Entering Link 1 = C:\G09W\l1.exe PID= 4280. 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 10-Feb-2011 ****************************************** %chk=gauche_15hexadiene_retry_for_chkfile.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 -180. D3 0. D4 -90. D5 30. D6 150. D7 180. D8 -60. D9 60. D10 30. D11 -150. D12 180. D13 0. 6 tetrahedral angles replaced. 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 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) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 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-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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -1.173638 1.008806 -2.574267 8 1 0 -0.299986 -0.504403 -2.574267 9 6 0 -2.431042 -0.725963 -2.730933 10 1 0 -2.431042 -0.725963 -3.800933 11 1 0 -2.431042 -1.734769 -2.374267 12 6 0 -3.688447 0.000000 -2.217600 13 1 0 -3.661949 1.054701 -2.039267 14 6 0 -4.828524 -0.696976 -1.991733 15 1 0 -5.702175 -0.192573 -1.635067 16 1 0 -4.855022 -1.751678 -2.170067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.569911 5.492083 4.739981 3.444314 3.744306 11 H 3.815302 4.558768 4.203142 2.732978 2.845902 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 4.322138 4.918313 4.942715 3.026256 2.673674 14 C 5.269480 5.759742 5.977445 3.946000 3.368733 15 H 5.935093 6.314212 6.722241 4.632654 3.903608 16 H 5.599000 6.094066 6.258555 4.341477 3.842860 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 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744306 2.272510 2.790944 14 C 3.727598 4.075197 4.569911 2.509019 3.003658 15 H 4.569911 4.778395 5.492083 3.490808 3.959267 16 H 4.077159 4.619116 4.739981 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 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 2.690451 -0.621743 -0.139352 2 1 0 3.113859 -1.595675 -0.270046 3 1 0 3.321824 0.242049 -0.150802 4 6 0 1.354526 -0.482245 0.040679 5 1 0 0.723152 -1.346037 0.052128 6 6 0 0.745134 0.919489 0.228780 7 1 0 0.730205 1.165110 1.270100 8 1 0 1.335756 1.638920 -0.298938 9 6 0 -0.692824 0.932272 -0.322322 10 1 0 -1.116232 1.906204 -0.191628 11 1 0 -0.677895 0.686651 -1.363642 12 6 0 -1.542877 -0.103171 0.437197 13 1 0 -1.316252 -0.337336 1.456367 14 6 0 -2.577954 -0.717780 -0.185248 15 1 0 -3.168575 -1.437210 0.342470 16 1 0 -2.804579 -0.483615 -1.204418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949558 1.7598772 1.5583797 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 215.8553166385 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) = -231.680690660 A.U. after 12 cycles Convg = 0.2877D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212627 0.394393 0.400392 0.538754 -0.036862 -0.084349 2 H 0.394393 0.465251 -0.019057 -0.051284 -0.001150 0.002630 3 H 0.400392 -0.019057 0.465645 -0.054627 0.001878 -0.001385 4 C 0.538754 -0.051284 -0.054627 5.311986 0.394423 0.270990 5 H -0.036862 -0.001150 0.001878 0.394423 0.428356 -0.031507 6 C -0.084349 0.002630 -0.001385 0.270990 -0.031507 5.448924 7 H -0.001252 -0.000062 0.000284 -0.048435 0.001099 0.384550 8 H -0.000328 0.000062 0.001607 -0.045176 0.001549 0.395193 9 C 0.002707 -0.000074 0.000004 -0.089802 -0.004335 0.248611 10 H -0.000049 0.000000 0.000000 0.004117 0.000094 -0.042987 11 H 0.000188 -0.000003 0.000009 -0.000067 0.000496 -0.042144 12 C 0.000104 0.000000 -0.000002 -0.005981 0.004838 -0.088569 13 H -0.000025 0.000000 0.000000 0.000127 0.000157 -0.002099 14 C 0.000012 0.000000 0.000000 -0.000387 0.000844 0.002681 15 H 0.000000 0.000000 0.000000 -0.000002 0.000027 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000002 0.000012 0.000019 7 8 9 10 11 12 1 C -0.001252 -0.000328 0.002707 -0.000049 0.000188 0.000104 2 H -0.000062 0.000062 -0.000074 0.000000 -0.000003 0.000000 3 H 0.000284 0.001607 0.000004 0.000000 0.000009 -0.000002 4 C -0.048435 -0.045176 -0.089802 0.004117 -0.000067 -0.005981 5 H 0.001099 0.001549 -0.004335 0.000094 0.000496 0.004838 6 C 0.384550 0.395193 0.248611 -0.042987 -0.042144 -0.088569 7 H 0.502964 -0.021844 -0.046765 -0.001435 0.003274 -0.002003 8 H -0.021844 0.480606 -0.039105 -0.001541 -0.001289 0.003823 9 C -0.046765 -0.039105 5.446335 0.387249 0.389456 0.272556 10 H -0.001435 -0.001541 0.387249 0.490427 -0.021378 -0.046075 11 H 0.003274 -0.001289 0.389456 -0.021378 0.484241 -0.046859 12 C -0.002003 0.003823 0.272556 -0.046075 -0.046859 5.307826 13 H 0.001851 0.000029 -0.032774 0.001007 0.001736 0.397992 14 C 0.000031 -0.000063 -0.084069 -0.001143 -0.000018 0.537397 15 H 0.000001 0.000001 0.002611 -0.000058 0.000058 -0.051294 16 H 0.000002 0.000001 -0.001363 0.000254 0.001619 -0.054026 13 14 15 16 1 C -0.000025 0.000012 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000127 -0.000387 -0.000002 -0.000002 5 H 0.000157 0.000844 0.000027 0.000012 6 C -0.002099 0.002681 -0.000076 0.000019 7 H 0.001851 0.000031 0.000001 0.000002 8 H 0.000029 -0.000063 0.000001 0.000001 9 C -0.032774 -0.084069 0.002611 -0.001363 10 H 0.001007 -0.001143 -0.000058 0.000254 11 H 0.001736 -0.000018 0.000058 0.001619 12 C 0.397992 0.537397 -0.051294 -0.054026 13 H 0.443255 -0.038507 -0.001271 0.001957 14 C -0.038507 5.214323 0.393950 0.400032 15 H -0.001271 0.393950 0.464194 -0.018763 16 H 0.001957 0.400032 -0.018763 0.461016 Mulliken atomic charges: 1 1 C -0.426312 2 H 0.209293 3 H 0.205252 4 C -0.224634 5 H 0.240081 6 C -0.460480 7 H 0.227743 8 H 0.226477 9 C -0.451244 10 H 0.231518 11 H 0.230682 12 C -0.229727 13 H 0.226565 14 C -0.425081 15 H 0.210623 16 H 0.209243 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011767 4 C 0.015448 6 C -0.006260 9 C 0.010957 12 C -0.003161 14 C -0.005215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5537 YYYX= -4.5770 YYYZ= -1.5140 ZZZX= 3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= -4.5381 ZZXY= 4.7563 N-N= 2.158553166385D+02 E-N=-9.698064475610D+02 KE= 2.311302372188D+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 -0.050317814 -0.000538053 -0.020552338 2 1 0.005259811 0.000313941 0.002122163 3 1 0.004492427 -0.000488530 0.003211707 4 6 0.059685305 0.000896442 0.008730367 5 1 -0.003531283 0.000398896 -0.002653216 6 6 -0.016807586 -0.010997956 0.022646188 7 1 0.000578496 0.010133255 -0.005043884 8 1 0.009634345 -0.001238126 -0.002426639 9 6 -0.006402705 0.027907125 0.010637830 10 1 -0.000495998 -0.001344883 -0.011411325 11 1 -0.001177115 -0.009018570 0.001199382 12 6 -0.036942683 -0.047985020 -0.000458199 13 1 0.003497242 0.003298607 -0.002014458 14 6 0.041531838 0.034490306 -0.005769689 15 1 -0.004644700 -0.003525805 0.000059506 16 1 -0.004359582 -0.002301629 0.001722605 ------------------------------------------------------------------- Cartesian Forces: Max 0.059685305 RMS 0.018070894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770011 RMS 0.009151993 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=-1.56859217D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654502 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R2 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R3 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R4 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R5 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R6 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R7 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R10 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R11 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R12 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R13 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 A1 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A2 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A3 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A4 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A5 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A6 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A7 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A8 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A12 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A13 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A14 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A15 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A16 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A17 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A18 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A19 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A20 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A21 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A22 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A23 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D2 3.14159 -0.00024 0.00000 -0.00527 -0.00526 3.13634 D3 3.14159 -0.00046 0.00000 -0.01126 -0.01128 3.13032 D4 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D5 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D6 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D7 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D8 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D9 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D10 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D11 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D12 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D13 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D14 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D15 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D16 -1.04720 -0.00066 0.00000 0.01928 0.01923 -1.02796 D17 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D18 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D19 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D20 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D21 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D22 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D23 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D24 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D25 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D26 3.14159 0.00080 0.00000 0.02100 0.02110 -3.12049 D27 0.00000 0.00084 0.00000 0.02208 0.02218 0.02218 D28 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D29 3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.216351 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044556 -0.018568 0.003157 2 1 0 0.065823 -0.022977 1.075831 3 1 0 0.983991 -0.039161 -0.515125 4 6 0 -1.092735 0.007121 -0.655388 5 1 0 -2.017997 0.016865 -0.113396 6 6 0 -1.184739 0.021314 -2.176464 7 1 0 -1.196042 1.046964 -2.531204 8 1 0 -0.295929 -0.459735 -2.564656 9 6 0 -2.451818 -0.707094 -2.708024 10 1 0 -2.432516 -0.716249 -3.793378 11 1 0 -2.444095 -1.731477 -2.359296 12 6 0 -3.748322 -0.041902 -2.260899 13 1 0 -3.731957 1.026710 -2.153754 14 6 0 -4.861680 -0.697902 -2.020492 15 1 0 -5.757753 -0.186704 -1.725679 16 1 0 -4.902567 -1.766022 -2.112432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072894 0.000000 3 H 1.073116 1.836964 0.000000 4 C 1.314447 2.083334 2.081972 0.000000 5 H 2.066147 2.399615 3.029267 1.072362 0.000000 6 C 2.502699 3.484723 2.732599 1.523922 2.224992 7 H 3.016195 3.968348 3.161770 2.147239 2.753636 8 H 2.627588 3.684395 2.452683 2.120886 3.033371 9 C 3.749194 4.596096 4.130342 2.563304 2.728445 10 H 4.586537 5.516478 4.783086 3.487874 3.775123 11 H 3.835182 4.584622 4.244605 2.784277 2.877903 12 C 4.417286 5.067724 5.044058 3.103581 2.758487 13 H 4.472910 5.094624 5.105032 3.201587 2.849651 14 C 5.350496 5.858586 6.072227 4.070076 3.497777 15 H 6.056727 6.464465 6.851155 4.790145 4.077582 16 H 5.657150 6.155334 6.339165 4.447678 3.936443 6 7 8 9 10 6 C 0.000000 7 H 1.085323 0.000000 8 H 1.082628 1.755410 0.000000 9 C 1.555193 2.164477 2.174764 0.000000 10 H 2.171488 2.496172 2.478016 1.085564 0.000000 11 H 2.166029 3.050725 2.504819 1.082142 1.757104 12 C 2.565752 2.787979 3.490827 1.524246 2.129456 13 H 2.738550 2.563931 3.766251 2.225320 2.723016 14 C 3.749866 4.091734 4.604228 2.506037 3.007374 15 H 4.599884 4.793747 5.532626 3.487838 3.951328 16 H 4.125642 4.671894 4.809575 2.735367 3.166821 11 12 13 14 15 11 H 0.000000 12 C 2.136669 0.000000 13 H 3.050973 1.074095 0.000000 14 C 2.650997 1.314419 2.065991 0.000000 15 H 3.710543 2.084524 2.399890 1.072933 0.000000 16 H 2.471077 2.080124 3.028431 1.072850 1.837163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731095 -0.602340 -0.131178 2 1 0 3.176761 -1.572362 -0.238609 3 1 0 3.376671 0.252989 -0.187941 4 6 0 1.437901 -0.464320 0.059534 5 1 0 0.813335 -1.334994 0.102020 6 6 0 0.750654 0.885692 0.225357 7 1 0 0.723357 1.153908 1.276662 8 1 0 1.346225 1.624615 -0.295577 9 6 0 -0.701315 0.892582 -0.331747 10 1 0 -1.116776 1.891316 -0.240247 11 1 0 -0.679513 0.628337 -1.380904 12 6 0 -1.621898 -0.074758 0.403171 13 1 0 -1.435030 -0.218938 1.451013 14 6 0 -2.618113 -0.713524 -0.168870 15 1 0 -3.253799 -1.371678 0.391416 16 1 0 -2.821171 -0.593197 -1.215434 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975012 1.6844120 1.5098504 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 215.3570837198 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) = -231.688923494 A.U. after 11 cycles Convg = 0.6604D-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 -0.001595647 -0.000871751 0.000354097 2 1 0.002326358 0.000215657 0.000088162 3 1 0.002541377 -0.000178061 0.001976066 4 6 -0.000995095 -0.000416568 -0.006051279 5 1 -0.003017175 0.001178438 -0.000352335 6 6 -0.005060815 -0.003107200 0.005639656 7 1 -0.000162996 0.000837421 -0.000421725 8 1 -0.000030069 0.000943108 -0.003923610 9 6 -0.000794023 0.005769328 0.004860921 10 1 0.002535011 -0.000154445 -0.000384292 11 1 0.000370810 -0.002010550 -0.001606164 12 6 0.005855754 -0.002442465 -0.000394056 13 1 0.001403080 0.002190052 -0.001756166 14 6 0.000708248 0.001225666 0.001242292 15 1 -0.001220348 -0.001890135 -0.000204911 16 1 -0.002864470 -0.001288494 0.000933344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051279 RMS 0.002468563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458603 RMS 0.002010562 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714688D-03 EMin= 2.33992148D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213028 RMS(Int)= 0.00671694 Iteration 2 RMS(Cart)= 0.00896402 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R2 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R3 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R4 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R5 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R6 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R7 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R8 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R9 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R10 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R11 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R12 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R13 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R14 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R15 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 A1 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 A2 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A3 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A4 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A5 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A6 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A7 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A8 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A12 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A13 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A14 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A15 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A16 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A17 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A18 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A19 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A20 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A21 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A22 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A23 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A24 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 D1 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D2 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D3 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 D4 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D5 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D6 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D7 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D8 1.56580 -0.00118 -0.00020 -0.13341 -0.13358 1.43221 D9 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D10 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D11 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D12 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D13 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D14 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D15 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D16 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D17 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D18 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D19 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D20 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D21 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D22 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D23 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 D24 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D25 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27640 D26 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D27 0.02218 0.00033 0.00087 0.01445 0.01538 0.03755 D28 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D29 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.542136 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016714 -0.104778 0.014331 2 1 0 -0.018916 -0.116419 1.087614 3 1 0 0.943088 -0.202032 -0.460481 4 6 0 -1.127266 0.022334 -0.677902 5 1 0 -2.069963 0.108781 -0.166231 6 6 0 -1.197363 0.071731 -2.190406 7 1 0 -1.247183 1.107497 -2.519883 8 1 0 -0.294323 -0.360016 -2.609544 9 6 0 -2.425864 -0.684037 -2.742572 10 1 0 -2.370869 -0.688530 -3.828762 11 1 0 -2.393620 -1.715480 -2.406673 12 6 0 -3.733056 -0.046217 -2.319671 13 1 0 -3.766983 1.028461 -2.387990 14 6 0 -4.796129 -0.706726 -1.916499 15 1 0 -5.710159 -0.205519 -1.660987 16 1 0 -4.798462 -1.777867 -1.825546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073348 0.000000 3 H 1.075233 1.824659 0.000000 4 C 1.314789 2.089196 2.093795 0.000000 5 H 2.072207 2.414464 3.043298 1.076084 0.000000 6 C 2.507181 3.488489 2.765704 1.514933 2.204560 7 H 3.066905 4.002580 3.279221 2.141227 2.685903 8 H 2.650836 3.715395 2.484877 2.138043 3.056541 9 C 3.706759 4.559157 4.097574 2.539327 2.718963 10 H 4.544467 5.479940 4.750190 3.461184 3.760370 11 H 3.755703 4.517328 4.148712 2.759040 2.907277 12 C 4.388871 5.040769 5.034599 3.080624 2.725290 13 H 4.595639 5.238185 5.235855 3.302242 2.943112 14 C 5.189726 5.674057 5.942501 3.940331 3.340730 15 H 5.935668 6.320838 6.760689 4.692684 3.947671 16 H 5.389758 5.838747 6.108359 4.246821 3.709107 6 7 8 9 10 6 C 0.000000 7 H 1.088049 0.000000 8 H 1.085156 1.752022 0.000000 9 C 1.544437 2.156032 2.160129 0.000000 10 H 2.153909 2.490291 2.430321 1.087590 0.000000 11 H 2.161464 3.048989 2.507088 1.085239 1.754275 12 C 2.541723 2.747854 3.465167 1.514731 2.132012 13 H 2.749058 2.524486 3.746508 2.203855 2.640647 14 C 3.692172 4.031190 4.568017 2.510193 3.088522 15 H 4.552195 4.730736 5.500446 3.490759 4.010412 16 H 4.064732 4.628067 4.786671 2.768866 3.330575 11 12 13 14 15 11 H 0.000000 12 C 2.141984 0.000000 13 H 3.068499 1.077382 0.000000 14 C 2.651397 1.314894 2.071792 0.000000 15 H 3.719605 2.090019 2.413954 1.073287 0.000000 16 H 2.474846 2.092334 3.042330 1.074998 1.824979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673402 -0.642772 -0.132868 2 1 0 3.099712 -1.627286 -0.165565 3 1 0 3.345828 0.173470 -0.327074 4 6 0 1.399992 -0.449277 0.131060 5 1 0 0.756691 -1.292736 0.311888 6 6 0 0.736260 0.909733 0.218081 7 1 0 0.673134 1.219137 1.259299 8 1 0 1.342492 1.643400 -0.303244 9 6 0 -0.685627 0.904324 -0.384823 10 1 0 -1.070852 1.921346 -0.373787 11 1 0 -0.635443 0.582122 -1.419913 12 6 0 -1.635336 0.011061 0.386243 13 1 0 -1.575187 0.088585 1.459148 14 6 0 -2.513846 -0.800935 -0.159492 15 1 0 -3.187918 -1.387243 0.435331 16 1 0 -2.597533 -0.913601 -1.225289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131786 1.7603037 1.5571543 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 216.2941339528 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) = -231.691039403 A.U. after 13 cycles Convg = 0.3834D-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 0.001566713 -0.000988064 0.000785325 2 1 0.000043575 -0.000301012 0.000086419 3 1 -0.000173854 0.000076260 0.000139304 4 6 -0.001624078 0.000991299 -0.002230264 5 1 0.000272608 0.000772800 -0.000230388 6 6 0.001377931 -0.000609210 0.001928800 7 1 -0.000390181 -0.000249624 0.000476066 8 1 0.000034062 0.001281661 0.000079066 9 6 -0.001691611 -0.001177281 0.001041982 10 1 -0.000088177 0.000412596 0.000399969 11 1 -0.000366301 0.000288482 -0.000993069 12 6 0.002559569 0.000345173 -0.002360387 13 1 -0.000338223 -0.000106827 -0.001124398 14 6 -0.001132226 -0.001024864 0.001833266 15 1 0.000042259 0.000025363 0.000494378 16 1 -0.000092068 0.000263250 -0.000326070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559569 RMS 0.001002438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939219 RMS 0.000593404 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422708D-03 EMin= 1.53720534D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176020 RMS(Int)= 0.02448774 Iteration 2 RMS(Cart)= 0.04413540 RMS(Int)= 0.00092886 Iteration 3 RMS(Cart)= 0.00138881 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R2 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R3 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R4 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R5 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R6 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R7 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R8 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R9 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R10 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R11 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R12 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R13 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R14 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R15 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 A1 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 A2 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A3 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A4 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A5 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A6 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A7 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A8 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A12 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A13 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A14 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A15 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A16 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A17 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A18 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A19 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A20 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A21 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A22 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A23 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A24 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 D1 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 D2 3.12156 0.00037 -0.00952 0.03086 0.02133 -3.14029 D3 3.13250 -0.00007 0.00141 -0.01085 -0.00945 3.12305 D4 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D5 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D6 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D7 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D8 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D9 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D10 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D11 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D12 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D13 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D14 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D15 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D16 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D17 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D18 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D19 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D20 0.76254 0.00064 0.11663 0.13527 0.25190 1.01444 D21 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D22 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D23 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D24 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D25 -0.27640 0.00101 0.11522 0.17368 0.28886 0.01246 D26 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D27 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01097 D28 0.01237 -0.00025 0.00306 -0.00578 -0.00270 0.00967 D29 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.721022 0.001800 NO RMS Displacement 0.185698 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111475 -0.237336 0.017867 2 1 0 -0.139235 -0.284694 1.090181 3 1 0 0.837110 -0.464888 -0.435014 4 6 0 -1.175843 0.071086 -0.693533 5 1 0 -2.110952 0.275479 -0.200469 6 6 0 -1.216735 0.156317 -2.198571 7 1 0 -1.323766 1.197191 -2.498196 8 1 0 -0.281490 -0.200168 -2.617759 9 6 0 -2.388971 -0.657080 -2.793483 10 1 0 -2.292542 -0.664149 -3.876833 11 1 0 -2.323645 -1.686574 -2.456500 12 6 0 -3.729495 -0.071391 -2.429512 13 1 0 -3.877030 0.951279 -2.738377 14 6 0 -4.687093 -0.702834 -1.782176 15 1 0 -5.625622 -0.233615 -1.554826 16 1 0 -4.576997 -1.717441 -1.443998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073718 0.000000 3 H 1.075497 1.819873 0.000000 4 C 1.316849 2.093507 2.099066 0.000000 5 H 2.075706 2.422238 3.048643 1.076716 0.000000 6 C 2.507819 3.488751 2.777464 1.508003 2.192312 7 H 3.139759 4.059008 3.418861 2.132323 2.597839 8 H 2.641365 3.711630 2.466924 2.139179 3.068625 9 C 3.642369 4.503645 4.000863 2.532132 2.769600 10 H 4.484184 5.426965 4.656237 3.452678 3.798885 11 H 3.621668 4.394981 3.945794 2.741327 2.997427 12 C 4.371186 5.032266 4.998674 3.091126 2.776443 13 H 4.815505 5.491502 5.434531 3.500363 3.164920 14 C 4.938939 5.395210 5.691070 3.756724 3.177326 15 H 5.734038 6.090904 6.563107 4.542599 3.800838 16 H 4.926321 5.307405 5.647963 3.915339 3.405800 6 7 8 9 10 6 C 0.000000 7 H 1.088416 0.000000 8 H 1.085119 1.747354 0.000000 9 C 1.545856 2.158744 2.163590 0.000000 10 H 2.155711 2.510727 2.417619 1.087656 0.000000 11 H 2.165185 3.052474 2.530969 1.085211 1.750333 12 C 2.533604 2.720579 3.455540 1.507485 2.123895 13 H 2.828520 2.576299 3.777338 2.191843 2.533039 14 C 3.599293 3.928709 4.512229 2.511215 3.181659 15 H 4.472666 4.630672 5.448917 3.491347 4.084911 16 H 3.920677 4.493320 4.704382 2.780815 3.499549 11 12 13 14 15 11 H 0.000000 12 C 2.141485 0.000000 13 H 3.074204 1.078434 0.000000 14 C 2.647328 1.317102 2.075238 0.000000 15 H 3.718489 2.094443 2.421227 1.073635 0.000000 16 H 2.470568 2.097374 3.047530 1.075134 1.820341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590822 -0.671635 0.148639 2 1 0 -3.004164 -1.662239 0.121756 3 1 0 -3.242848 0.096142 0.525568 4 6 0 -1.360431 -0.419296 -0.247030 5 1 0 -0.735112 -1.220755 -0.601937 6 6 0 -0.709620 0.941013 -0.238144 7 1 0 -0.583206 1.287161 -1.262278 8 1 0 -1.351787 1.658311 0.262443 9 6 0 0.672066 0.917930 0.454736 10 1 0 1.032667 1.940089 0.545038 11 1 0 0.566991 0.522334 1.459795 12 6 0 1.683550 0.113376 -0.321218 13 1 0 1.852135 0.449560 -1.331949 14 6 0 2.341276 -0.931284 0.137958 15 1 0 3.055421 -1.462958 -0.462052 16 1 0 2.193785 -1.308265 1.133972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824844 1.8768840 1.6236152 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 217.2632386058 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) = -231.692401986 A.U. after 13 cycles Convg = 0.4702D-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 0.000309595 -0.001114014 -0.000308929 2 1 -0.000802027 0.000315596 -0.000105596 3 1 -0.000685821 0.000658707 -0.000754371 4 6 -0.000565971 -0.000573169 0.001559634 5 1 0.001306253 0.000515495 0.000174680 6 6 0.003151524 0.002042361 -0.000301122 7 1 -0.000820484 -0.000447330 0.000029038 8 1 -0.000096937 -0.000099297 0.000862644 9 6 -0.001244833 -0.003857594 -0.001877569 10 1 0.000295589 0.000585936 0.000335370 11 1 -0.000065165 0.000881588 0.000329549 12 6 -0.001261930 0.001228542 0.000666718 13 1 -0.000784000 -0.000905551 -0.000164705 14 6 0.000154522 -0.000087434 0.000993450 15 1 0.000325906 0.000694744 -0.000374995 16 1 0.000783779 0.000161420 -0.001063796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857594 RMS 0.001065484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490055 RMS 0.000663719 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68999705D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368178 RMS(Int)= 0.00379646 Iteration 2 RMS(Cart)= 0.00510232 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R2 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R3 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R4 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R5 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R6 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R7 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R8 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R9 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R10 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R11 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R12 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R13 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R14 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R15 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 A1 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 A2 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A3 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A4 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A5 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A6 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A7 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A8 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A12 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A13 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A14 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A15 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A16 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A17 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A18 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A19 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A20 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A21 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A22 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A23 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A24 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 D1 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D2 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D3 3.12305 0.00044 -0.00270 0.02744 0.02471 -3.13542 D4 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D5 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D6 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01859 D7 2.25940 -0.00016 -0.06125 -0.09393 -0.15515 2.10425 D8 1.23592 -0.00051 -0.05616 -0.11470 -0.17087 1.06504 D9 -2.99987 -0.00025 -0.05785 -0.10580 -0.16368 3.11964 D10 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04072 D11 -3.01577 0.00024 0.01085 0.01814 0.02900 -2.98677 D12 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D13 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D14 1.15489 0.00002 0.01265 0.01388 0.02653 1.18142 D15 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D16 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D17 -0.88012 -0.00029 0.01452 0.00687 0.02140 -0.85872 D18 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D19 -2.97907 -0.00033 0.01598 0.00480 0.02078 -2.95829 D20 1.01444 0.00027 0.07206 0.03364 0.10572 1.12016 D21 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D22 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D23 2.06261 0.00034 0.08142 0.01585 0.09727 2.15987 D24 -3.13323 -0.00008 0.07421 0.02470 0.09893 -3.03430 D25 0.01246 -0.00021 0.08264 0.00356 0.08617 0.09862 D26 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D27 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D28 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D29 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.333264 0.001800 NO RMS Displacement 0.093560 0.001200 NO Predicted change in Energy=-2.699312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160480 -0.319121 0.005758 2 1 0 -0.180987 -0.359130 1.078399 3 1 0 0.752030 -0.641243 -0.462328 4 6 0 -1.189117 0.113204 -0.691697 5 1 0 -2.083360 0.432426 -0.186667 6 6 0 -1.227714 0.209397 -2.195922 7 1 0 -1.376416 1.245634 -2.491904 8 1 0 -0.278369 -0.112030 -2.610186 9 6 0 -2.368604 -0.648844 -2.800266 10 1 0 -2.249729 -0.666729 -3.880685 11 1 0 -2.278631 -1.668116 -2.442288 12 6 0 -3.729605 -0.091913 -2.463866 13 1 0 -3.941125 0.881642 -2.874563 14 6 0 -4.640417 -0.703209 -1.736488 15 1 0 -5.598134 -0.260784 -1.537603 16 1 0 -4.473122 -1.680002 -1.320894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073583 0.000000 3 H 1.074961 1.823169 0.000000 4 C 1.315843 2.091091 2.095198 0.000000 5 H 2.073479 2.417845 3.044370 1.075466 0.000000 6 C 2.503141 3.484256 2.765560 1.507792 2.195217 7 H 3.188302 4.092845 3.494248 2.135000 2.544640 8 H 2.626775 3.698134 2.440304 2.135602 3.070483 9 C 3.585846 4.462470 3.899278 2.533371 2.842781 10 H 4.426086 5.382084 4.549327 3.450050 3.857667 11 H 3.507032 4.302184 3.762927 2.724832 3.088403 12 C 4.346184 5.021128 4.938924 3.104309 2.858441 13 H 4.902179 5.595003 5.492155 3.595685 3.298162 14 C 4.822113 5.284742 5.541282 3.697241 3.198461 15 H 5.652738 6.016529 6.451787 4.504981 3.828734 16 H 4.712842 5.091535 5.396144 3.794227 3.385230 6 7 8 9 10 6 C 0.000000 7 H 1.087890 0.000000 8 H 1.084521 1.750129 0.000000 9 C 1.550303 2.160688 2.166422 0.000000 10 H 2.156511 2.519628 2.410005 1.087087 0.000000 11 H 2.165683 3.050639 2.539812 1.084048 1.752883 12 C 2.534175 2.706902 3.454395 1.508529 2.127868 13 H 2.876642 2.618521 3.804348 2.195616 2.504108 14 C 3.562369 3.875867 4.487795 2.509126 3.211589 15 H 4.444663 4.582891 5.428855 3.489237 4.106902 16 H 3.855927 4.418167 4.660125 2.771430 3.538747 11 12 13 14 15 11 H 0.000000 12 C 2.142477 0.000000 13 H 3.074413 1.077600 0.000000 14 C 2.647118 1.316184 2.072673 0.000000 15 H 3.717275 2.092339 2.416253 1.073553 0.000000 16 H 2.464438 2.093138 3.042848 1.074630 1.823950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541360 -0.677659 0.181842 2 1 0 -2.968842 -1.660086 0.113459 3 1 0 -3.144191 0.067804 0.668074 4 6 0 -1.354307 -0.401997 -0.314501 5 1 0 -0.783234 -1.173832 -0.799035 6 6 0 -0.697189 0.954246 -0.267192 7 1 0 -0.523452 1.311402 -1.279990 8 1 0 -1.355933 1.666141 0.218037 9 6 0 0.657894 0.913339 0.484815 10 1 0 1.004409 1.934238 0.624279 11 1 0 0.509914 0.478888 1.466912 12 6 0 1.702283 0.139138 -0.280381 13 1 0 1.986006 0.565326 -1.228583 14 6 0 2.271283 -0.974997 0.128619 15 1 0 3.017922 -1.478314 -0.455949 16 1 0 2.025769 -1.423986 1.073586 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254075 1.9285785 1.6586730 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 217.6819808243 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) = -231.692602746 A.U. after 12 cycles Convg = 0.7173D-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 0.000958392 0.000219070 0.000377019 2 1 -0.000397347 -0.000522339 -0.000067594 3 1 -0.000271408 -0.000095518 -0.000259145 4 6 -0.000423524 0.001995257 0.000189608 5 1 0.000009246 -0.000716854 0.000065163 6 6 0.001393372 0.000444433 -0.000191075 7 1 -0.000090242 -0.000433047 0.000210556 8 1 0.000048515 -0.000272488 0.000323098 9 6 -0.000432055 -0.001121130 -0.000735851 10 1 -0.000308363 0.000157652 0.000171624 11 1 -0.000011738 0.000372195 0.000281211 12 6 -0.000707669 0.000089508 -0.001288159 13 1 0.000246140 0.000105581 0.000716111 14 6 -0.000712258 -0.000849529 -0.000292577 15 1 0.000283976 0.000369741 0.000279176 16 1 0.000414963 0.000257470 0.000220836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995257 RMS 0.000577478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497837 RMS 0.000332429 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 4 5 DE= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74495157D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520064 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014088 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R2 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R3 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R4 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R5 2.84931 0.00025 -0.00051 0.00191 0.00140 2.85072 R6 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R7 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R8 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R9 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R10 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R11 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R12 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R13 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R14 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R15 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 A1 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 A2 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A3 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A4 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A5 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A6 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A7 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A8 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A12 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A13 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A14 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A15 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A16 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A17 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A18 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A19 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A20 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A21 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A22 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A23 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A24 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 D1 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D2 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D3 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 D4 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D5 -2.07318 -0.00028 0.02773 -0.04056 -0.01283 -2.08601 D6 -0.01859 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D7 2.10425 -0.00014 0.02753 -0.03824 -0.01072 2.09352 D8 1.06504 0.00026 0.03216 -0.01673 0.01544 1.08049 D9 3.11964 0.00034 0.03014 -0.01150 0.01866 3.13829 D10 -1.04072 0.00041 0.03196 -0.01441 0.01755 -1.02316 D11 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D12 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D13 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D14 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D15 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D16 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D17 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D18 1.18544 -0.00004 -0.00386 -0.01033 -0.01418 1.17126 D19 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D20 1.12016 -0.00018 -0.01383 -0.00680 -0.02064 1.09952 D21 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D22 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D23 2.15987 0.00012 -0.01027 0.01021 -0.00005 2.15982 D24 -3.03430 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D25 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D26 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D27 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D28 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D29 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.049966 0.001800 NO RMS Displacement 0.015247 0.001200 NO Predicted change in Energy=-6.944792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173734 -0.314923 0.006118 2 1 0 -0.207417 -0.369409 1.077694 3 1 0 0.737692 -0.644649 -0.458467 4 6 0 -1.193884 0.127923 -0.697421 5 1 0 -2.093882 0.439723 -0.198690 6 6 0 -1.222906 0.210649 -2.203404 7 1 0 -1.366414 1.244055 -2.509586 8 1 0 -0.272748 -0.120767 -2.607710 9 6 0 -2.366616 -0.648688 -2.806342 10 1 0 -2.251567 -0.665334 -3.886895 11 1 0 -2.274632 -1.666756 -2.446584 12 6 0 -3.727534 -0.093130 -2.462695 13 1 0 -3.935816 0.889311 -2.852401 14 6 0 -4.632486 -0.708904 -1.731758 15 1 0 -5.582755 -0.260983 -1.511162 16 1 0 -4.459085 -1.686934 -1.321897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.074828 1.824494 0.000000 4 C 1.315973 2.090811 2.094028 0.000000 5 H 2.073259 2.417147 3.043214 1.075150 0.000000 6 C 2.501795 3.483287 2.760486 1.508533 2.197716 7 H 3.190872 4.100624 3.493072 2.135289 2.552724 8 H 2.622899 3.694360 2.432013 2.135309 3.071491 9 C 3.581908 4.452625 3.892205 2.534950 2.838815 10 H 4.426706 5.377105 4.548649 3.452636 3.853423 11 H 3.500997 4.286844 3.751188 2.729188 3.085929 12 C 4.332866 5.000191 4.925378 3.095875 2.842265 13 H 4.875918 5.561563 5.470432 3.569572 3.261447 14 C 4.801657 5.252572 5.519439 3.687020 3.180276 15 H 5.618056 5.967260 6.418988 4.480581 3.792863 16 H 4.691511 5.056737 5.370135 3.787507 3.373196 6 7 8 9 10 6 C 0.000000 7 H 1.087323 0.000000 8 H 1.084481 1.751706 0.000000 9 C 1.552439 2.161237 2.168510 0.000000 10 H 2.158617 2.515202 2.418386 1.086788 0.000000 11 H 2.165621 3.049861 2.534479 1.083674 1.754387 12 C 2.536273 2.713882 3.457939 1.509582 2.129376 13 H 2.870829 2.616332 3.807650 2.197715 2.514715 14 C 3.562761 3.884108 4.485589 2.508490 3.211742 15 H 4.439586 4.586886 5.423859 3.488747 4.111498 16 H 3.853664 4.423338 4.650979 2.767663 3.534970 11 12 13 14 15 11 H 0.000000 12 C 2.141841 0.000000 13 H 3.075337 1.077239 0.000000 14 C 2.643469 1.316200 2.072554 0.000000 15 H 3.714147 2.091753 2.415473 1.073456 0.000000 16 H 2.457063 2.092079 3.041922 1.074522 1.825319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529696 -0.685347 0.183517 2 1 0 -2.943238 -1.674512 0.129548 3 1 0 -3.131665 0.055534 0.677465 4 6 0 -1.349923 -0.399057 -0.324380 5 1 0 -0.771075 -1.168730 -0.802382 6 6 0 -0.700202 0.961094 -0.264998 7 1 0 -0.529129 1.328352 -1.274020 8 1 0 -1.362287 1.662969 0.230092 9 6 0 0.658650 0.918990 0.484545 10 1 0 1.008353 1.938944 0.620596 11 1 0 0.510451 0.484709 1.466271 12 6 0 1.698722 0.137952 -0.281658 13 1 0 1.967617 0.547086 -1.241214 14 6 0 2.262817 -0.977011 0.131909 15 1 0 2.992113 -1.496253 -0.460393 16 1 0 2.016655 -1.417825 1.080426 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605450 1.9414711 1.6660451 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 217.7723526602 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) = -231.692651966 A.U. after 10 cycles Convg = 0.5475D-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 0.000282813 -0.000330934 0.000215291 2 1 0.000110708 0.000189227 0.000018648 3 1 0.000040544 0.000132995 0.000014117 4 6 -0.000657286 -0.000682235 -0.000275446 5 1 0.000149585 0.000216789 -0.000036666 6 6 0.000380615 0.000967589 0.000201511 7 1 0.000077906 -0.000105433 -0.000167499 8 1 -0.000092045 -0.000056965 0.000090639 9 6 -0.000439376 -0.000374304 -0.000239273 10 1 -0.000049534 0.000012940 0.000079716 11 1 -0.000037647 0.000027624 0.000018479 12 6 0.000517227 0.000340266 0.000146416 13 1 -0.000006714 -0.000063562 -0.000189891 14 6 -0.000112999 -0.000142548 0.000435641 15 1 -0.000082590 -0.000092211 -0.000157816 16 1 -0.000081207 -0.000039237 -0.000153868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967589 RMS 0.000276753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472036 RMS 0.000133906 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 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85414447D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419562 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R2 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R3 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R4 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R5 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R6 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R7 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R8 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R9 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R10 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R11 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R12 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R13 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R14 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R15 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 A1 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 A2 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A3 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A4 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A5 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A6 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A7 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A8 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A12 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A13 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A14 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A15 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A16 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A17 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A18 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A19 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A20 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A21 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A22 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A23 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A24 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 D1 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D2 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D3 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 D4 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D5 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D6 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D7 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D8 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D9 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D10 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D11 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D12 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D13 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D14 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D15 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D16 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D17 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D18 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D19 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D20 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D21 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D22 -0.99477 0.00006 -0.01300 0.00064 -0.01235 -1.00712 D23 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D24 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D25 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D26 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D27 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D28 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D29 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.045472 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162617 -0.306782 0.007165 2 1 0 -0.191652 -0.355980 1.079132 3 1 0 0.752131 -0.624828 -0.458977 4 6 0 -1.190370 0.121494 -0.695252 5 1 0 -2.091418 0.427569 -0.195056 6 6 0 -1.221605 0.204951 -2.201318 7 1 0 -1.359417 1.238638 -2.508646 8 1 0 -0.273821 -0.132364 -2.606004 9 6 0 -2.370709 -0.649704 -2.802397 10 1 0 -2.258474 -0.666595 -3.883116 11 1 0 -2.282979 -1.668256 -2.443054 12 6 0 -3.728828 -0.088875 -2.456748 13 1 0 -3.929317 0.899113 -2.836349 14 6 0 -4.642838 -0.710205 -1.741210 15 1 0 -5.593254 -0.261247 -1.523410 16 1 0 -4.478614 -1.695748 -1.345960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073488 0.000000 3 H 1.074805 1.824496 0.000000 4 C 1.316468 2.091378 2.094310 0.000000 5 H 2.073751 2.417978 3.043512 1.075066 0.000000 6 C 2.502144 3.483791 2.760420 1.508700 2.198004 7 H 3.185900 4.096173 3.483142 2.136582 2.558585 8 H 2.621343 3.692829 2.429984 2.134356 3.070806 9 C 3.589834 4.461036 3.904403 2.535352 2.834916 10 H 4.433550 5.384435 4.559628 3.453173 3.850569 11 H 3.514701 4.301339 3.773221 2.729800 3.079394 12 C 4.340071 5.008534 4.935314 3.096916 2.839555 13 H 4.871118 5.556653 5.467197 3.562417 3.252177 14 C 4.826173 5.281369 5.545908 3.702065 3.192939 15 H 5.642389 5.996625 6.444309 4.496412 3.808129 16 H 4.731597 5.104321 5.412420 3.812917 3.395844 6 7 8 9 10 6 C 0.000000 7 H 1.087176 0.000000 8 H 1.084364 1.751469 0.000000 9 C 1.553118 2.162138 2.168674 0.000000 10 H 2.159429 2.515429 2.419765 1.086662 0.000000 11 H 2.166531 3.050787 2.534212 1.083638 1.754338 12 C 2.537272 2.716449 3.458502 1.509467 2.128433 13 H 2.866502 2.612863 3.805214 2.197555 2.517713 14 C 3.571281 3.894586 4.491110 2.508455 3.205442 15 H 4.448395 4.598448 5.430008 3.488768 4.105275 16 H 3.866834 4.437550 4.659631 2.767432 3.524959 11 12 13 14 15 11 H 0.000000 12 C 2.141287 0.000000 13 H 3.075141 1.077225 0.000000 14 C 2.641851 1.316609 2.073246 0.000000 15 H 3.712592 2.092108 2.416388 1.073448 0.000000 16 H 2.454624 2.092384 3.042416 1.074471 1.825296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539479 -0.683180 0.180813 2 1 0 -2.956458 -1.670821 0.125403 3 1 0 -3.145454 0.062645 0.662213 4 6 0 -1.352892 -0.402789 -0.315656 5 1 0 -0.772506 -1.175553 -0.786564 6 6 0 -0.703110 0.957744 -0.261730 7 1 0 -0.538103 1.325727 -1.271340 8 1 0 -1.362985 1.658635 0.237429 9 6 0 0.660131 0.916549 0.481272 10 1 0 1.011111 1.936370 0.613980 11 1 0 0.517436 0.483461 1.464300 12 6 0 1.696874 0.134878 -0.288563 13 1 0 1.952641 0.536438 -1.254868 14 6 0 2.278013 -0.968604 0.133415 15 1 0 3.008777 -1.485878 -0.458787 16 1 0 2.048316 -1.398607 1.090924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142164 1.9282354 1.6583025 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 217.6359188816 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) = -231.692660800 A.U. after 10 cycles Convg = 0.5087D-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 -0.000166098 0.000092387 -0.000120162 2 1 0.000002755 0.000011106 -0.000006698 3 1 -0.000012847 -0.000037206 0.000004003 4 6 0.000140636 -0.000059044 0.000008118 5 1 -0.000017253 -0.000018931 -0.000001633 6 6 0.000106021 0.000006627 0.000150439 7 1 -0.000049914 -0.000010474 -0.000008191 8 1 -0.000018443 -0.000006861 -0.000051671 9 6 -0.000186034 0.000000309 0.000030460 10 1 0.000054840 0.000026513 -0.000029717 11 1 0.000049177 0.000006599 0.000003107 12 6 -0.000001061 -0.000132615 0.000147944 13 1 -0.000004700 0.000008277 -0.000021041 14 6 0.000110930 0.000114527 -0.000099629 15 1 -0.000010896 -0.000013091 -0.000011265 16 1 0.000002888 0.000011877 0.000005936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186034 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224667 RMS 0.000045248 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 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66248815D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80358 0.14882 0.05457 -0.01390 0.00693 Iteration 1 RMS(Cart)= 0.00225043 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R2 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R3 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R4 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R5 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R6 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R7 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R8 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R9 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R10 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R11 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R12 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R13 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R14 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R15 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 A1 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 A2 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A3 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A4 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A5 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A6 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A7 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A8 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A12 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A13 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A14 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A15 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A16 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A17 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A18 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A19 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A20 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A21 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A22 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A23 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A24 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 D1 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D2 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D3 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 D4 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D5 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D6 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D7 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D8 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D9 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D10 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D11 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D12 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D13 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D14 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D15 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D16 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D17 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D18 1.16920 0.00000 0.00094 -0.00052 0.00042 1.16962 D19 -2.97884 0.00002 0.00105 -0.00035 0.00069 -2.97815 D20 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D21 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D22 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D23 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D24 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D25 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D26 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D27 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D28 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D29 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007760 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.286848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164189 -0.308312 0.006790 2 1 0 -0.193467 -0.357667 1.078738 3 1 0 0.749686 -0.628935 -0.459293 4 6 0 -1.190742 0.122388 -0.695564 5 1 0 -2.091330 0.429966 -0.195450 6 6 0 -1.221731 0.206119 -2.201393 7 1 0 -1.360890 1.239660 -2.508604 8 1 0 -0.273760 -0.130232 -2.606462 9 6 0 -2.370133 -0.649501 -2.802506 10 1 0 -2.257440 -0.666228 -3.883220 11 1 0 -2.281354 -1.667909 -2.443023 12 6 0 -3.728445 -0.089468 -2.457114 13 1 0 -3.930302 0.897303 -2.839210 14 6 0 -4.641405 -0.709973 -1.739795 15 1 0 -5.592341 -0.261673 -1.522881 16 1 0 -4.475939 -1.694357 -1.342214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824462 0.000000 4 C 1.316288 2.091209 2.094175 0.000000 5 H 2.073602 2.417810 3.043396 1.075071 0.000000 6 C 2.501821 3.483452 2.760202 1.508474 2.197753 7 H 3.186772 4.096749 3.485090 2.136437 2.557308 8 H 2.621603 3.693084 2.430325 2.134526 3.070889 9 C 3.588139 4.459495 3.901838 2.534952 2.835440 10 H 4.431928 5.382957 4.557135 3.452668 3.850829 11 H 3.511763 4.298698 3.768535 2.729141 3.080385 12 C 4.338506 5.007020 4.933150 3.096430 2.839909 13 H 4.872046 5.557806 5.467696 3.563833 3.254181 14 C 4.822589 5.277538 5.541672 3.700044 3.191763 15 H 5.639761 5.993787 6.441072 4.495112 3.807561 16 H 4.725688 5.097776 5.405723 3.809363 3.393255 6 7 8 9 10 6 C 0.000000 7 H 1.087176 0.000000 8 H 1.084372 1.751580 0.000000 9 C 1.553142 2.161915 2.168606 0.000000 10 H 2.159219 2.515110 2.419171 1.086703 0.000000 11 H 2.166372 3.050493 2.534087 1.083634 1.754453 12 C 2.537002 2.715611 3.458152 1.509286 2.128448 13 H 2.867212 2.613118 3.805299 2.197288 2.516556 14 C 3.570220 3.892803 4.490383 2.508324 3.206163 15 H 4.447633 4.596827 5.429431 3.488620 4.105659 16 H 3.865213 4.435364 4.658661 2.767417 3.526402 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.075111 1.077247 0.000000 14 C 2.642350 1.316461 2.073093 0.000000 15 H 3.713057 2.092022 2.416262 1.073453 0.000000 16 H 2.455338 2.092229 3.042272 1.074460 1.825261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537829 -0.683556 0.181271 2 1 0 -2.954658 -1.671220 0.125247 3 1 0 -3.142829 0.061234 0.665484 4 6 0 -1.352444 -0.402182 -0.317031 5 1 0 -0.772564 -1.174215 -0.789770 6 6 0 -0.702876 0.958171 -0.262334 7 1 0 -0.536471 1.326148 -1.271716 8 1 0 -1.362860 1.659353 0.236292 9 6 0 0.659690 0.916514 0.481931 10 1 0 1.010321 1.936414 0.615289 11 1 0 0.515757 0.483096 1.464630 12 6 0 1.696838 0.135298 -0.287464 13 1 0 1.955200 0.539013 -1.252203 14 6 0 2.276028 -0.969596 0.133034 15 1 0 3.007738 -1.486049 -0.458724 16 1 0 2.043922 -1.401662 1.089020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080438 1.9301992 1.6595864 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 217.6660767289 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) = -231.692661198 A.U. after 9 cycles Convg = 0.3427D-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 0.000004296 -0.000027528 0.000018104 2 1 0.000004434 -0.000000007 0.000000593 3 1 0.000009311 0.000013593 0.000003378 4 6 -0.000013701 -0.000001204 -0.000025950 5 1 0.000001466 0.000014252 0.000001087 6 6 0.000044214 0.000023231 0.000033696 7 1 -0.000005122 -0.000004371 -0.000002490 8 1 -0.000010169 0.000001337 -0.000009497 9 6 -0.000050105 -0.000011238 -0.000000974 10 1 0.000005059 0.000000778 -0.000002671 11 1 0.000010852 0.000003413 -0.000001283 12 6 0.000013273 -0.000022653 -0.000033007 13 1 0.000003258 0.000009163 0.000004457 14 6 -0.000020612 0.000003475 0.000000437 15 1 0.000004358 0.000000919 0.000008924 16 1 -0.000000812 -0.000003161 0.000005195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050105 RMS 0.000015561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043636 RMS 0.000009142 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 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03034 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22849 0.26985 0.28538 0.31572 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48009156D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86974 0.10240 0.02273 0.00886 -0.00373 Iteration 1 RMS(Cart)= 0.00049146 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R3 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R4 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R5 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R6 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R7 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R8 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R9 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R12 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R13 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 A1 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A2 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A3 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A4 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A5 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A6 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A7 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A8 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A12 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A13 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A14 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A15 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A16 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A17 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A18 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A19 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A20 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A21 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A22 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A23 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 D1 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D2 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D3 3.13555 0.00002 0.00016 0.00036 0.00051 3.13606 D4 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D5 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D6 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D7 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D8 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D9 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D10 -1.01545 0.00000 -0.00067 -0.00031 -0.00099 -1.01644 D11 -3.00199 0.00000 0.00017 0.00038 0.00054 -3.00145 D12 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D13 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D14 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D15 -3.07015 -0.00001 0.00018 0.00028 0.00045 -3.06969 D16 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D17 -0.87792 0.00001 0.00016 0.00046 0.00062 -0.87729 D18 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D19 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D20 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D21 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D22 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D23 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D24 -3.06850 -0.00001 0.00048 -0.00046 0.00003 -3.06847 D25 0.07848 0.00000 0.00060 -0.00003 0.00058 0.07906 D26 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D27 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D28 0.00335 0.00000 -0.00004 0.00007 0.00004 0.00338 D29 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.610525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2635 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7758 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9606 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9143 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5298 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5492 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7234 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.738 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.775 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5309 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6453 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3261 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4634 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1939 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8673 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.064 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2758 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3003 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0243 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6747 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8438 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7797 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3762 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4166 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4375 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6537 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6328 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5285 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.5848 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8781 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.4122 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.6442 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.1813 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.0015 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6864 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6641 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7784 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.9065 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.556 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.301 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0142 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6353 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4576 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2338 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5256 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.783 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.812 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.4965 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8706 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3243 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1917 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -180.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164189 -0.308312 0.006790 2 1 0 -0.193467 -0.357667 1.078738 3 1 0 0.749686 -0.628935 -0.459293 4 6 0 -1.190742 0.122388 -0.695564 5 1 0 -2.091330 0.429966 -0.195450 6 6 0 -1.221731 0.206119 -2.201393 7 1 0 -1.360890 1.239660 -2.508604 8 1 0 -0.273760 -0.130232 -2.606462 9 6 0 -2.370133 -0.649501 -2.802506 10 1 0 -2.257440 -0.666228 -3.883220 11 1 0 -2.281354 -1.667909 -2.443023 12 6 0 -3.728445 -0.089468 -2.457114 13 1 0 -3.930302 0.897303 -2.839210 14 6 0 -4.641405 -0.709973 -1.739795 15 1 0 -5.592341 -0.261673 -1.522881 16 1 0 -4.475939 -1.694357 -1.342214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074802 1.824462 0.000000 4 C 1.316288 2.091209 2.094175 0.000000 5 H 2.073602 2.417810 3.043396 1.075071 0.000000 6 C 2.501821 3.483452 2.760202 1.508474 2.197753 7 H 3.186772 4.096749 3.485090 2.136437 2.557308 8 H 2.621603 3.693084 2.430325 2.134526 3.070889 9 C 3.588139 4.459495 3.901838 2.534952 2.835440 10 H 4.431928 5.382957 4.557135 3.452668 3.850829 11 H 3.511763 4.298698 3.768535 2.729141 3.080385 12 C 4.338506 5.007020 4.933150 3.096430 2.839909 13 H 4.872046 5.557806 5.467696 3.563833 3.254181 14 C 4.822589 5.277538 5.541672 3.700044 3.191763 15 H 5.639761 5.993787 6.441072 4.495112 3.807561 16 H 4.725688 5.097776 5.405723 3.809363 3.393255 6 7 8 9 10 6 C 0.000000 7 H 1.087176 0.000000 8 H 1.084372 1.751580 0.000000 9 C 1.553142 2.161915 2.168606 0.000000 10 H 2.159219 2.515110 2.419171 1.086703 0.000000 11 H 2.166372 3.050493 2.534087 1.083634 1.754453 12 C 2.537002 2.715611 3.458152 1.509286 2.128448 13 H 2.867212 2.613118 3.805299 2.197288 2.516556 14 C 3.570220 3.892803 4.490383 2.508324 3.206163 15 H 4.447633 4.596827 5.429431 3.488620 4.105659 16 H 3.865213 4.435364 4.658661 2.767417 3.526402 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.075111 1.077247 0.000000 14 C 2.642350 1.316461 2.073093 0.000000 15 H 3.713057 2.092022 2.416262 1.073453 0.000000 16 H 2.455338 2.092229 3.042272 1.074460 1.825261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537829 -0.683556 0.181271 2 1 0 -2.954658 -1.671220 0.125247 3 1 0 -3.142829 0.061234 0.665484 4 6 0 -1.352444 -0.402182 -0.317031 5 1 0 -0.772564 -1.174215 -0.789770 6 6 0 -0.702876 0.958171 -0.262334 7 1 0 -0.536471 1.326148 -1.271716 8 1 0 -1.362860 1.659353 0.236292 9 6 0 0.659690 0.916514 0.481931 10 1 0 1.010321 1.936414 0.615289 11 1 0 0.515757 0.483096 1.464630 12 6 0 1.696838 0.135298 -0.287464 13 1 0 1.955200 0.539013 -1.252203 14 6 0 2.276028 -0.969596 0.133034 15 1 0 3.007738 -1.486049 -0.458724 16 1 0 2.043922 -1.401662 1.089020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080438 1.9301992 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195736 0.396780 0.399802 0.544566 -0.038967 -0.080368 2 H 0.396780 0.467845 -0.021970 -0.051777 -0.001941 0.002671 3 H 0.399802 -0.021970 0.472544 -0.054823 0.002189 -0.001841 4 C 0.544566 -0.051777 -0.054823 5.290744 0.394983 0.265666 5 H -0.038967 -0.001941 0.002189 0.394983 0.441859 -0.039525 6 C -0.080368 0.002671 -0.001841 0.265666 -0.039525 5.462642 7 H 0.000662 -0.000066 0.000083 -0.048376 -0.000047 0.383749 8 H 0.001973 0.000058 0.002397 -0.050619 0.002173 0.393969 9 C 0.000544 -0.000070 0.000013 -0.090468 -0.001729 0.248828 10 H -0.000026 0.000001 -0.000001 0.004086 0.000020 -0.044838 11 H 0.000861 -0.000011 0.000046 -0.000313 0.000339 -0.041343 12 C 0.000198 0.000001 -0.000001 -0.000178 0.004264 -0.091484 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 14 C 0.000054 0.000000 0.000000 0.000108 0.001674 0.000618 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 7 8 9 10 11 12 1 C 0.000662 0.001973 0.000544 -0.000026 0.000861 0.000198 2 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 3 H 0.000083 0.002397 0.000013 -0.000001 0.000046 -0.000001 4 C -0.048376 -0.050619 -0.090468 0.004086 -0.000313 -0.000178 5 H -0.000047 0.002173 -0.001729 0.000020 0.000339 0.004264 6 C 0.383749 0.393969 0.248828 -0.044838 -0.041343 -0.091484 7 H 0.514265 -0.023284 -0.048720 -0.000460 0.003157 -0.001454 8 H -0.023284 0.491677 -0.037506 -0.002191 -0.000747 0.003526 9 C -0.048720 -0.037506 5.455954 0.386859 0.388738 0.270173 10 H -0.000460 -0.002191 0.386859 0.503814 -0.021919 -0.048694 11 H 0.003157 -0.000747 0.388738 -0.021919 0.489429 -0.048867 12 C -0.001454 0.003526 0.270173 -0.048694 -0.048867 5.288933 13 H 0.001978 -0.000037 -0.040623 -0.000653 0.002209 0.397754 14 C 0.000180 -0.000048 -0.078910 0.001058 0.001851 0.541972 15 H 0.000000 0.000001 0.002580 -0.000063 0.000054 -0.051580 16 H 0.000006 0.000000 -0.001787 0.000055 0.002248 -0.054382 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000108 0.000002 0.000066 5 H 0.000078 0.001674 0.000035 0.000050 6 C 0.000039 0.000618 -0.000071 0.000001 7 H 0.001978 0.000180 0.000000 0.000006 8 H -0.000037 -0.000048 0.000001 0.000000 9 C -0.040623 -0.078910 0.002580 -0.001787 10 H -0.000653 0.001058 -0.000063 0.000055 11 H 0.002209 0.001851 0.000054 0.002248 12 C 0.397754 0.541972 -0.051580 -0.054382 13 H 0.460386 -0.041053 -0.002096 0.002299 14 C -0.041053 5.195653 0.395994 0.399413 15 H -0.002096 0.395994 0.466345 -0.021368 16 H 0.002299 0.399413 -0.021368 0.464950 Mulliken atomic charges: 1 1 C -0.421820 2 H 0.208478 3 H 0.201564 4 C -0.203821 5 H 0.234545 6 C -0.458712 7 H 0.218325 8 H 0.218661 9 C -0.453875 10 H 0.222954 11 H 0.224268 12 C -0.210180 13 H 0.219565 14 C -0.418563 15 H 0.210167 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011778 4 C 0.030724 6 C -0.021726 9 C -0.006653 12 C 0.009385 14 C 0.000049 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= -0.0513 Tot= 0.3409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= -2.1000 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= -2.1000 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= -0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= 1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= 0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8324 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2330 XXXZ= -30.2735 YYYX= 2.8125 YYYZ= 1.4230 ZZZX= -2.5768 ZZZY= -2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= 1.2983 YYXZ= 0.0228 ZZXY= -3.3569 N-N= 2.176660767289D+02 E-N=-9.735491329220D+02 KE= 2.312812571484D+02 B after Tr= -4.169731 -0.467646 -3.113469 Rot= -0.187464 0.109724 0.717557 -0.661762 Ang= 201.61 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07348276 B2=1.07480247 B3=1.31628777 B4=1.07507076 B5=1.50847357 B6=1.08717551 B7=1.08437171 B8=1.55314194 B9=1.08670345 B10=1.08363446 B11=1.50928565 B12=1.07724653 B13=1.31646084 B14=1.07345332 B15=1.0744597 A1=116.26350685 A2=121.96062127 A3=119.91434233 A4=124.52983966 A5=109.72343494 A6=109.73803081 A7=111.77502702 A8=108.4633796 A9=109.19391622 A10=111.86730066 A11=115.30027974 A12=125.02427022 A13=121.84384815 A14=121.77968508 D1=179.93337251 D2=179.65365359 D3=0.63277389 D4=-118.5284856 D5=-0.58482384 D6=120.87807208 D7=-172.0015464 D8=-54.68639715 D9=67.66408969 D10=62.45763925 D11=-117.2338023 D12=179.87060488 D13=-0.32429685 1|1|UNPC-CHWS-LAP47|FOpt|RHF|3-21G|C6H10|HY08|10-Feb-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.1641887748,-0.3 08311656,0.0067899912|H,-0.1934665572,-0.3576666429,1.0787378121|H,0.7 496863378,-0.6289348019,-0.4592930855|C,-1.1907415615,0.1223880068,-0. 6955636747|H,-2.0913296228,0.4299663687,-0.1954498507|C,-1.2217311768, 0.2061190039,-2.2013927718|H,-1.3608904664,1.2396597963,-2.5086039625| H,-0.2737601242,-0.1302320754,-2.6064617072|C,-2.3701332941,-0.6495012 057,-2.8025055142|H,-2.2574395327,-0.6662275769,-3.8832204337|H,-2.281 3541201,-1.6679088353,-2.4430228289|C,-3.7284447491,-0.0894676062,-2.4 571136529|H,-3.9303021541,0.8973027558,-2.839210407|C,-4.6414054477,-0 .7099725868,-1.7397953949|H,-5.5923407395,-0.2616733622,-1.5228808776| H,-4.4759394113,-1.6943573584,-1.3422136418||Version=IA32W-G09RevB.01| State=1-A|HF=-231.6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=-0.01 22502,0.0311419,-0.1298581|Quadrupole=0.3295214,-0.4243993,0.0948778,- 1.1931849,-1.1701942,-0.9649193|PG=C01 [X(C6H10)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 10 14:58:09 2011.