2.519745 1.091568 0.000000 14 C 3.249061 1.333260 2.086870 0.000000 15 H 4.144638 2.112116 2.416667 1.086723 0.000000 16 H 3.599619 2.122862 3.074043 1.086315 1.847217 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 1.671830 -1.015124 -0.569094 2 1 0 0.869723 -1.168520 -1.285456 3 1 0 2.500071 -1.717337 -0.612409 4 6 0 1.643844 -0.033966 0.333200 5 1 0 2.475302 0.050241 1.035420 6 6 0 0.581879 1.025460 0.500953 7 1 0 1.080817 2.004616 0.446032 8 1 0 0.182031 0.972455 1.525227 9 6 0 -0.581843 1.025455 -0.500966 10 1 0 -1.080819 2.004594 -0.446036 11 1 0 -0.181979 0.972455 -1.525232 12 6 0 -1.643796 -0.033976 -0.333250 13 1 0 -2.475175 0.050175 -1.035567 14 6 0 -1.671901 -1.015030 0.569149 15 1 0 -2.500164 -1.717223 0.612449 16 1 0 -0.869884 -1.168373 1.285622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2377446 2.5685703 2.1264055 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 222.2464493852 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=19758297. SCF Done: E(RB3LYP) = -234.607870256 A.U. after 8 cycles Convg = 0.3941D-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 -0.000071984 -0.000139769 0.000007837 2 1 -0.000058515 0.000001351 -0.000028961 3 1 -0.000088437 -0.000001357 0.000001521 4 6 0.000081202 -0.000060797 -0.000131058 5 1 -0.000026297 0.000014389 -0.000000204 6 6 -0.000133985 0.000082970 0.000095384 7 1 -0.000034520 0.000007285 0.000020447 8 1 -0.000019676 -0.000074388 0.000064468 9 6 0.000029703 0.000159343 0.000085462 10 1 0.000013438 0.000035061 0.000011162 11 1 0.000027279 0.000054764 -0.000077947 12 6 0.000017063 -0.000158677 -0.000035287 13 1 0.000015292 0.000013671 0.000022638 14 6 0.000125273 0.000017590 -0.000099239 15 1 0.000068843 0.000043825 0.000030446 16 1 0.000055322 0.000004739 0.000033332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159343 RMS 0.000067872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408466 RMS 0.000138342 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -6.79D-06 DEPred=-7.74D-06 R= 8.77D-01 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 7.1352D-01 7.6908D-02 Trust test= 8.77D-01 RLast= 2.56D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00230 0.00237 0.00989 0.01258 0.01967 Eigenvalues --- 0.02681 0.02682 0.02712 0.03373 0.03624 Eigenvalues --- 0.04481 0.05068 0.05155 0.10059 0.10190 Eigenvalues --- 0.13320 0.14117 0.15107 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16068 0.21574 0.21967 Eigenvalues --- 0.22002 0.25450 0.28519 0.28834 0.36062 Eigenvalues --- 0.36402 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37355 0.53929 Eigenvalues --- 0.54910 0.63952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.85456297D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95506 0.03621 0.00736 0.00137 Iteration 1 RMS(Cart)= 0.00324816 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05284 -0.00005 -0.00001 0.00010 0.00009 2.05293 R2 2.05361 0.00004 0.00000 0.00014 0.00014 2.05374 R3 2.51950 0.00013 0.00002 0.00006 0.00007 2.51958 R4 2.06277 0.00002 0.00002 0.00001 0.00002 2.06279 R5 2.85236 0.00028 -0.00003 0.00047 0.00044 2.85280 R6 2.07930 0.00003 0.00005 -0.00014 -0.00009 2.07921 R7 2.08027 -0.00008 -0.00002 -0.00002 -0.00004 2.08022 R8 2.90188 0.00008 -0.00004 0.00006 0.00003 2.90190 R9 2.07931 0.00003 0.00005 -0.00014 -0.00010 2.07921 R10 2.08026 -0.00008 -0.00002 -0.00002 -0.00004 2.08022 R11 2.85234 0.00029 -0.00003 0.00048 0.00045 2.85279 R12 2.06277 0.00002 0.00002 0.00002 0.00003 2.06280 R13 2.51950 0.00013 0.00002 0.00007 0.00008 2.51958 R14 2.05361 0.00004 0.00000 0.00013 0.00013 2.05374 R15 2.05284 -0.00005 -0.00001 0.00010 0.00009 2.05293 A1 2.03222 0.00000 -0.00003 0.00020 0.00018 2.03239 A2 2.13495 0.00006 0.00000 0.00016 0.00015 2.13510 A3 2.11589 -0.00006 0.00003 -0.00034 -0.00031 2.11558 A4 2.06706 -0.00016 0.00002 -0.00020 -0.00018 2.06688 A5 2.22245 0.00034 0.00002 0.00036 0.00038 2.22283 A6 1.99355 -0.00018 -0.00004 -0.00017 -0.00021 1.99333 A7 1.87551 -0.00021 0.00010 -0.00002 0.00008 1.87559 A8 1.90198 -0.00003 -0.00003 -0.00023 -0.00026 1.90172 A9 2.04954 0.00041 0.00003 -0.00015 -0.00012 2.04942 A10 1.82760 0.00007 -0.00006 0.00065 0.00059 1.82819 A11 1.88712 -0.00006 -0.00003 0.00044 0.00040 1.88752 A12 1.90903 -0.00022 -0.00002 -0.00056 -0.00057 1.90846 A13 1.88713 -0.00006 -0.00003 0.00042 0.00039 1.88752 A14 1.90902 -0.00021 -0.00002 -0.00055 -0.00057 1.90845 A15 2.04956 0.00040 0.00003 -0.00015 -0.00012 2.04944 A16 1.82763 0.00007 -0.00007 0.00064 0.00057 1.82820 A17 1.87548 -0.00020 0.00010 -0.00001 0.00010 1.87558 A18 1.90197 -0.00003 -0.00003 -0.00023 -0.00026 1.90171 A19 1.99353 -0.00018 -0.00004 -0.00016 -0.00021 1.99333 A20 2.22246 0.00034 0.00002 0.00036 0.00038 2.22284 A21 2.06707 -0.00016 0.00002 -0.00021 -0.00019 2.06688 A22 2.11589 -0.00006 0.00003 -0.00033 -0.00030 2.11558 A23 2.13496 0.00006 0.00000 0.00014 0.00014 2.13510 A24 2.03221 0.00000 -0.00003 0.00020 0.00018 2.03239 D1 3.12141 0.00007 0.00007 0.00049 0.00056 3.12198 D2 -0.03801 -0.00002 -0.00017 -0.00045 -0.00062 -0.03863 D3 -0.00214 -0.00001 -0.00004 -0.00054 -0.00058 -0.00272 D4 3.12162 -0.00011 -0.00028 -0.00148 -0.00177 3.11986 D5 -2.17297 0.00008 0.00027 0.00357 0.00385 -2.16912 D6 2.13911 0.00012 0.00031 0.00294 0.00325 2.14236 D7 -0.04283 0.00012 0.00034 0.00403 0.00436 -0.03846 D8 0.95143 -0.00001 0.00004 0.00267 0.00271 0.95414 D9 -1.01967 0.00003 0.00008 0.00204 0.00211 -1.01756 D10 3.08158 0.00003 0.00010 0.00312 0.00322 3.08480 D11 -2.84168 0.00012 -0.00039 -0.00008 -0.00047 -2.84215 D12 -0.86104 0.00006 -0.00049 0.00061 0.00011 -0.86093 D13 1.31737 0.00015 -0.00053 -0.00031 -0.00083 1.31654 D14 -0.71753 0.00009 -0.00026 0.00013 -0.00012 -0.71765 D15 1.26311 0.00002 -0.00036 0.00083 0.00046 1.26357 D16 -2.84167 0.00012 -0.00039 -0.00009 -0.00048 -2.84215 D17 1.26308 0.00002 -0.00036 0.00084 0.00048 1.26357 D18 -3.03947 -0.00004 -0.00046 0.00154 0.00107 -3.03840 D19 -0.86106 0.00006 -0.00049 0.00062 0.00013 -0.86093 D20 3.08171 0.00003 0.00012 0.00311 0.00323 3.08493 D21 -0.04263 0.00012 0.00035 0.00398 0.00433 -0.03829 D22 0.95155 -0.00001 0.00006 0.00266 0.00272 0.95427 D23 -2.17278 0.00008 0.00029 0.00353 0.00382 -2.16895 D24 -1.01956 0.00003 0.00009 0.00204 0.00213 -1.01743 D25 2.13930 0.00012 0.00033 0.00291 0.00323 2.14253 D26 3.12156 -0.00011 -0.00028 -0.00145 -0.00173 3.11983 D27 -0.03807 -0.00002 -0.00017 -0.00041 -0.00058 -0.03865 D28 -0.00213 -0.00001 -0.00004 -0.00054 -0.00058 -0.00271 D29 3.12142 0.00007 0.00007 0.00050 0.00057 3.12199 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011922 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-1.851843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.200332 -0.000691 -1.008233 2 1 0 -4.706884 -0.573850 -0.228374 3 1 0 -5.718172 -0.571580 -1.774424 4 6 0 -5.164065 1.331601 -1.045354 5 1 0 -5.666756 1.842317 -1.868776 6 6 0 -4.512479 2.258409 -0.047629 7 1 0 -5.283719 2.959960 0.303956 8 1 0 -3.778070 2.888993 -0.571827 9 6 0 -3.849703 1.620658 1.182059 10 1 0 -3.705932 2.405566 1.939584 11 1 0 -4.549783 0.908739 1.645558 12 6 0 -2.518694 0.937928 0.978874 13 1 0 -2.068900 0.552207 1.895642 14 6 0 -1.854917 0.784079 -0.167175 15 1 0 -0.887448 0.289806 -0.195716 16 1 0 -2.251146 1.127301 -1.118694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086362 0.000000 3 H 1.086794 1.847425 0.000000 4 C 1.333302 2.123020 2.112030 0.000000 5 H 2.086807 3.074107 2.416287 1.091582 0.000000 6 C 2.549399 2.844672 3.527656 1.509634 2.195920 7 H 3.239482 3.619935 4.120702 2.118138 2.473177 8 H 3.250162 3.601658 4.145576 2.137916 2.518878 9 C 3.041439 2.745897 4.127696 2.602397 3.557866 10 H 4.088145 3.818229 5.167820 3.491334 4.320380 11 H 2.879737 2.394656 3.905478 2.792340 3.803911 12 C 3.467100 2.920804 4.482848 3.354172 4.340199 13 H 4.306280 3.569091 5.296175 4.340157 5.364680 14 C 3.537661 3.159341 4.398387 3.467195 4.306441 15 H 4.398357 3.916001 5.154629 4.482932 5.296339 16 H 3.159472 3.117248 3.916178 2.920995 3.569350 6 7 8 9 10 6 C 0.000000 7 H 1.100271 0.000000 8 H 1.100807 1.743276 0.000000 9 C 1.535620 2.149697 2.165622 0.000000 10 H 2.149695 2.339240 2.558533 1.100271 0.000000 11 H 2.165614 2.558528 3.071440 1.100806 1.743281 12 C 2.602414 3.491345 2.792374 1.509632 2.118126 13 H 3.557879 4.320394 3.803976 2.195916 2.473206 14 C 3.041477 4.088167 2.879744 2.549406 3.239431 15 H 4.127733 5.167842 3.905499 3.527660 4.120655 16 H 2.745945 3.818255 2.394602 2.844688 3.619866 11 12 13 14 15 11 H 0.000000 12 C 2.137906 0.000000 13 H 2.518817 1.091585 0.000000 14 C 3.250207 1.333304 2.086808 0.000000 15 H 4.145608 2.112034 2.416290 1.086791 0.000000 16 H 3.601748 2.123025 3.074112 1.086365 1.847420 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 1.674558 -1.013814 -0.569602 2 1 0 0.875234 -1.165328 -1.289536 3 1 0 2.503553 -1.715308 -0.611983 4 6 0 1.643269 -0.034982 0.335165 5 1 0 2.472388 0.047409 1.040378 6 6 0 0.581344 1.025024 0.501592 7 1 0 1.080659 2.003979 0.447478 8 1 0 0.179818 0.971455 1.525156 9 6 0 -0.581293 1.025024 -0.501605 10 1 0 -1.080611 2.003976 -0.447484 11 1 0 -0.179757 0.971457 -1.525163 12 6 0 -1.643229 -0.034973 -0.335208 13 1 0 -2.472270 0.047363 -1.040523 14 6 0 -1.674643 -1.013718 0.569652 15 1 0 -2.503647 -1.715197 0.612007 16 1 0 -0.875409 -1.165172 1.289704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2387366 2.5648384 2.1258663 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 222.2114774776 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=19758297. SCF Done: E(RB3LYP) = -234.607872676 A.U. after 8 cycles Convg = 0.4165D-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 -0.000096011 -0.000084552 0.000023766 2 1 -0.000062972 0.000012246 -0.000059633 3 1 -0.000012427 0.000000612 0.000025899 4 6 0.000043839 -0.000023379 -0.000032121 5 1 -0.000021620 0.000013707 0.000004769 6 6 0.000034957 -0.000048954 -0.000018593 7 1 -0.000031047 0.000029827 0.000022190 8 1 -0.000074258 -0.000006729 0.000050823 9 6 0.000002365 -0.000039651 -0.000047402 10 1 0.000001574 0.000038783 0.000030214 11 1 0.000043135 0.000079046 0.000003618 12 6 -0.000007263 -0.000052183 -0.000025758 13 1 0.000007969 0.000017212 0.000016510 14 6 0.000104693 0.000056081 -0.000047079 15 1 0.000001699 0.000027238 -0.000003547 16 1 0.000065369 -0.000019303 0.000056343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104693 RMS 0.000042671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000336787 RMS 0.000103763 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -2.42D-06 DEPred=-1.85D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 1.21D-02 DXNew= 7.1352D-01 3.6343D-02 Trust test= 1.31D+00 RLast= 1.21D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00202 0.00237 0.00754 0.01258 0.01784 Eigenvalues --- 0.02681 0.02682 0.02715 0.03375 0.03570 Eigenvalues --- 0.04302 0.05155 0.05917 0.10057 0.10212 Eigenvalues --- 0.13318 0.14320 0.15445 0.15687 0.15999 Eigenvalues --- 0.16000 0.16000 0.16067 0.20222 0.21969 Eigenvalues --- 0.22001 0.25886 0.28518 0.28857 0.33758 Eigenvalues --- 0.36392 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37538 0.40437 Eigenvalues --- 0.53931 0.55774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.63509054D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55272 -1.42375 -0.10360 -0.02055 -0.00482 Iteration 1 RMS(Cart)= 0.00815516 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05293 -0.00008 0.00016 -0.00017 -0.00001 2.05291 R2 2.05374 -0.00001 0.00022 -0.00013 0.00008 2.05383 R3 2.51958 0.00006 0.00007 -0.00002 0.00005 2.51963 R4 2.06279 0.00002 -0.00001 0.00010 0.00008 2.06288 R5 2.85280 0.00014 0.00077 -0.00041 0.00036 2.85315 R6 2.07921 0.00005 -0.00027 0.00020 -0.00007 2.07914 R7 2.08022 -0.00007 0.00000 -0.00017 -0.00016 2.08006 R8 2.90190 0.00006 0.00015 -0.00021 -0.00007 2.90184 R9 2.07921 0.00005 -0.00028 0.00021 -0.00007 2.07914 R10 2.08022 -0.00007 0.00000 -0.00017 -0.00016 2.08006 R11 2.85279 0.00014 0.00078 -0.00041 0.00037 2.85316 R12 2.06280 0.00001 0.00001 0.00008 0.00009 2.06289 R13 2.51958 0.00006 0.00009 -0.00004 0.00005 2.51963 R14 2.05374 -0.00001 0.00020 -0.00012 0.00008 2.05382 R15 2.05293 -0.00009 0.00017 -0.00019 -0.00001 2.05292 A1 2.03239 -0.00002 0.00034 -0.00035 -0.00001 2.03239 A2 2.13510 0.00005 0.00025 0.00021 0.00046 2.13555 A3 2.11558 -0.00003 -0.00057 0.00013 -0.00044 2.11514 A4 2.06688 -0.00011 -0.00034 0.00001 -0.00033 2.06656 A5 2.22283 0.00026 0.00053 0.00045 0.00098 2.22381 A6 1.99333 -0.00014 -0.00021 -0.00047 -0.00068 1.99265 A7 1.87559 -0.00017 -0.00015 -0.00020 -0.00035 1.87524 A8 1.90172 -0.00003 -0.00033 0.00032 -0.00001 1.90172 A9 2.04942 0.00034 -0.00028 0.00036 0.00008 2.04950 A10 1.82819 0.00003 0.00107 -0.00091 0.00017 1.82836 A11 1.88752 -0.00007 0.00073 -0.00054 0.00019 1.88771 A12 1.90846 -0.00013 -0.00085 0.00078 -0.00007 1.90839 A13 1.88752 -0.00007 0.00070 -0.00052 0.00018 1.88770 A14 1.90845 -0.00013 -0.00083 0.00078 -0.00006 1.90839 A15 2.04944 0.00033 -0.00028 0.00034 0.00007 2.04951 A16 1.82820 0.00003 0.00106 -0.00091 0.00015 1.82835 A17 1.87558 -0.00017 -0.00013 -0.00020 -0.00033 1.87525 A18 1.90171 -0.00003 -0.00033 0.00032 -0.00001 1.90171 A19 1.99333 -0.00014 -0.00019 -0.00047 -0.00067 1.99266 A20 2.22284 0.00026 0.00053 0.00044 0.00097 2.22381 A21 2.06688 -0.00011 -0.00035 0.00002 -0.00033 2.06655 A22 2.11558 -0.00003 -0.00054 0.00011 -0.00044 2.11515 A23 2.13510 0.00005 0.00022 0.00022 0.00044 2.13554 A24 2.03239 -0.00002 0.00034 -0.00034 0.00000 2.03238 D1 3.12198 0.00005 0.00066 0.00004 0.00070 3.12267 D2 -0.03863 -0.00001 -0.00046 -0.00067 -0.00113 -0.03976 D3 -0.00272 0.00001 -0.00080 0.00109 0.00029 -0.00243 D4 3.11986 -0.00005 -0.00191 0.00037 -0.00154 3.11832 D5 -2.16912 0.00005 0.00513 0.00441 0.00953 -2.15959 D6 2.14236 0.00012 0.00411 0.00541 0.00952 2.15188 D7 -0.03846 0.00006 0.00578 0.00377 0.00955 -0.02891 D8 0.95414 -0.00001 0.00405 0.00372 0.00777 0.96191 D9 -1.01756 0.00006 0.00304 0.00472 0.00776 -1.00980 D10 3.08480 0.00000 0.00471 0.00309 0.00779 3.09259 D11 -2.84215 0.00011 0.00048 -0.00036 0.00012 -2.84204 D12 -0.86093 0.00004 0.00167 -0.00131 0.00036 -0.86057 D13 1.31654 0.00016 0.00027 0.00008 0.00035 1.31689 D14 -0.71765 0.00007 0.00067 -0.00082 -0.00014 -0.71779 D15 1.26357 0.00000 0.00187 -0.00176 0.00010 1.26367 D16 -2.84215 0.00011 0.00047 -0.00037 0.00010 -2.84205 D17 1.26357 0.00000 0.00189 -0.00177 0.00012 1.26369 D18 -3.03840 -0.00007 0.00308 -0.00272 0.00036 -3.03803 D19 -0.86093 0.00004 0.00169 -0.00133 0.00036 -0.86057 D20 3.08493 0.00000 0.00466 0.00304 0.00770 3.09264 D21 -0.03829 0.00006 0.00568 0.00375 0.00943 -0.02887 D22 0.95427 -0.00001 0.00402 0.00366 0.00768 0.96195 D23 -2.16895 0.00005 0.00505 0.00436 0.00940 -2.15955 D24 -1.01743 0.00006 0.00301 0.00466 0.00767 -1.00976 D25 2.14253 0.00012 0.00404 0.00536 0.00940 2.15193 D26 3.11983 -0.00005 -0.00186 0.00036 -0.00151 3.11833 D27 -0.03865 -0.00001 -0.00039 -0.00070 -0.00109 -0.03974 D28 -0.00271 0.00001 -0.00080 0.00109 0.00029 -0.00243 D29 3.12199 0.00005 0.00067 0.00003 0.00070 3.12269 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.031657 0.001800 NO RMS Displacement 0.008154 0.001200 NO Predicted change in Energy=-3.271488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.209458 -0.002319 -1.005046 2 1 0 -4.723636 -0.576643 -0.221276 3 1 0 -5.728217 -0.571810 -1.771719 4 6 0 -5.163869 1.329587 -1.046434 5 1 0 -5.660017 1.840707 -1.873624 6 6 0 -4.511926 2.256591 -0.048836 7 1 0 -5.283296 2.958000 0.302635 8 1 0 -3.777683 2.887045 -0.573242 9 6 0 -3.848813 1.619066 1.180744 10 1 0 -3.704892 2.403911 1.938252 11 1 0 -4.548598 0.906993 1.644249 12 6 0 -2.517440 0.936641 0.977468 13 1 0 -2.071614 0.544627 1.893559 14 6 0 -1.848050 0.790998 -0.166418 15 1 0 -0.880347 0.296999 -0.193274 16 1 0 -2.239143 1.141051 -1.117566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086355 0.000000 3 H 1.086838 1.847452 0.000000 4 C 1.333328 2.123300 2.111832 0.000000 5 H 2.086667 3.074190 2.415632 1.091627 0.000000 6 C 2.550209 2.846361 3.528107 1.509824 2.195660 7 H 3.237124 3.616823 4.118308 2.118014 2.475150 8 H 3.253438 3.607747 4.147843 2.138013 2.515750 9 C 3.042683 2.748111 4.129059 2.602593 3.557913 10 H 4.088602 3.819045 5.168427 3.491581 4.320893 11 H 2.877907 2.389979 3.904765 2.792297 3.805589 12 C 3.472603 2.931607 4.488044 3.354724 4.338415 13 H 4.306638 3.572534 5.296361 4.338406 5.361728 14 C 3.554112 3.184721 4.414739 3.472630 4.306684 15 H 4.414721 3.941434 5.171861 4.488059 5.296400 16 H 3.184765 3.150637 3.941502 2.931659 3.572606 6 7 8 9 10 6 C 0.000000 7 H 1.100235 0.000000 8 H 1.100721 1.743292 0.000000 9 C 1.535585 2.149781 2.165478 0.000000 10 H 2.149773 2.339576 2.558578 1.100234 0.000000 11 H 2.165479 2.558582 3.071186 1.100720 1.743285 12 C 2.602603 3.491597 2.792308 1.509827 2.118025 13 H 3.557927 4.320916 3.805614 2.195669 2.475183 14 C 3.042700 4.088621 2.877916 2.550214 3.237126 15 H 4.129071 5.168444 3.904775 3.528112 4.118317 16 H 2.748119 3.819050 2.389955 2.846359 3.616803 11 12 13 14 15 11 H 0.000000 12 C 2.138009 0.000000 13 H 2.515734 1.091632 0.000000 14 C 3.253449 1.333330 2.086668 0.000000 15 H 4.147849 2.111836 2.415638 1.086833 0.000000 16 H 3.607768 2.123299 3.074193 1.086358 1.847448 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 1.682925 -1.010089 -0.570640 2 1 0 0.890782 -1.157827 -1.299234 3 1 0 2.513075 -1.710491 -0.609447 4 6 0 1.642556 -0.036967 0.339946 5 1 0 2.465436 0.041500 1.052941 6 6 0 0.579832 1.022988 0.503300 7 1 0 1.079478 2.001819 0.450747 8 1 0 0.175254 0.969237 1.525559 9 6 0 -0.579811 1.022989 -0.503303 10 1 0 -1.079435 2.001830 -0.450757 11 1 0 -0.175235 0.969232 -1.525562 12 6 0 -1.642547 -0.036958 -0.339958 13 1 0 -2.465406 0.041489 -1.052986 14 6 0 -1.682956 -1.010058 0.570654 15 1 0 -2.513099 -1.710460 0.609455 16 1 0 -0.890842 -1.157762 1.299291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2452201 2.5531669 2.1233838 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 222.1174630731 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=19758297. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607874990 A.U. after 10 cycles Convg = 0.5023D-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 -0.000035241 0.000009020 0.000003166 2 1 -0.000031932 0.000015913 -0.000037222 3 1 0.000032429 -0.000007500 0.000055817 4 6 0.000007286 0.000043740 0.000005170 5 1 -0.000015665 -0.000011905 0.000011210 6 6 0.000114067 -0.000195057 -0.000065818 7 1 -0.000036014 0.000070929 0.000034506 8 1 -0.000083543 0.000027167 0.000027489 9 6 0.000028248 -0.000142060 -0.000184691 10 1 -0.000016489 0.000058286 0.000062770 11 1 0.000042573 0.000068125 0.000043301 12 6 -0.000026831 0.000007370 0.000034024 13 1 0.000012247 0.000016546 -0.000010661 14 6 0.000016536 0.000025270 0.000018581 15 1 -0.000039385 0.000029546 -0.000037496 16 1 0.000031715 -0.000015390 0.000039855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195057 RMS 0.000058366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127036 RMS 0.000038757 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 4 3 5 6 7 8 9 10 DE= -2.31D-06 DEPred=-3.27D-06 R= 7.07D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 7.1352D-01 9.0504D-02 Trust test= 7.07D-01 RLast= 3.02D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00194 0.00237 0.00714 0.01258 0.01775 Eigenvalues --- 0.02681 0.02682 0.02714 0.03375 0.03543 Eigenvalues --- 0.04326 0.05155 0.05803 0.10057 0.10208 Eigenvalues --- 0.13319 0.14559 0.15209 0.15827 0.15998 Eigenvalues --- 0.16000 0.16000 0.16056 0.20657 0.21969 Eigenvalues --- 0.22001 0.25019 0.28518 0.28933 0.34082 Eigenvalues --- 0.36543 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37358 0.37806 0.39920 Eigenvalues --- 0.53931 0.55925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.26266350D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56723 -1.36204 0.70482 0.08312 0.00688 Iteration 1 RMS(Cart)= 0.00230429 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05291 -0.00006 -0.00010 0.00000 -0.00010 2.05281 R2 2.05383 -0.00005 -0.00008 -0.00005 -0.00012 2.05370 R3 2.51963 -0.00003 0.00000 -0.00010 -0.00010 2.51953 R4 2.06288 0.00000 0.00006 -0.00005 0.00001 2.06289 R5 2.85315 -0.00004 -0.00022 -0.00002 -0.00024 2.85292 R6 2.07914 0.00008 0.00011 0.00015 0.00027 2.07941 R7 2.08006 -0.00005 -0.00010 -0.00006 -0.00015 2.07991 R8 2.90184 0.00000 -0.00013 0.00000 -0.00013 2.90171 R9 2.07914 0.00008 0.00012 0.00015 0.00027 2.07941 R10 2.08006 -0.00005 -0.00009 -0.00006 -0.00015 2.07991 R11 2.85316 -0.00004 -0.00022 -0.00003 -0.00025 2.85291 R12 2.06289 -0.00001 0.00005 -0.00004 0.00000 2.06289 R13 2.51963 -0.00003 -0.00001 -0.00009 -0.00010 2.51953 R14 2.05382 -0.00005 -0.00007 -0.00005 -0.00012 2.05370 R15 2.05292 -0.00006 -0.00011 0.00000 -0.00011 2.05281 A1 2.03239 -0.00003 -0.00022 -0.00001 -0.00023 2.03216 A2 2.13555 0.00000 0.00014 -0.00013 0.00001 2.13556 A3 2.11514 0.00003 0.00008 0.00014 0.00022 2.11536 A4 2.06656 -0.00001 -0.00002 0.00003 0.00001 2.06657 A5 2.22381 0.00001 0.00029 -0.00036 -0.00007 2.22374 A6 1.99265 0.00000 -0.00029 0.00033 0.00005 1.99270 A7 1.87524 -0.00004 -0.00006 -0.00003 -0.00009 1.87515 A8 1.90172 -0.00002 0.00014 0.00003 0.00016 1.90188 A9 2.04950 0.00013 0.00021 0.00025 0.00046 2.04996 A10 1.82836 -0.00001 -0.00054 -0.00012 -0.00066 1.82770 A11 1.88771 -0.00005 -0.00025 -0.00008 -0.00033 1.88738 A12 1.90839 -0.00001 0.00039 -0.00009 0.00030 1.90870 A13 1.88770 -0.00005 -0.00024 -0.00008 -0.00032 1.88738 A14 1.90839 -0.00001 0.00039 -0.00008 0.00030 1.90870 A15 2.04951 0.00013 0.00020 0.00025 0.00045 2.04996 A16 1.82835 -0.00001 -0.00054 -0.00011 -0.00065 1.82770 A17 1.87525 -0.00004 -0.00005 -0.00005 -0.00010 1.87515 A18 1.90171 -0.00002 0.00014 0.00003 0.00017 1.90188 A19 1.99266 0.00000 -0.00029 0.00033 0.00004 1.99270 A20 2.22381 0.00001 0.00029 -0.00036 -0.00007 2.22374 A21 2.06655 -0.00001 -0.00001 0.00003 0.00002 2.06657 A22 2.11515 0.00003 0.00007 0.00014 0.00021 2.11536 A23 2.13554 0.00000 0.00014 -0.00013 0.00002 2.13556 A24 2.03238 -0.00003 -0.00022 -0.00001 -0.00023 2.03216 D1 3.12267 0.00001 0.00030 0.00005 0.00035 3.12302 D2 -0.03976 0.00000 -0.00041 0.00021 -0.00020 -0.03996 D3 -0.00243 0.00001 0.00063 -0.00039 0.00024 -0.00219 D4 3.11832 0.00000 -0.00008 -0.00023 -0.00031 3.11801 D5 -2.15959 0.00000 0.00249 0.00035 0.00283 -2.15675 D6 2.15188 0.00005 0.00308 0.00049 0.00357 2.15545 D7 -0.02891 0.00000 0.00226 0.00039 0.00265 -0.02626 D8 0.96191 -0.00001 0.00181 0.00049 0.00230 0.96421 D9 -1.00980 0.00004 0.00240 0.00064 0.00304 -1.00677 D10 3.09259 -0.00002 0.00158 0.00054 0.00212 3.09471 D11 -2.84204 0.00005 0.00008 0.00012 0.00021 -2.84183 D12 -0.86057 0.00000 -0.00048 -0.00010 -0.00057 -0.86114 D13 1.31689 0.00005 0.00021 0.00008 0.00028 1.31717 D14 -0.71779 0.00004 -0.00005 0.00019 0.00015 -0.71764 D15 1.26367 -0.00001 -0.00061 -0.00002 -0.00063 1.26304 D16 -2.84205 0.00005 0.00008 0.00015 0.00022 -2.84183 D17 1.26369 -0.00001 -0.00061 -0.00004 -0.00065 1.26304 D18 -3.03803 -0.00006 -0.00117 -0.00025 -0.00143 -3.03946 D19 -0.86057 0.00000 -0.00049 -0.00008 -0.00057 -0.86114 D20 3.09264 -0.00002 0.00156 0.00051 0.00207 3.09470 D21 -0.02887 0.00000 0.00224 0.00035 0.00259 -0.02627 D22 0.96195 -0.00001 0.00178 0.00048 0.00226 0.96421 D23 -2.15955 0.00000 0.00246 0.00033 0.00279 -2.15677 D24 -1.00976 0.00004 0.00237 0.00062 0.00299 -1.00677 D25 2.15193 0.00005 0.00305 0.00046 0.00351 2.15544 D26 3.11833 0.00000 -0.00008 -0.00023 -0.00031 3.11802 D27 -0.03974 0.00000 -0.00042 0.00020 -0.00022 -0.03996 D28 -0.00243 0.00001 0.00063 -0.00039 0.00023 -0.00219 D29 3.12269 0.00001 0.00029 0.00004 0.00033 3.12302 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009114 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-3.420010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.212193 -0.002591 -1.004444 2 1 0 -4.728459 -0.577099 -0.219593 3 1 0 -5.731109 -0.571961 -1.771006 4 6 0 -5.163994 1.329134 -1.047011 5 1 0 -5.658431 1.840469 -1.875099 6 6 0 -4.511716 2.255662 -0.049381 7 1 0 -5.283084 2.957057 0.302564 8 1 0 -3.778143 2.886795 -0.573739 9 6 0 -3.848328 1.618345 1.180073 10 1 0 -3.704575 2.403588 1.937408 11 1 0 -4.547923 0.906729 1.644380 12 6 0 -2.516899 0.936158 0.977333 13 1 0 -2.072186 0.542611 1.893310 14 6 0 -1.845978 0.792807 -0.165883 15 1 0 -0.878234 0.299017 -0.192617 16 1 0 -2.235747 1.144721 -1.116823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086301 0.000000 3 H 1.086772 1.847218 0.000000 4 C 1.333277 2.123213 2.111860 0.000000 5 H 2.086633 3.074115 2.415768 1.091633 0.000000 6 C 2.550004 2.846135 3.527941 1.509698 2.195584 7 H 3.236173 3.615317 4.117571 2.117940 2.475858 8 H 3.254314 3.609305 4.148556 2.137961 2.514721 9 C 3.042972 2.748394 4.129307 2.602792 3.558074 10 H 4.088656 3.819095 5.168469 3.491578 4.320865 11 H 2.878261 2.389295 3.905293 2.793126 3.806814 12 C 3.474665 2.934889 4.489870 3.355519 4.338591 13 H 4.307421 3.574059 5.296906 4.338593 5.361576 14 C 3.559108 3.191900 4.419644 3.474660 4.307414 15 H 4.419642 3.948739 5.176902 4.489863 5.296896 16 H 3.191894 3.159636 3.948735 2.934878 3.574047 6 7 8 9 10 6 C 0.000000 7 H 1.100377 0.000000 8 H 1.100641 1.742897 0.000000 9 C 1.535517 2.149580 2.165583 0.000000 10 H 2.149579 2.338960 2.558273 1.100376 0.000000 11 H 2.165584 2.558276 3.071363 1.100641 1.742897 12 C 2.602792 3.491579 2.793125 1.509698 2.117940 13 H 3.558075 4.320867 3.806812 2.195585 2.475858 14 C 3.042971 4.088657 2.878262 2.550004 3.236176 15 H 4.129306 5.168470 3.905294 3.527941 4.117576 16 H 2.748392 3.819095 2.389298 2.846133 3.615319 11 12 13 14 15 11 H 0.000000 12 C 2.137960 0.000000 13 H 2.514721 1.091633 0.000000 14 C 3.254310 1.333277 2.086635 0.000000 15 H 4.148553 2.111861 2.415771 1.086771 0.000000 16 H 3.609299 2.123214 3.074116 1.086301 1.847218 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 -1.685507 -1.008909 0.570863 2 1 0 -0.895265 -1.155506 1.301668 3 1 0 -2.515777 -1.709099 0.609070 4 6 0 -1.642678 -0.037436 -0.341295 5 1 0 -2.463914 0.040138 -1.056288 6 6 0 -0.579515 1.022058 -0.503602 7 1 0 -1.078966 2.001151 -0.451126 8 1 0 -0.174684 0.969054 -1.525714 9 6 0 0.579516 1.022057 0.503602 10 1 0 1.078966 2.001151 0.451127 11 1 0 0.174687 0.969051 1.525714 12 6 0 1.642681 -0.037435 0.341293 13 1 0 2.463919 0.040140 1.056284 14 6 0 1.685504 -1.008913 -0.570862 15 1 0 2.515769 -1.709107 -0.609068 16 1 0 0.895257 -1.155511 -1.301662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2487646 2.5493397 2.1224309 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 222.0944953405 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=19758297. SCF Done: E(RB3LYP) = -234.607875141 A.U. after 12 cycles Convg = 0.5845D-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 -0.000009611 -0.000022157 0.000011880 2 1 0.000001185 0.000000613 0.000000000 3 1 0.000006767 -0.000013925 0.000015022 4 6 -0.000009602 0.000035218 -0.000011334 5 1 -0.000006975 -0.000010285 0.000013129 6 6 0.000021274 -0.000047812 -0.000006652 7 1 -0.000009829 0.000010369 0.000014248 8 1 -0.000014205 0.000009962 0.000002460 9 6 0.000008651 -0.000023131 -0.000046127 10 1 -0.000002351 0.000018738 0.000007661 11 1 0.000005582 0.000010680 0.000012715 12 6 -0.000005150 -0.000000264 0.000037075 13 1 0.000005717 0.000013301 -0.000011324 14 6 0.000013301 0.000011792 -0.000019413 15 1 -0.000003619 0.000007478 -0.000019682 16 1 -0.000001136 -0.000000577 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047812 RMS 0.000016346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020401 RMS 0.000008657 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 4 3 5 6 7 8 9 10 11 DE= -1.51D-07 DEPred=-3.42D-07 R= 4.41D-01 Trust test= 4.41D-01 RLast= 9.93D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00188 0.00237 0.00740 0.01258 0.01767 Eigenvalues --- 0.02681 0.02682 0.02713 0.03371 0.03572 Eigenvalues --- 0.04231 0.04831 0.05154 0.10063 0.10276 Eigenvalues --- 0.13322 0.14356 0.15061 0.15823 0.15998 Eigenvalues --- 0.15999 0.16000 0.16014 0.20832 0.21968 Eigenvalues --- 0.22001 0.23707 0.28518 0.28918 0.34947 Eigenvalues --- 0.36427 0.36915 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37291 0.37700 0.38371 Eigenvalues --- 0.53930 0.56313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25313045D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20852 -0.24002 0.00506 0.02466 0.00179 Iteration 1 RMS(Cart)= 0.00017098 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05281 -0.00001 -0.00002 0.00001 -0.00002 2.05279 R2 2.05370 0.00000 -0.00003 0.00002 -0.00001 2.05369 R3 2.51953 0.00002 -0.00002 0.00006 0.00004 2.51957 R4 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06286 R5 2.85292 -0.00001 -0.00007 0.00004 -0.00003 2.85288 R6 2.07941 0.00002 0.00006 0.00001 0.00007 2.07948 R7 2.07991 0.00000 -0.00003 0.00002 -0.00001 2.07990 R8 2.90171 -0.00001 -0.00003 -0.00003 -0.00005 2.90165 R9 2.07941 0.00002 0.00006 0.00001 0.00007 2.07948 R10 2.07991 0.00000 -0.00003 0.00002 -0.00001 2.07990 R11 2.85291 -0.00001 -0.00008 0.00004 -0.00003 2.85288 R12 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06286 R13 2.51953 0.00002 -0.00002 0.00006 0.00004 2.51957 R14 2.05370 0.00000 -0.00003 0.00002 -0.00001 2.05369 R15 2.05281 -0.00001 -0.00003 0.00001 -0.00002 2.05279 A1 2.03216 -0.00001 -0.00005 -0.00001 -0.00006 2.03210 A2 2.13556 -0.00001 -0.00002 -0.00003 -0.00005 2.13551 A3 2.11536 0.00001 0.00007 0.00004 0.00011 2.11546 A4 2.06657 0.00001 0.00002 0.00004 0.00006 2.06663 A5 2.22374 -0.00002 -0.00005 -0.00006 -0.00011 2.22363 A6 1.99270 0.00001 0.00004 0.00001 0.00005 1.99275 A7 1.87515 0.00000 -0.00001 0.00001 0.00000 1.87515 A8 1.90188 0.00000 0.00004 0.00005 0.00009 1.90196 A9 2.04996 0.00002 0.00010 0.00003 0.00013 2.05009 A10 1.82770 0.00000 -0.00016 0.00002 -0.00014 1.82756 A11 1.88738 -0.00001 -0.00009 -0.00008 -0.00017 1.88722 A12 1.90870 0.00000 0.00008 -0.00003 0.00005 1.90875 A13 1.88738 -0.00001 -0.00008 -0.00008 -0.00016 1.88722 A14 1.90870 0.00000 0.00008 -0.00003 0.00005 1.90875 A15 2.04996 0.00002 0.00010 0.00003 0.00013 2.05009 A16 1.82770 0.00000 -0.00016 0.00002 -0.00014 1.82756 A17 1.87515 0.00000 -0.00001 0.00001 0.00000 1.87515 A18 1.90188 0.00000 0.00004 0.00005 0.00009 1.90196 A19 1.99270 0.00001 0.00003 0.00001 0.00005 1.99275 A20 2.22374 -0.00002 -0.00005 -0.00005 -0.00011 2.22363 A21 2.06657 0.00001 0.00002 0.00004 0.00006 2.06663 A22 2.11536 0.00001 0.00007 0.00004 0.00011 2.11546 A23 2.13556 -0.00001 -0.00001 -0.00004 -0.00005 2.13551 A24 2.03216 -0.00001 -0.00005 0.00000 -0.00006 2.03210 D1 3.12302 0.00000 0.00005 -0.00003 0.00002 3.12304 D2 -0.03996 0.00000 0.00001 -0.00011 -0.00010 -0.04006 D3 -0.00219 0.00000 0.00006 0.00012 0.00017 -0.00202 D4 3.11801 0.00000 0.00002 0.00004 0.00005 3.11806 D5 -2.15675 0.00000 0.00019 0.00014 0.00033 -2.15643 D6 2.15545 0.00001 0.00036 0.00008 0.00045 2.15590 D7 -0.02626 0.00000 0.00014 0.00006 0.00020 -0.02606 D8 0.96421 0.00000 0.00015 0.00006 0.00021 0.96443 D9 -1.00677 0.00000 0.00032 0.00001 0.00033 -1.00644 D10 3.09471 -0.00001 0.00010 -0.00002 0.00008 3.09479 D11 -2.84183 0.00001 0.00005 -0.00008 -0.00004 -2.84186 D12 -0.86114 0.00000 -0.00014 -0.00012 -0.00026 -0.86140 D13 1.31717 0.00001 0.00006 -0.00005 0.00001 1.31718 D14 -0.71764 0.00001 0.00004 -0.00012 -0.00008 -0.71772 D15 1.26304 0.00000 -0.00015 -0.00015 -0.00030 1.26274 D16 -2.84183 0.00001 0.00005 -0.00009 -0.00004 -2.84186 D17 1.26304 0.00000 -0.00016 -0.00015 -0.00030 1.26274 D18 -3.03946 -0.00001 -0.00035 -0.00018 -0.00052 -3.03998 D19 -0.86114 0.00000 -0.00014 -0.00012 -0.00026 -0.86140 D20 3.09470 -0.00001 0.00009 0.00000 0.00009 3.09479 D21 -0.02627 0.00000 0.00013 0.00008 0.00021 -0.02606 D22 0.96421 0.00000 0.00014 0.00007 0.00022 0.96443 D23 -2.15677 0.00000 0.00018 0.00016 0.00034 -2.15642 D24 -1.00677 0.00000 0.00031 0.00002 0.00033 -1.00644 D25 2.15544 0.00001 0.00035 0.00011 0.00046 2.15590 D26 3.11802 0.00000 0.00001 0.00002 0.00004 3.11806 D27 -0.03996 0.00000 0.00000 -0.00011 -0.00011 -0.04006 D28 -0.00219 0.00000 0.00006 0.00012 0.00017 -0.00202 D29 3.12302 0.00000 0.00004 -0.00001 0.00003 3.12304 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.012605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3333 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0916 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1004 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5355 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1004 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1006 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5097 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.434 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3588 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.201 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.4058 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.4108 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1734 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.438 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.9695 -DE/DX = 0.0 ! ! A9 A(4,6,9) 117.4541 -DE/DX = 0.0 ! ! A10 A(7,6,8) 104.7193 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.139 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3602 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1389 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3603 -DE/DX = 0.0 ! ! A15 A(6,9,12) 117.4541 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.7193 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.438 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.9695 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1735 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.4107 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.4058 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.2011 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.3587 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.434 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.9359 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.2898 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1257 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6486 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -123.5729 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 123.4982 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5047 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.2453 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.6835 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.3136 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -162.8247 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -49.3398 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.4685 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -41.118 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 72.3669 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -162.8247 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 72.3669 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -174.1481 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -49.3398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.3134 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5053 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.2452 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -123.5735 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6836 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 123.4977 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6491 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.2894 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1256 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.9358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.212193 -0.002591 -1.004444 2 1 0 -4.728459 -0.577099 -0.219593 3 1 0 -5.731109 -0.571961 -1.771006 4 6 0 -5.163994 1.329134 -1.047011 5 1 0 -5.658431 1.840469 -1.875099 6 6 0 -4.511716 2.255662 -0.049381 7 1 0 -5.283084 2.957057 0.302564 8 1 0 -3.778143 2.886795 -0.573739 9 6 0 -3.848328 1.618345 1.180073 10 1 0 -3.704575 2.403588 1.937408 11 1 0 -4.547923 0.906729 1.644380 12 6 0 -2.516899 0.936158 0.977333 13 1 0 -2.072186 0.542611 1.893310 14 6 0 -1.845978 0.792807 -0.165883 15 1 0 -0.878234 0.299017 -0.192617 16 1 0 -2.235747 1.144721 -1.116823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086301 0.000000 3 H 1.086772 1.847218 0.000000 4 C 1.333277 2.123213 2.111860 0.000000 5 H 2.086633 3.074115 2.415768 1.091633 0.000000 6 C 2.550004 2.846135 3.527941 1.509698 2.195584 7 H 3.236173 3.615317 4.117571 2.117940 2.475858 8 H 3.254314 3.609305 4.148556 2.137961 2.514721 9 C 3.042972 2.748394 4.129307 2.602792 3.558074 10 H 4.088656 3.819095 5.168469 3.491578 4.320865 11 H 2.878261 2.389295 3.905293 2.793126 3.806814 12 C 3.474665 2.934889 4.489870 3.355519 4.338591 13 H 4.307421 3.574059 5.296906 4.338593 5.361576 14 C 3.559108 3.191900 4.419644 3.474660 4.307414 15 H 4.419642 3.948739 5.176902 4.489863 5.296896 16 H 3.191894 3.159636 3.948735 2.934878 3.574047 6 7 8 9 10 6 C 0.000000 7 H 1.100377 0.000000 8 H 1.100641 1.742897 0.000000 9 C 1.535517 2.149580 2.165583 0.000000 10 H 2.149579 2.338960 2.558273 1.100376 0.000000 11 H 2.165584 2.558276 3.071363 1.100641 1.742897 12 C 2.602792 3.491579 2.793125 1.509698 2.117940 13 H 3.558075 4.320867 3.806812 2.195585 2.475858 14 C 3.042971 4.088657 2.878262 2.550004 3.236176 15 H 4.129306 5.168470 3.905294 3.527941 4.117576 16 H 2.748392 3.819095 2.389298 2.846133 3.615319 11 12 13 14 15 11 H 0.000000 12 C 2.137960 0.000000 13 H 2.514721 1.091633 0.000000 14 C 3.254310 1.333277 2.086635 0.000000 15 H 4.148553 2.111861 2.415771 1.086771 0.000000 16 H 3.609299 2.123214 3.074116 1.086301 1.847218 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 -1.685507 -1.008909 0.570863 2 1 0 -0.895265 -1.155506 1.301668 3 1 0 -2.515777 -1.709099 0.609070 4 6 0 -1.642678 -0.037436 -0.341295 5 1 0 -2.463914 0.040138 -1.056288 6 6 0 -0.579515 1.022058 -0.503602 7 1 0 -1.078966 2.001151 -0.451126 8 1 0 -0.174684 0.969054 -1.525714 9 6 0 0.579516 1.022057 0.503602 10 1 0 1.078966 2.001151 0.451127 11 1 0 0.174687 0.969051 1.525714 12 6 0 1.642681 -0.037435 0.341293 13 1 0 2.463919 0.040140 1.056284 14 6 0 1.685504 -1.008913 -0.570862 15 1 0 2.515769 -1.709107 -0.609068 16 1 0 0.895257 -1.155511 -1.301662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2487646 2.5493397 2.1224309 ********************************************************************** 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 -- -10.18797 -10.18776 -10.18494 -10.18494 -10.17094 Alpha occ. eigenvalues -- -10.17094 -0.80862 -0.75932 -0.70731 -0.64568 Alpha occ. eigenvalues -- -0.55644 -0.51952 -0.47566 -0.46776 -0.42456 Alpha occ. eigenvalues -- -0.41811 -0.38997 -0.37870 -0.35220 -0.33626 Alpha occ. eigenvalues -- -0.32424 -0.25714 -0.23985 Alpha virt. eigenvalues -- 0.02752 0.03242 0.09557 0.12033 0.13605 Alpha virt. eigenvalues -- 0.14459 0.15850 0.17734 0.18345 0.19808 Alpha virt. eigenvalues -- 0.20046 0.20565 0.22019 0.29603 0.31102 Alpha virt. eigenvalues -- 0.36158 0.40281 0.48213 0.51691 0.53141 Alpha virt. eigenvalues -- 0.55682 0.56393 0.61233 0.61304 0.64548 Alpha virt. eigenvalues -- 0.64564 0.66019 0.67760 0.68819 0.72290 Alpha virt. eigenvalues -- 0.72327 0.78379 0.85265 0.85615 0.86479 Alpha virt. eigenvalues -- 0.87534 0.88774 0.90526 0.91689 0.93757 Alpha virt. eigenvalues -- 0.95894 0.96523 0.98120 1.01836 1.01936 Alpha virt. eigenvalues -- 1.12367 1.13660 1.21910 1.22993 1.37567 Alpha virt. eigenvalues -- 1.42966 1.46990 1.52974 1.54573 1.70045 Alpha virt. eigenvalues -- 1.70616 1.74369 1.77697 1.81478 1.89557 Alpha virt. eigenvalues -- 1.94162 1.96076 1.96853 1.99797 2.11586 Alpha virt. eigenvalues -- 2.13192 2.13441 2.17752 2.26170 2.30783 Alpha virt. eigenvalues -- 2.35162 2.38326 2.42112 2.46617 2.47410 Alpha virt. eigenvalues -- 2.51245 2.57561 2.76800 2.84234 2.88178 Alpha virt. eigenvalues -- 2.94384 4.11401 4.12770 4.20704 4.26034 Alpha virt. eigenvalues -- 4.39725 4.56207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999917 0.366616 0.364861 0.697876 -0.048564 -0.045897 2 H 0.366616 0.563377 -0.043896 -0.030913 0.006096 -0.014571 3 H 0.364861 -0.043896 0.573707 -0.025223 -0.009355 0.005727 4 C 0.697876 -0.030913 -0.025223 4.774291 0.366637 0.390101 5 H -0.048564 0.006096 -0.009355 0.366637 0.615147 -0.053628 6 C -0.045897 -0.014571 0.005727 0.390101 -0.053628 5.036154 7 H 0.000641 0.000110 -0.000165 -0.035919 -0.001576 0.364168 8 H 0.000541 0.000098 -0.000160 -0.038523 -0.000827 0.361745 9 C -0.007068 0.005084 -0.000076 -0.038022 0.004454 0.367217 10 H 0.000205 0.000020 -0.000001 0.004443 -0.000146 -0.032132 11 H 0.004571 0.000539 -0.000096 -0.006316 0.000080 -0.037973 12 C -0.002076 0.002681 0.000055 -0.001482 -0.000038 -0.038022 13 H -0.000049 0.000046 0.000000 -0.000038 0.000003 0.004454 14 C -0.002283 0.002270 0.000043 -0.002076 -0.000049 -0.007068 15 H 0.000043 0.000032 -0.000001 0.000055 0.000000 -0.000076 16 H 0.002270 -0.000128 0.000032 0.002681 0.000046 0.005084 7 8 9 10 11 12 1 C 0.000641 0.000541 -0.007068 0.000205 0.004571 -0.002076 2 H 0.000110 0.000098 0.005084 0.000020 0.000539 0.002681 3 H -0.000165 -0.000160 -0.000076 -0.000001 -0.000096 0.000055 4 C -0.035919 -0.038523 -0.038022 0.004443 -0.006316 -0.001482 5 H -0.001576 -0.000827 0.004454 -0.000146 0.000080 -0.000038 6 C 0.364168 0.361745 0.367217 -0.032132 -0.037973 -0.038022 7 H 0.601935 -0.039368 -0.032132 -0.005718 -0.002224 0.004443 8 H -0.039368 0.601798 -0.037973 -0.002224 0.006194 -0.006316 9 C -0.032132 -0.037973 5.036154 0.364167 0.361745 0.390101 10 H -0.005718 -0.002224 0.364167 0.601935 -0.039368 -0.035919 11 H -0.002224 0.006194 0.361745 -0.039368 0.601798 -0.038523 12 C 0.004443 -0.006316 0.390101 -0.035919 -0.038523 4.774291 13 H -0.000146 0.000080 -0.053628 -0.001576 -0.000827 0.366637 14 C 0.000205 0.004571 -0.045897 0.000641 0.000541 0.697875 15 H -0.000001 -0.000096 0.005727 -0.000165 -0.000160 -0.025224 16 H 0.000020 0.000539 -0.014571 0.000110 0.000098 -0.030913 13 14 15 16 1 C -0.000049 -0.002283 0.000043 0.002270 2 H 0.000046 0.002270 0.000032 -0.000128 3 H 0.000000 0.000043 -0.000001 0.000032 4 C -0.000038 -0.002076 0.000055 0.002681 5 H 0.000003 -0.000049 0.000000 0.000046 6 C 0.004454 -0.007068 -0.000076 0.005084 7 H -0.000146 0.000205 -0.000001 0.000020 8 H 0.000080 0.004571 -0.000096 0.000539 9 C -0.053628 -0.045897 0.005727 -0.014571 10 H -0.001576 0.000641 -0.000165 0.000110 11 H -0.000827 0.000541 -0.000160 0.000098 12 C 0.366637 0.697875 -0.025224 -0.030913 13 H 0.615146 -0.048564 -0.009354 0.006096 14 C -0.048564 4.999917 0.364861 0.366616 15 H -0.009354 0.364861 0.573707 -0.043896 16 H 0.006096 0.366616 -0.043896 0.563377 Mulliken atomic charges: 1 1 C -0.331603 2 H 0.142540 3 H 0.134546 4 C -0.057571 5 H 0.121722 6 C -0.305282 7 H 0.145728 8 H 0.149920 9 C -0.305282 10 H 0.145728 11 H 0.149920 12 C -0.057572 13 H 0.121722 14 C -0.331602 15 H 0.134547 16 H 0.142540 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054516 4 C 0.064150 6 C -0.009634 9 C -0.009634 12 C 0.064150 14 C -0.054516 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 663.4616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5506 Z= 0.0000 Tot= 0.5506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8769 YY= -37.5273 ZZ= -37.6995 XY= 0.0000 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1757 YY= 0.1739 ZZ= 0.0017 XY= 0.0000 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5664 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.9625 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1519 YYZ= 0.0000 XYZ= 2.6579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.5857 YYYY= -246.7671 ZZZZ= -132.3701 XXXY= 0.0001 XXXZ= 15.8962 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 4.2439 ZZZY= 0.0000 XXYY= -119.7799 XXZZ= -112.4749 YYZZ= -64.1366 XXYZ= 0.0000 YYXZ= -3.4019 ZZXY= 0.0000 N-N= 2.220944953405D+02 E-N=-9.862331471394D+02 KE= 2.322129410259D+02 1\1\GINC-CX1-7-36-1\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/B3LYP 6-31G* gauche1\\0,1\C,-5.2121932656,-0.0025910485,-1.004444 1527\H,-4.7284591498,-0.5770987705,-0.2195932231\H,-5.7311091535,-0.57 19611346,-1.7710063349\C,-5.1639938442,1.3291340328,-1.0470111141\H,-5 .6584312573,1.8404689996,-1.8750992905\C,-4.5117160568,2.2556619916,-0 .0493805485\H,-5.2830837756,2.9570574004,0.3025644222\H,-3.7781431756, 2.8867949835,-0.573738771\C,-3.8483284001,1.6183451226,1.1800734279\H, -3.7045750105,2.4035883609,1.9374082831\H,-4.5479230978,0.9067291352,1 .6443795135\C,-2.5168993913,0.9361575008,0.9773331236\H,-2.0721857298, 0.5426114512,1.8933102757\C,-1.8459781549,0.7928072892,-0.1658834215\H ,-0.8782337814,0.2990174354,-0.192616934\H,-2.235747066,1.1447213603,- 1.1168231156\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.6078751\RMSD= 5.845e-09\RMSF=1.635e-05\Dipole=-0.069434,0.1644656,0.1227192\Quadrupo le=-0.9499546,0.0468662,0.9030885,-0.8356906,0.509355,-0.3623422\PG=C0 1 [X(C6H10)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 9 minutes 54.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:14:27 2011.