Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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. 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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: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %mem=500MB %chk=F:\Computational Lab\Mod 3\15hexadiene_react_anti_3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 React_Anti_3 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59504 3.02581 -0.45398 H -0.6199 3.75315 0.3304 C -0.60847 3.42506 -1.74897 H -0.64392 4.46764 -1.98704 H -0.58361 2.69772 -2.53335 C -0.54401 1.52528 -0.11133 H -1.40922 1.2602 0.45967 H 0.33707 1.31964 0.4599 C -0.51583 0.70224 -1.41264 H -1.39691 0.90788 -1.98387 H 0.34938 0.96733 -1.98365 C -0.46479 -0.79829 -1.06999 H -0.43993 -1.52563 -1.85437 C -0.45137 -1.19754 0.22499 H -0.47623 -0.4702 1.00937 H -0.41591 -2.24012 0.46307 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -120.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 120.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 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) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.595044 3.025808 -0.453981 2 1 0 -0.619905 3.753152 0.330399 3 6 0 -0.608466 3.425061 -1.748965 4 1 0 -0.643921 4.467636 -1.987041 5 1 0 -0.583607 2.697717 -2.533346 6 6 0 -0.544011 1.525279 -0.111330 7 1 0 -1.409220 1.260196 0.459674 8 1 0 0.337072 1.319639 0.459901 9 6 0 -0.515826 0.702241 -1.412642 10 1 0 -1.396910 0.907882 -1.983873 11 1 0 0.349382 0.967325 -1.983646 12 6 0 -0.464794 -0.798287 -1.069991 13 1 0 -0.439933 -1.525631 -1.854372 14 6 0 -0.451371 -1.197540 0.224993 15 1 0 -0.476229 -0.470196 1.009373 16 1 0 -0.415914 -2.240115 0.463069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.618121 3.194673 4.106065 3.421443 8 H 2.148263 2.618121 3.194673 4.106064 3.421443 9 C 2.514809 3.515264 2.745076 3.811107 2.289649 10 H 2.732978 3.749020 2.648210 3.638523 2.041296 11 H 2.732978 3.749020 2.648210 3.638522 2.041297 12 C 3.875582 4.764530 4.279990 5.348178 3.791776 13 H 4.764530 5.715869 4.954681 5.998205 4.279990 14 C 4.279990 4.954681 5.028880 6.084767 4.774824 15 H 3.791776 4.279990 4.774824 5.778305 4.753742 16 H 5.348178 5.998205 6.084767 7.144855 5.778305 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 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.515264 3.749020 3.749020 2.272510 2.618121 14 C 2.745076 2.648210 2.648210 2.509019 3.194673 15 H 2.289649 2.041298 2.041295 2.691159 3.421444 16 H 3.811107 3.638522 3.638523 3.490808 4.106064 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.618121 1.070000 0.000000 14 C 3.194673 1.355200 2.105120 0.000000 15 H 3.421442 2.105120 3.052261 1.070000 0.000000 16 H 4.106065 2.105120 2.425200 1.070000 1.853294 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 1.815109 -0.678538 0.000000 2 1 0 2.374255 -1.590818 0.000000 3 6 0 2.461659 0.512487 0.000000 4 1 0 3.531290 0.540582 -0.000003 5 1 0 1.902513 1.424767 0.000000 6 6 0 0.275640 -0.718973 0.000000 7 1 0 -0.067660 -1.232567 0.873652 8 1 0 -0.067660 -1.232567 -0.873651 9 6 0 -0.275640 0.718973 0.000000 10 1 0 0.067660 1.232567 0.873651 11 1 0 0.067660 1.232567 -0.873651 12 6 0 -1.815109 0.678538 0.000000 13 1 0 -2.374255 1.590818 0.000000 14 6 0 -2.461659 -0.512487 0.000000 15 1 0 -1.902512 -1.424767 -0.000002 16 1 0 -3.531290 -0.540582 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3721196 1.8496109 1.6002823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8306126318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.672173062 A.U. after 11 cycles Convg = 0.7414D-08 -V/T = 2.0022 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17816 -11.17811 -11.16640 -11.16617 -11.15815 Alpha occ. eigenvalues -- -11.15811 -1.10302 -1.03842 -0.95584 -0.88785 Alpha occ. eigenvalues -- -0.77137 -0.72341 -0.66933 -0.63710 -0.62018 Alpha occ. eigenvalues -- -0.57221 -0.56710 -0.51924 -0.49224 -0.48474 Alpha occ. eigenvalues -- -0.46276 -0.36401 -0.34631 Alpha virt. eigenvalues -- 0.17961 0.19198 0.29035 0.29243 0.31552 Alpha virt. eigenvalues -- 0.32133 0.34264 0.35026 0.36946 0.38406 Alpha virt. eigenvalues -- 0.38799 0.39761 0.40588 0.51682 0.52662 Alpha virt. eigenvalues -- 0.57505 0.60623 0.90210 0.92925 0.93928 Alpha virt. eigenvalues -- 0.96615 0.98873 1.00348 1.06900 1.07463 Alpha virt. eigenvalues -- 1.08325 1.09226 1.10541 1.11894 1.12956 Alpha virt. eigenvalues -- 1.20496 1.24364 1.28019 1.32310 1.34553 Alpha virt. eigenvalues -- 1.37721 1.39343 1.40787 1.43609 1.46451 Alpha virt. eigenvalues -- 1.47133 1.53026 1.59954 1.63424 1.71943 Alpha virt. eigenvalues -- 1.75818 1.78508 2.01981 2.02080 2.20041 Alpha virt. eigenvalues -- 2.74643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246505 0.401902 0.538526 -0.049160 -0.052795 0.283631 2 H 0.401902 0.446400 -0.040039 -0.001507 0.001822 -0.032329 3 C 0.538526 -0.040039 5.245182 0.394161 0.403045 -0.080403 4 H -0.049160 -0.001507 0.394161 0.460370 -0.019098 0.002705 5 H -0.052795 0.001822 0.403045 -0.019098 0.459957 -0.003129 6 C 0.283631 -0.032329 -0.080403 0.002705 -0.003129 5.455969 7 H -0.043777 -0.000469 0.001147 -0.000051 0.000089 0.384013 8 H -0.043777 -0.000469 0.001147 -0.000051 0.000089 0.384013 9 C -0.075080 0.002076 -0.021612 0.000239 -0.002932 0.259059 10 H 0.000532 -0.000014 -0.001699 0.000008 -0.001100 -0.043946 11 H 0.000532 -0.000014 -0.001699 0.000008 -0.001100 -0.043946 12 C 0.003788 -0.000034 0.000436 -0.000002 0.000346 -0.075080 13 H -0.000034 0.000000 0.000004 0.000000 0.000005 0.002076 14 C 0.000436 0.000004 -0.000045 0.000000 -0.000012 -0.021612 15 H 0.000346 0.000005 -0.000012 0.000000 0.000000 -0.002932 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000239 7 8 9 10 11 12 1 C -0.043777 -0.043777 -0.075080 0.000532 0.000532 0.003788 2 H -0.000469 -0.000469 0.002076 -0.000014 -0.000014 -0.000034 3 C 0.001147 0.001147 -0.021612 -0.001699 -0.001699 0.000436 4 H -0.000051 -0.000051 0.000239 0.000008 0.000008 -0.000002 5 H 0.000089 0.000089 -0.002932 -0.001100 -0.001100 0.000346 6 C 0.384013 0.384013 0.259059 -0.043946 -0.043946 -0.075080 7 H 0.499330 -0.028435 -0.043946 -0.003118 0.003403 0.000532 8 H -0.028435 0.499330 -0.043946 0.003403 -0.003118 0.000532 9 C -0.043946 -0.043946 5.455969 0.384014 0.384013 0.283631 10 H -0.003118 0.003403 0.384014 0.499330 -0.028435 -0.043777 11 H 0.003403 -0.003118 0.384013 -0.028435 0.499330 -0.043777 12 C 0.000532 0.000532 0.283631 -0.043777 -0.043777 5.246505 13 H -0.000014 -0.000014 -0.032329 -0.000469 -0.000469 0.401902 14 C -0.001699 -0.001699 -0.080403 0.001147 0.001147 0.538526 15 H -0.001100 -0.001100 -0.003129 0.000089 0.000089 -0.052795 16 H 0.000008 0.000008 0.002705 -0.000051 -0.000051 -0.049160 13 14 15 16 1 C -0.000034 0.000436 0.000346 -0.000002 2 H 0.000000 0.000004 0.000005 0.000000 3 C 0.000004 -0.000045 -0.000012 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000005 -0.000012 0.000000 0.000000 6 C 0.002076 -0.021612 -0.002932 0.000239 7 H -0.000014 -0.001699 -0.001100 0.000008 8 H -0.000014 -0.001699 -0.001100 0.000008 9 C -0.032329 -0.080403 -0.003129 0.002705 10 H -0.000469 0.001147 0.000089 -0.000051 11 H -0.000469 0.001147 0.000089 -0.000051 12 C 0.401902 0.538526 -0.052795 -0.049160 13 H 0.446400 -0.040039 0.001822 -0.001507 14 C -0.040039 5.245182 0.403045 0.394161 15 H 0.001822 0.403045 0.459957 -0.019098 16 H -0.001507 0.394161 -0.019098 0.460370 Mulliken atomic charges: 1 1 C -0.211571 2 H 0.222665 3 C -0.438137 4 H 0.212380 5 H 0.214815 6 C -0.468328 7 H 0.234089 8 H 0.234089 9 C -0.468328 10 H 0.234089 11 H 0.234089 12 C -0.211571 13 H 0.222665 14 C -0.438137 15 H 0.214815 16 H 0.212380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011094 3 C -0.010943 6 C -0.000151 9 C -0.000151 12 C 0.011094 14 C -0.010943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5781 YY= -35.9279 ZZ= -42.4650 XY= -0.6480 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4122 YY= 3.0624 ZZ= -3.4747 XY= -0.6480 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -764.3191 YYYY= -175.4966 ZZZZ= -56.5635 XXXY= -4.2173 XXXZ= -0.0001 YYYX= -6.0135 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -156.7328 XXZZ= -169.7869 YYZZ= -39.5829 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1365 N-N= 2.198306126318D+02 E-N=-9.777378444095D+02 KE= 2.311727340568D+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 0.000130118 -0.003629659 -0.050880963 2 1 0.000023285 -0.000698969 0.004275232 3 6 0.000144162 -0.004421669 0.050699338 4 1 -0.000032727 0.000975162 -0.004745617 5 1 -0.000376410 0.011072303 -0.003883706 6 6 -0.001082828 0.031892968 -0.023658981 7 1 -0.006902685 -0.000574777 0.006306418 8 1 0.006924333 -0.000104125 0.006308292 9 6 0.001082631 -0.031892975 0.023658985 10 1 -0.006924255 0.000104125 -0.006308247 11 1 0.006902768 0.000574782 -0.006306466 12 6 -0.000130188 0.003629653 0.050880969 13 1 -0.000023301 0.000698968 -0.004275232 14 6 -0.000143718 0.004421702 -0.050699350 15 1 0.000376253 -0.011072313 0.003883706 16 1 0.000032562 -0.000975176 0.004745620 ------------------------------------------------------------------- Cartesian Forces: Max 0.050880969 RMS 0.017230909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044490984 RMS 0.014549053 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 0.01215 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=-4.89048640D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17387428 RMS(Int)= 0.00549692 Iteration 2 RMS(Cart)= 0.00724896 RMS(Int)= 0.00038998 Iteration 3 RMS(Cart)= 0.00003078 RMS(Int)= 0.00038987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R2 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R3 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R4 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 R5 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R6 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R7 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R8 2.91018 0.00530 0.00000 0.01164 0.01164 2.92182 R9 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R10 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R11 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R12 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R13 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R14 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R15 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 A1 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A2 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A3 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A4 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A5 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A6 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 A7 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A8 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A9 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A10 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A11 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A12 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A13 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A14 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A15 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A16 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A17 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A18 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A19 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A20 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A21 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A22 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A23 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A24 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D6 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -2.09439 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D9 2.09440 0.00520 0.00000 0.02706 0.02635 2.12074 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D12 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 0.00575 0.00000 0.03376 0.03400 1.08120 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00575 0.00000 -0.03376 -0.03400 -1.08120 D19 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D23 -2.09440 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D24 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D25 2.09440 0.00520 0.00000 0.02706 0.02635 2.12074 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044491 0.000450 NO RMS Force 0.014549 0.000300 NO Maximum Displacement 0.584677 0.001800 NO RMS Displacement 0.173351 0.001200 NO Predicted change in Energy=-2.512018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597936 3.111180 -0.559464 2 1 0 -0.621620 3.803842 0.258954 3 6 0 -0.615110 3.620392 -1.788169 4 1 0 -0.651267 4.683141 -1.922773 5 1 0 -0.594122 3.007115 -2.659446 6 6 0 -0.547087 1.615885 -0.174425 7 1 0 -1.417777 1.407489 0.426712 8 1 0 0.335603 1.467173 0.426940 9 6 0 -0.512750 0.611635 -1.349547 10 1 0 -1.395440 0.760348 -1.950912 11 1 0 0.357940 0.820032 -1.950684 12 6 0 -0.461901 -0.883659 -0.964508 13 1 0 -0.438217 -1.576321 -1.782926 14 6 0 -0.444727 -1.392871 0.264197 15 1 0 -0.465715 -0.779594 1.135474 16 1 0 -0.408570 -2.455620 0.398801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072450 0.000000 3 C 1.330154 2.055337 0.000000 4 H 2.081471 2.352441 1.071850 0.000000 5 H 2.102563 3.025324 1.065679 1.831670 0.000000 6 C 1.544910 2.231709 2.574265 3.532086 2.848343 7 H 2.132427 2.530715 3.232169 4.103355 3.572336 8 H 2.132427 2.530715 3.232169 4.103354 3.572336 9 C 2.622825 3.576214 3.042282 4.113992 2.731443 10 H 2.845795 3.839943 2.969049 3.992855 2.488392 11 H 2.845795 3.839943 2.969049 3.992855 2.488392 12 C 4.017624 4.847168 4.581306 5.651849 4.245988 13 H 4.847168 5.757522 5.199725 6.264648 4.669098 14 C 4.581306 5.199725 5.419782 6.460915 5.284873 15 H 4.245988 4.669098 5.284873 6.263288 5.362562 16 H 5.651849 6.264648 6.460915 7.510694 6.263288 6 7 8 9 10 6 C 0.000000 7 H 1.078377 0.000000 8 H 1.078377 1.754396 0.000000 9 C 1.546159 2.146521 2.146521 0.000000 10 H 2.146521 2.464221 3.024945 1.078377 0.000000 11 H 2.146521 3.024945 2.464221 1.078377 1.754396 12 C 2.622825 2.845795 2.845796 1.544910 2.132427 13 H 3.576214 3.839943 3.839943 2.231709 2.530715 14 C 3.042282 2.969049 2.969049 2.574265 3.232169 15 H 2.731443 2.488392 2.488391 2.848343 3.572336 16 H 4.113992 3.992855 3.992855 3.532086 4.103354 11 12 13 14 15 11 H 0.000000 12 C 2.132427 0.000000 13 H 2.530715 1.072450 0.000000 14 C 3.232169 1.330154 2.055337 0.000000 15 H 3.572336 2.102563 3.025324 1.065679 0.000000 16 H 4.103355 2.081471 2.352441 1.071850 1.831670 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 -1.912958 0.613122 0.000000 2 1 0 -2.420969 1.557618 0.000000 3 6 0 -2.666500 -0.483000 0.000000 4 1 0 -3.734636 -0.393858 -0.000001 5 1 0 -2.247164 -1.462710 0.000000 6 6 0 -0.369457 0.679083 0.000000 7 1 0 -0.069843 1.230129 0.877198 8 1 0 -0.069843 1.230130 -0.877198 9 6 0 0.369457 -0.679083 0.000000 10 1 0 0.069843 -1.230130 0.877198 11 1 0 0.069843 -1.230129 -0.877198 12 6 0 1.912958 -0.613122 0.000000 13 1 0 2.420969 -1.557618 0.000000 14 6 0 2.666500 0.483000 0.000000 15 1 0 2.247164 1.462710 -0.000001 16 1 0 3.734636 0.393858 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3832479 1.6044588 1.4309517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6496726687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.686062414 A.U. after 12 cycles Convg = 0.5528D-08 -V/T = 2.0024 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 0.000272157 -0.007915572 -0.021225324 2 1 0.000081669 -0.002419134 0.005525458 3 6 0.000265706 -0.007889274 0.022717973 4 1 -0.000017595 0.000527231 -0.003314536 5 1 0.000039422 -0.001137657 -0.005352394 6 6 -0.000279855 0.008247644 -0.007710610 7 1 -0.002175106 -0.001313224 0.006019244 8 1 0.002257874 -0.001162348 0.006019846 9 6 0.000279795 -0.008247647 0.007710611 10 1 -0.002257847 0.001162342 -0.006019831 11 1 0.002175134 0.001313232 -0.006019260 12 6 -0.000272223 0.007915569 0.021225325 13 1 -0.000081667 0.002419134 -0.005525458 14 6 -0.000265491 0.007889288 -0.022717977 15 1 -0.000039492 0.001137653 0.005352395 16 1 0.000017518 -0.000527237 0.003314537 ------------------------------------------------------------------- Cartesian Forces: Max 0.022717977 RMS 0.007588891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017839709 RMS 0.005456537 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= -1.39D-02 DEPred=-2.51D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4465D-01 Trust test= 5.53D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556893 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03670 Eigenvalues --- 0.03670 0.05255 0.05334 0.09707 0.09720 Eigenvalues --- 0.13088 0.13088 0.15427 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21477 0.22000 Eigenvalues --- 0.22107 0.26128 0.28512 0.28519 0.36460 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48607 Eigenvalues --- 0.50906 0.53930 RFO step: Lambda=-5.44932486D-03 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.09826. Iteration 1 RMS(Cart)= 0.04144909 RMS(Int)= 0.00022060 Iteration 2 RMS(Cart)= 0.00016989 RMS(Int)= 0.00007105 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R2 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R3 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R4 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 R5 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R6 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R7 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R8 2.92182 -0.00646 -0.00114 -0.01694 -0.01808 2.90373 R9 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R10 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R11 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R12 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R13 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R14 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R15 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 A1 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A2 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A3 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A4 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A5 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A6 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 A7 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A8 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A9 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A10 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A11 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A12 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A13 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A14 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A15 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A16 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A17 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A18 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A19 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A20 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A21 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A22 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A23 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A24 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D6 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D9 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D12 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08120 -0.00035 -0.00334 0.01040 0.00690 1.08810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08120 0.00035 0.00334 -0.01040 -0.00690 -1.08810 D19 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D23 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D24 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D25 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017840 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.122760 0.001800 NO RMS Displacement 0.041450 0.001200 NO Predicted change in Energy=-3.039309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596376 3.065383 -0.562923 2 1 0 -0.619411 3.738880 0.276184 3 6 0 -0.613308 3.567395 -1.774412 4 1 0 -0.649440 4.629460 -1.925384 5 1 0 -0.592491 2.959201 -2.656063 6 6 0 -0.546609 1.601825 -0.168866 7 1 0 -1.416961 1.391972 0.446832 8 1 0 0.335839 1.451636 0.447060 9 6 0 -0.513228 0.625695 -1.355106 10 1 0 -1.395676 0.775884 -1.971032 11 1 0 0.357124 0.835549 -1.970804 12 6 0 -0.463460 -0.837862 -0.961049 13 1 0 -0.440426 -1.511360 -1.800156 14 6 0 -0.446529 -1.339874 0.250440 15 1 0 -0.467347 -0.731681 1.132091 16 1 0 -0.410397 -2.401939 0.401412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076211 0.000000 3 C 1.311491 2.057763 0.000000 4 H 2.074959 2.375066 1.073350 0.000000 5 H 2.095835 3.034254 1.071281 1.823979 0.000000 6 C 1.516495 2.184119 2.538836 3.501785 2.833853 7 H 2.119733 2.484589 3.211269 4.086297 3.572663 8 H 2.119733 2.484589 3.211269 4.086297 3.572663 9 C 2.566426 3.516291 2.973118 4.046468 2.672830 10 H 2.804185 3.798936 2.905734 3.925430 2.425128 11 H 2.804185 3.798936 2.905734 3.925429 2.425128 12 C 3.925747 4.743589 4.482220 5.554830 4.160217 13 H 4.743589 5.648738 5.081761 6.145651 4.554296 14 C 4.482220 5.081761 5.311226 6.356755 5.191446 15 H 4.160217 4.554296 5.191446 6.174394 5.290405 16 H 5.554830 6.145651 6.356755 7.410243 6.174394 6 7 8 9 10 6 C 0.000000 7 H 1.086570 0.000000 8 H 1.086570 1.753814 0.000000 9 C 1.536590 2.156593 2.156593 0.000000 10 H 2.156593 2.495212 3.049910 1.086570 0.000000 11 H 2.156593 3.049910 2.495212 1.086570 1.753814 12 C 2.566426 2.804185 2.804185 1.516495 2.119733 13 H 3.516291 3.798936 3.798936 2.184119 2.484589 14 C 2.973118 2.905734 2.905734 2.538836 3.211269 15 H 2.672830 2.425128 2.425128 2.833853 3.572662 16 H 4.046468 3.925429 3.925430 3.501785 4.086297 11 12 13 14 15 11 H 0.000000 12 C 2.119733 0.000000 13 H 2.484589 1.076211 0.000000 14 C 3.211269 1.311491 2.057763 0.000000 15 H 3.572663 2.095835 3.034254 1.071281 0.000000 16 H 4.086297 2.074959 2.375066 1.073350 1.823979 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 1.866489 0.607527 0.000000 2 1 0 2.347686 1.570170 0.000000 3 6 0 2.613631 -0.470336 0.000000 4 1 0 3.684203 -0.393159 0.000000 5 1 0 2.205296 -1.460742 0.000000 6 6 0 0.351873 0.682981 0.000000 7 1 0 0.045593 1.246773 -0.876907 8 1 0 0.045593 1.246773 0.876907 9 6 0 -0.351873 -0.682981 0.000000 10 1 0 -0.045593 -1.246773 -0.876907 11 1 0 -0.045593 -1.246773 0.876907 12 6 0 -1.866489 -0.607527 0.000000 13 1 0 -2.347686 -1.570170 0.000000 14 6 0 -2.613631 0.470336 0.000000 15 1 0 -2.205296 1.460742 0.000000 16 1 0 -3.684203 0.393159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4083209 1.6738882 1.4863280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2401878887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.688876804 A.U. after 12 cycles Convg = 0.5913D-08 -V/T = 2.0016 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 0.000106876 -0.003168340 0.007435030 2 1 -0.000021067 0.000617453 0.000391057 3 6 -0.000081163 0.002398818 -0.004090664 4 1 0.000004428 -0.000124212 -0.001417835 5 1 -0.000004127 0.000126118 -0.001184507 6 6 -0.000094851 0.002803375 -0.004166104 7 1 0.001014982 -0.000968238 0.000701713 8 1 -0.000946987 -0.001035042 0.000701456 9 6 0.000094885 -0.002803374 0.004166104 10 1 0.000946980 0.001035036 -0.000701462 11 1 -0.001014991 0.000968243 -0.000701707 12 6 -0.000106887 0.003168341 -0.007435032 13 1 0.000021076 -0.000617453 -0.000391057 14 6 0.000081091 -0.002398821 0.004090665 15 1 0.000004153 -0.000126117 0.001184508 16 1 -0.000004397 0.000124214 0.001417835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435032 RMS 0.002254142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007102655 RMS 0.001379484 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 1 2 3 DE= -2.81D-03 DEPred=-3.04D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3404D-01 Trust test= 9.26D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556891 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03780 Eigenvalues --- 0.03780 0.05173 0.05226 0.09528 0.09661 Eigenvalues --- 0.12950 0.12950 0.14967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16308 0.22000 0.22016 Eigenvalues --- 0.22796 0.26548 0.28519 0.28556 0.36444 Eigenvalues --- 0.36925 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.44371 Eigenvalues --- 0.53930 0.61842 RFO step: Lambda=-3.62948743D-04 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.05677. Iteration 1 RMS(Cart)= 0.00646638 RMS(Int)= 0.00003638 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R2 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R3 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R4 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 R5 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R6 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R7 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R8 2.90373 -0.00084 0.00103 -0.00438 -0.00336 2.90038 R9 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R10 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R11 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R12 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R13 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R14 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R15 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 A1 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A2 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A3 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A4 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A5 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A6 2.03382 -0.00149 0.00140 -0.01144 -0.01003 2.02378 A7 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A8 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A9 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A10 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A11 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A12 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A13 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A14 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A15 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A16 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A17 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A18 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A19 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A20 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A21 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A22 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A23 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A24 2.03382 -0.00149 0.00140 -0.01144 -0.01004 2.02378 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D6 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D9 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D12 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.08810 0.00129 -0.00039 0.02279 0.02238 1.11048 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08810 -0.00129 0.00039 -0.02279 -0.02238 -1.11048 D19 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D23 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D24 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D25 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.021709 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-1.907488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596391 3.065799 -0.558318 2 1 0 -0.619404 3.738648 0.282669 3 6 0 -0.613348 3.568583 -1.775552 4 1 0 -0.649433 4.629296 -1.936872 5 1 0 -0.592514 2.959886 -2.658525 6 6 0 -0.546631 1.602475 -0.170554 7 1 0 -1.411530 1.384521 0.450107 8 1 0 0.330926 1.443833 0.450333 9 6 0 -0.513206 0.625046 -1.353418 10 1 0 -1.390763 0.783688 -1.974305 11 1 0 0.351692 0.843000 -1.974079 12 6 0 -0.463446 -0.838278 -0.965654 13 1 0 -0.440433 -1.511127 -1.806641 14 6 0 -0.446489 -1.341062 0.251580 15 1 0 -0.467323 -0.732366 1.134553 16 1 0 -0.410404 -2.401776 0.412900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077272 0.000000 3 C 1.317094 2.065243 0.000000 4 H 2.085126 2.391760 1.073517 0.000000 5 H 2.102880 3.042666 1.072654 1.819602 0.000000 6 C 1.514646 2.184935 2.538907 3.506008 2.834549 7 H 2.123221 2.489461 3.218816 4.099638 3.579966 8 H 2.123221 2.489461 3.218816 4.099638 3.579966 9 C 2.568342 3.518889 2.975338 4.048827 2.676019 10 H 2.800728 3.797462 2.898192 3.916590 2.416857 11 H 2.800728 3.797462 2.898192 3.916590 2.416857 12 C 3.927520 4.746671 4.483172 5.556278 4.160351 13 H 4.746671 5.653087 5.082747 6.145360 4.553987 14 C 4.483172 5.082747 5.314294 6.362051 5.195016 15 H 4.160351 4.553987 5.195016 6.181766 5.294888 16 H 5.556278 6.145360 6.362051 7.417179 6.181766 6 7 8 9 10 6 C 0.000000 7 H 1.086634 0.000000 8 H 1.086634 1.743465 0.000000 9 C 1.534813 2.153251 2.153251 0.000000 10 H 2.153251 2.497840 3.046125 1.086634 0.000000 11 H 2.153251 3.046125 2.497840 1.086634 1.743465 12 C 2.568342 2.800728 2.800728 1.514646 2.123221 13 H 3.518889 3.797462 3.797462 2.184935 2.489461 14 C 2.975338 2.898192 2.898192 2.538907 3.218816 15 H 2.676019 2.416857 2.416857 2.834549 3.579966 16 H 4.048827 3.916590 3.916590 3.506008 4.099638 11 12 13 14 15 11 H 0.000000 12 C 2.123221 0.000000 13 H 2.489461 1.077272 0.000000 14 C 3.218816 1.317094 2.065243 0.000000 15 H 3.579966 2.102880 3.042666 1.072654 0.000000 16 H 4.099638 2.085126 2.391760 1.073517 1.819602 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 -1.865716 0.612746 0.000000 2 1 0 -2.345555 1.577250 0.000000 3 6 0 -2.615193 -0.470315 0.000000 4 1 0 -3.686609 -0.403177 0.000000 5 1 0 -2.206980 -1.462258 0.000000 6 6 0 -0.352635 0.681587 0.000000 7 1 0 -0.037019 1.248371 0.871732 8 1 0 -0.037019 1.248371 -0.871732 9 6 0 0.352635 -0.681587 0.000000 10 1 0 0.037019 -1.248371 0.871732 11 1 0 0.037019 -1.248371 -0.871732 12 6 0 1.865716 -0.612746 0.000000 13 1 0 2.345555 -1.577250 0.000000 14 6 0 2.615193 0.470315 0.000000 15 1 0 2.206980 1.462258 0.000000 16 1 0 3.686609 0.403177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3685756 1.6731554 1.4847557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0785298404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.689061280 A.U. after 12 cycles Convg = 0.5888D-08 -V/T = 2.0018 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 -0.000005890 0.000172104 0.000343494 2 1 -0.000007410 0.000219603 -0.000565909 3 6 0.000013770 -0.000407385 0.000801129 4 1 0.000003153 -0.000092670 0.000005670 5 1 0.000001647 -0.000049106 0.000135812 6 6 -0.000007789 0.000231970 -0.000789043 7 1 -0.000067364 0.000008094 0.000008308 8 1 0.000066648 0.000012661 0.000008320 9 6 0.000007777 -0.000231971 0.000789043 10 1 -0.000066650 -0.000012655 -0.000008323 11 1 0.000067363 -0.000008100 -0.000008305 12 6 0.000005922 -0.000172103 -0.000343493 13 1 0.000007398 -0.000219603 0.000565909 14 6 -0.000013755 0.000407386 -0.000801129 15 1 -0.000001655 0.000049106 -0.000135812 16 1 -0.000003163 0.000092669 -0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801129 RMS 0.000291507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081019 RMS 0.000293412 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-1.91D-04 R= 9.67D-01 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.4853D-01 1.7256D-01 Trust test= 9.67D-01 RLast= 5.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556889 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03709 Eigenvalues --- 0.03709 0.04936 0.05218 0.09592 0.09725 Eigenvalues --- 0.13007 0.13007 0.14835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16609 0.21987 0.22000 Eigenvalues --- 0.22232 0.26668 0.28519 0.28574 0.36646 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37434 0.43860 Eigenvalues --- 0.53930 0.68573 RFO step: Lambda=-1.90124433D-05 EMin= 2.36824087D-03 Quartic linear search produced a step of -0.03090. Iteration 1 RMS(Cart)= 0.00263453 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R2 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R3 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R4 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 R5 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R6 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R7 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R8 2.90038 0.00002 0.00010 -0.00012 -0.00002 2.90036 R9 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R10 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R11 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R12 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R13 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R14 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R15 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 A1 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A2 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A3 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A4 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A5 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A6 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 A7 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A8 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A9 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A10 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A11 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A12 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A13 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A14 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A15 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A16 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A17 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A18 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A19 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A20 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A21 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A22 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A23 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A24 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00643 0.00000 0.00018 -0.00065 -0.00046 1.00597 D6 -1.00643 0.00000 -0.00018 0.00065 0.00046 -1.00597 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -2.13517 0.00000 0.00018 -0.00064 -0.00046 -2.13563 D9 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D12 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.11048 -0.00001 -0.00069 0.00188 0.00119 1.11167 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.11048 0.00001 0.00069 -0.00188 -0.00119 -1.11167 D19 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00643 0.00000 0.00018 -0.00065 -0.00046 1.00597 D23 -2.13517 0.00000 0.00018 -0.00065 -0.00046 -2.13563 D24 -1.00643 0.00000 -0.00018 0.00064 0.00046 -1.00597 D25 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.008409 0.001800 NO RMS Displacement 0.002635 0.001200 NO Predicted change in Energy=-9.698107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596389 3.065720 -0.555998 2 1 0 -0.619487 3.741106 0.282487 3 6 0 -0.613267 3.566192 -1.773310 4 1 0 -0.649334 4.626377 -1.937329 5 1 0 -0.592363 2.955437 -2.654770 6 6 0 -0.546629 1.602437 -0.170529 7 1 0 -1.411359 1.383775 0.450293 8 1 0 0.330807 1.443078 0.450519 9 6 0 -0.513207 0.625083 -1.353443 10 1 0 -1.390644 0.784443 -1.974492 11 1 0 0.351522 0.843745 -1.974265 12 6 0 -0.463448 -0.838199 -0.967974 13 1 0 -0.440350 -1.513585 -1.806459 14 6 0 -0.446570 -1.338671 0.249338 15 1 0 -0.467474 -0.727916 1.130798 16 1 0 -0.410504 -2.398857 0.413357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076911 0.000000 3 C 1.316285 2.063234 0.000000 4 H 2.084833 2.390016 1.073404 0.000000 5 H 2.101672 3.040640 1.072581 1.819344 0.000000 6 C 1.514020 2.187335 2.535681 3.503761 2.829161 7 H 2.122672 2.492434 3.216257 4.098279 3.575234 8 H 2.122672 2.492434 3.216257 4.098279 3.575234 9 C 2.568958 3.520959 2.972612 4.045962 2.670255 10 H 2.801283 3.798748 2.895327 3.912976 2.411067 11 H 2.801283 3.798748 2.895327 3.912976 2.411067 12 C 3.927847 4.749530 4.479919 5.552999 4.153742 13 H 4.749530 5.657522 5.082827 6.144912 4.551362 14 C 4.479919 5.082827 5.308161 6.356448 5.185987 15 H 4.153742 4.551362 5.185987 6.173729 5.283295 16 H 5.552999 6.144912 6.356448 7.411928 6.173729 6 7 8 9 10 6 C 0.000000 7 H 1.086734 0.000000 8 H 1.086734 1.743175 0.000000 9 C 1.534804 2.153080 2.153080 0.000000 10 H 2.153080 2.497841 3.045960 1.086734 0.000000 11 H 2.153080 3.045960 2.497841 1.086734 1.743175 12 C 2.568958 2.801283 2.801283 1.514020 2.122672 13 H 3.520959 3.798748 3.798748 2.187335 2.492434 14 C 2.972612 2.895327 2.895327 2.535681 3.216257 15 H 2.670255 2.411067 2.411067 2.829161 3.575234 16 H 4.045962 3.912976 3.912976 3.503761 4.098279 11 12 13 14 15 11 H 0.000000 12 C 2.122672 0.000000 13 H 2.492434 1.076911 0.000000 14 C 3.216257 1.316285 2.063234 0.000000 15 H 3.575234 2.101672 3.040640 1.072581 0.000000 16 H 4.098279 2.084833 2.390016 1.073404 1.819344 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 1.865749 0.613170 0.000000 2 1 0 2.349541 1.575293 0.000000 3 6 0 2.611920 -0.471190 0.000000 4 1 0 3.683453 -0.407849 0.000000 5 1 0 2.200403 -1.461687 0.000000 6 6 0 0.353260 0.681258 0.000000 7 1 0 0.037469 1.248358 -0.871588 8 1 0 0.037469 1.248358 0.871588 9 6 0 -0.353260 -0.681258 0.000000 10 1 0 -0.037469 -1.248358 -0.871587 11 1 0 -0.037469 -1.248358 0.871588 12 6 0 -1.865749 -0.613170 0.000000 13 1 0 -2.349541 -1.575293 0.000000 14 6 0 -2.611920 0.471190 0.000000 15 1 0 -2.200403 1.461687 0.000000 16 1 0 -3.683453 0.407849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654934 1.6757377 1.4867272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1760293513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.689070254 A.U. after 13 cycles Convg = 0.1516D-08 -V/T = 2.0018 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 0.000001788 -0.000053794 0.000237518 2 1 0.000002068 -0.000060275 -0.000069039 3 6 -0.000002297 0.000068462 -0.000314731 4 1 -0.000000176 0.000005196 0.000017325 5 1 -0.000000419 0.000012340 0.000038255 6 6 0.000005187 -0.000152953 0.000190888 7 1 -0.000041385 -0.000005777 -0.000014617 8 1 0.000041685 -0.000002950 -0.000014606 9 6 -0.000005172 0.000152954 -0.000190888 10 1 -0.000041685 0.000002945 0.000014608 11 1 0.000041385 0.000005782 0.000014615 12 6 -0.000001821 0.000053793 -0.000237518 13 1 -0.000002054 0.000060275 0.000069038 14 6 0.000002281 -0.000068463 0.000314732 15 1 0.000000429 -0.000012340 -0.000038255 16 1 0.000000186 -0.000005195 -0.000017325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314732 RMS 0.000099412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272400 RMS 0.000065401 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.97D-06 DEPred=-9.70D-06 R= 9.25D-01 SS= 1.41D+00 RLast= 9.62D-03 DXNew= 8.4853D-01 2.8872D-02 Trust test= 9.25D-01 RLast= 9.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03700 Eigenvalues --- 0.03700 0.05205 0.05216 0.09605 0.09717 Eigenvalues --- 0.13016 0.13016 0.14901 0.15814 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.21987 0.22000 Eigenvalues --- 0.23403 0.26586 0.28519 0.28655 0.36313 Eigenvalues --- 0.36909 0.37089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.42219 Eigenvalues --- 0.53930 0.72880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.34667776D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93032 0.06968 Iteration 1 RMS(Cart)= 0.00036859 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R2 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R3 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R4 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 R5 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R6 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R7 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R8 2.90036 -0.00007 0.00000 -0.00014 -0.00014 2.90022 R9 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R10 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R11 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R12 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R13 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R14 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R15 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 A1 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A2 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A3 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A4 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A5 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A6 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 A7 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A8 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A9 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A10 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A11 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A12 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A13 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A14 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A15 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A16 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A17 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A18 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A19 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A20 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A21 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A22 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A23 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A24 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D6 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D9 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D12 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11167 -0.00004 -0.00008 -0.00057 -0.00065 1.11102 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11167 0.00004 0.00008 0.00057 0.00065 -1.11102 D19 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D23 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D24 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D25 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.726542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3163 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.514 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0726 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.514 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0003 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7723 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1174 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1498 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.9061 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9441 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.2861 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 108.2861 -DE/DX = 0.0001 ! ! A9 A(1,6,9) 114.831 -DE/DX = -0.0002 ! ! A10 A(7,6,8) 106.6477 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2381 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2381 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2381 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2381 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.831 -DE/DX = -0.0002 ! ! A16 A(10,9,11) 106.6477 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2861 -DE/DX = 0.0001 ! ! A18 A(11,9,12) 108.2861 -DE/DX = 0.0001 ! ! A19 A(9,12,13) 114.1174 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1103 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7723 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9061 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1498 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9441 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 57.6376 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -57.6376 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -122.3624 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 122.3624 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.153 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.153 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.694 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.153 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.694 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.153 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6376 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3624 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6376 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3624 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596389 3.065720 -0.555998 2 1 0 -0.619487 3.741106 0.282487 3 6 0 -0.613267 3.566192 -1.773310 4 1 0 -0.649334 4.626377 -1.937329 5 1 0 -0.592363 2.955437 -2.654770 6 6 0 -0.546629 1.602437 -0.170529 7 1 0 -1.411359 1.383775 0.450293 8 1 0 0.330807 1.443078 0.450519 9 6 0 -0.513207 0.625083 -1.353443 10 1 0 -1.390644 0.784443 -1.974492 11 1 0 0.351522 0.843745 -1.974265 12 6 0 -0.463448 -0.838199 -0.967974 13 1 0 -0.440350 -1.513585 -1.806459 14 6 0 -0.446570 -1.338671 0.249338 15 1 0 -0.467474 -0.727916 1.130798 16 1 0 -0.410504 -2.398857 0.413357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076911 0.000000 3 C 1.316285 2.063234 0.000000 4 H 2.084833 2.390016 1.073404 0.000000 5 H 2.101672 3.040640 1.072581 1.819344 0.000000 6 C 1.514020 2.187335 2.535681 3.503761 2.829161 7 H 2.122672 2.492434 3.216257 4.098279 3.575234 8 H 2.122672 2.492434 3.216257 4.098279 3.575234 9 C 2.568958 3.520959 2.972612 4.045962 2.670255 10 H 2.801283 3.798748 2.895327 3.912976 2.411067 11 H 2.801283 3.798748 2.895327 3.912976 2.411067 12 C 3.927847 4.749530 4.479919 5.552999 4.153742 13 H 4.749530 5.657522 5.082827 6.144912 4.551362 14 C 4.479919 5.082827 5.308161 6.356448 5.185987 15 H 4.153742 4.551362 5.185987 6.173729 5.283295 16 H 5.552999 6.144912 6.356448 7.411928 6.173729 6 7 8 9 10 6 C 0.000000 7 H 1.086734 0.000000 8 H 1.086734 1.743175 0.000000 9 C 1.534804 2.153080 2.153080 0.000000 10 H 2.153080 2.497841 3.045960 1.086734 0.000000 11 H 2.153080 3.045960 2.497841 1.086734 1.743175 12 C 2.568958 2.801283 2.801283 1.514020 2.122672 13 H 3.520959 3.798748 3.798748 2.187335 2.492434 14 C 2.972612 2.895327 2.895327 2.535681 3.216257 15 H 2.670255 2.411067 2.411067 2.829161 3.575234 16 H 4.045962 3.912976 3.912976 3.503761 4.098279 11 12 13 14 15 11 H 0.000000 12 C 2.122672 0.000000 13 H 2.492434 1.076911 0.000000 14 C 3.216257 1.316285 2.063234 0.000000 15 H 3.575234 2.101672 3.040640 1.072581 0.000000 16 H 4.098279 2.084833 2.390016 1.073404 1.819344 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 1.865749 0.613170 0.000000 2 1 0 2.349541 1.575293 0.000000 3 6 0 2.611920 -0.471190 0.000000 4 1 0 3.683453 -0.407849 0.000000 5 1 0 2.200403 -1.461687 0.000000 6 6 0 0.353260 0.681258 0.000000 7 1 0 0.037469 1.248358 -0.871588 8 1 0 0.037469 1.248358 0.871588 9 6 0 -0.353260 -0.681258 0.000000 10 1 0 -0.037469 -1.248358 -0.871587 11 1 0 -0.037469 -1.248358 0.871588 12 6 0 -1.865749 -0.613170 0.000000 13 1 0 -2.349541 -1.575293 0.000000 14 6 0 -2.611920 0.471190 0.000000 15 1 0 -2.200403 1.461687 0.000000 16 1 0 -3.683453 0.407849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654934 1.6757377 1.4867272 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15611 Alpha occ. eigenvalues -- -11.15609 -1.10123 -1.05060 -0.97109 -0.88855 Alpha occ. eigenvalues -- -0.76699 -0.72462 -0.66167 -0.62853 -0.62769 Alpha occ. eigenvalues -- -0.57912 -0.57496 -0.51283 -0.49859 -0.48694 Alpha occ. eigenvalues -- -0.45710 -0.36703 -0.35817 Alpha virt. eigenvalues -- 0.19338 0.19662 0.27676 0.28658 0.30991 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34755 0.36331 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40726 0.40768 0.52222 0.52835 Alpha virt. eigenvalues -- 0.58776 0.63471 0.89146 0.89307 0.92642 Alpha virt. eigenvalues -- 0.95005 0.98930 0.99532 1.06346 1.08502 Alpha virt. eigenvalues -- 1.08910 1.09259 1.11359 1.12407 1.12945 Alpha virt. eigenvalues -- 1.19943 1.26721 1.27496 1.32668 1.34243 Alpha virt. eigenvalues -- 1.35920 1.39647 1.39902 1.43171 1.46092 Alpha virt. eigenvalues -- 1.48563 1.51020 1.51784 1.63350 1.65227 Alpha virt. eigenvalues -- 1.73440 1.75676 2.00398 2.02926 2.21532 Alpha virt. eigenvalues -- 2.71079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232618 0.404357 0.547277 -0.051212 -0.051230 0.277238 2 H 0.404357 0.462469 -0.044723 -0.002739 0.002248 -0.042508 3 C 0.547277 -0.044723 5.208879 0.397396 0.399116 -0.070172 4 H -0.051212 -0.002739 0.397396 0.465046 -0.022289 0.002533 5 H -0.051230 0.002248 0.399116 -0.022289 0.465878 -0.002798 6 C 0.277238 -0.042508 -0.070172 0.002533 -0.002798 5.432878 7 H -0.048106 -0.000714 0.000963 -0.000051 0.000052 0.384232 8 H -0.048106 -0.000714 0.000963 -0.000051 0.000052 0.384232 9 C -0.068809 0.002373 -0.005736 0.000056 0.000775 0.253865 10 H -0.000251 -0.000004 0.000901 -0.000017 0.000417 -0.043993 11 H -0.000251 -0.000004 0.000901 -0.000017 0.000417 -0.043993 12 C 0.003212 -0.000038 0.000025 0.000000 0.000024 -0.068809 13 H -0.000038 0.000000 0.000003 0.000000 0.000004 0.002373 14 C 0.000025 0.000003 -0.000006 0.000000 -0.000001 -0.005736 15 H 0.000024 0.000004 -0.000001 0.000000 0.000000 0.000775 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.048106 -0.048106 -0.068809 -0.000251 -0.000251 0.003212 2 H -0.000714 -0.000714 0.002373 -0.000004 -0.000004 -0.000038 3 C 0.000963 0.000963 -0.005736 0.000901 0.000901 0.000025 4 H -0.000051 -0.000051 0.000056 -0.000017 -0.000017 0.000000 5 H 0.000052 0.000052 0.000775 0.000417 0.000417 0.000024 6 C 0.384232 0.384232 0.253865 -0.043993 -0.043993 -0.068809 7 H 0.508727 -0.029593 -0.043993 -0.002970 0.003390 -0.000251 8 H -0.029593 0.508727 -0.043993 0.003390 -0.002970 -0.000251 9 C -0.043993 -0.043993 5.432878 0.384232 0.384232 0.277238 10 H -0.002970 0.003390 0.384232 0.508727 -0.029593 -0.048106 11 H 0.003390 -0.002970 0.384232 -0.029593 0.508727 -0.048106 12 C -0.000251 -0.000251 0.277238 -0.048106 -0.048106 5.232618 13 H -0.000004 -0.000004 -0.042508 -0.000714 -0.000714 0.404357 14 C 0.000901 0.000901 -0.070172 0.000963 0.000963 0.547277 15 H 0.000417 0.000417 -0.002798 0.000052 0.000052 -0.051230 16 H -0.000017 -0.000017 0.002533 -0.000051 -0.000051 -0.051212 13 14 15 16 1 C -0.000038 0.000025 0.000024 0.000000 2 H 0.000000 0.000003 0.000004 0.000000 3 C 0.000003 -0.000006 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000004 -0.000001 0.000000 0.000000 6 C 0.002373 -0.005736 0.000775 0.000056 7 H -0.000004 0.000901 0.000417 -0.000017 8 H -0.000004 0.000901 0.000417 -0.000017 9 C -0.042508 -0.070172 -0.002798 0.002533 10 H -0.000714 0.000963 0.000052 -0.000051 11 H -0.000714 0.000963 0.000052 -0.000051 12 C 0.404357 0.547277 -0.051230 -0.051212 13 H 0.462469 -0.044723 0.002248 -0.002739 14 C -0.044723 5.208879 0.399116 0.397396 15 H 0.002248 0.399116 0.465878 -0.022289 16 H -0.002739 0.397396 -0.022289 0.465046 Mulliken atomic charges: 1 1 C -0.196750 2 H 0.219992 3 C -0.435784 4 H 0.211345 5 H 0.207335 6 C -0.460173 7 H 0.227018 8 H 0.227018 9 C -0.460173 10 H 0.227018 11 H 0.227018 12 C -0.196750 13 H 0.219992 14 C -0.435784 15 H 0.207335 16 H 0.211345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023242 3 C -0.017104 6 C -0.006138 9 C -0.006138 12 C 0.023242 14 C -0.017104 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.3269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3091 YY= -35.9376 ZZ= -42.4122 XY= 0.3905 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5772 YY= 2.9487 ZZ= -3.5259 XY= 0.3905 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.6969 YYYY= -164.3417 ZZZZ= -56.6980 XXXY= -0.1534 XXXZ= 0.0000 YYYX= 3.2436 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.3510 XXZZ= -184.6779 YYZZ= -37.7051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1468 N-N= 2.171760293513D+02 E-N=-9.724985258401D+02 KE= 2.312762818416D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Anti_3||0,1|C,-0.596388 8306,3.0657196715,-0.5559979679|H,-0.6194874332,3.7411056252,0.2824867 925|C,-0.6132668288,3.5661918259,-1.7733103461|H,-0.6493337989,4.62637 72306,-1.9373285777|H,-0.5923628008,2.9554365004,-2.6547702298|C,-0.54 66294782,1.6024371737,-0.1705292252|H,-1.4113592857,1.3837752743,0.450 293486|H,0.3308068715,1.4430776783,0.4505194925|C,-0.5132074185,0.6250 834131,-1.353442817|H,-1.3906437375,0.7844429507,-1.97449157|H,0.35152 2422,0.8437452735,-1.9742654932|C,-0.4634481071,-0.838199086,-0.967974 0746|H,-0.4403496879,-1.5135850461,-1.8064588349|C,-0.4465703123,-1.33 8671247,0.2493383035|H,-0.4674744656,-0.7279159256,1.1307981871|H,-0.4 105036514,-2.3988566622,0.4133565352||Version=IA32W-G09RevB.01|State=1 -A|HF=-231.6890703|RMSD=1.516e-009|RMSF=9.941e-005|Dipole=-0.0000002,0 .,0.|Quadrupole=-2.6176468,0.6234074,1.9942394,-0.1105331,-0.0219598,0 .6275384|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 13:41:11 2011.