Entering Link 1 = C:\G03W\l1.exe PID= 4116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=holly_gauche5_15hexadiene_b3lyp_631gd.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- gauche_15hexadiene_b3lyp_631gd_opt ---------------------------------- 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-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 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 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: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553165202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20574565. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.598730807 A.U. after 14 cycles Convg = 0.2795D-08 -V/T = 2.0096 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18734 -10.18289 -10.18074 -10.18021 -10.17349 Alpha occ. eigenvalues -- -10.16996 -0.80739 -0.75893 -0.70860 -0.62251 Alpha occ. eigenvalues -- -0.56766 -0.54912 -0.46731 -0.45104 -0.43976 Alpha occ. eigenvalues -- -0.42922 -0.38985 -0.37548 -0.35545 -0.33474 Alpha occ. eigenvalues -- -0.32911 -0.24982 -0.24354 Alpha virt. eigenvalues -- 0.01215 0.02540 0.11870 0.12894 0.13210 Alpha virt. eigenvalues -- 0.13671 0.15202 0.18367 0.18845 0.18961 Alpha virt. eigenvalues -- 0.20576 0.21517 0.24799 0.28163 0.29860 Alpha virt. eigenvalues -- 0.34579 0.34980 0.49311 0.51335 0.52677 Alpha virt. eigenvalues -- 0.56378 0.56563 0.58059 0.60504 0.62481 Alpha virt. eigenvalues -- 0.64076 0.66730 0.67653 0.69380 0.71232 Alpha virt. eigenvalues -- 0.73728 0.74760 0.85725 0.86749 0.87312 Alpha virt. eigenvalues -- 0.88820 0.89782 0.90886 0.93905 0.94616 Alpha virt. eigenvalues -- 0.95207 0.97067 0.97606 0.99775 1.05801 Alpha virt. eigenvalues -- 1.11636 1.21627 1.26642 1.28025 1.32703 Alpha virt. eigenvalues -- 1.42511 1.44073 1.49997 1.59193 1.66553 Alpha virt. eigenvalues -- 1.69205 1.69632 1.80975 1.85823 1.87197 Alpha virt. eigenvalues -- 1.91793 1.98126 1.98564 2.01224 2.08972 Alpha virt. eigenvalues -- 2.11272 2.17553 2.18919 2.23135 2.24836 Alpha virt. eigenvalues -- 2.31577 2.33849 2.44086 2.46763 2.52095 Alpha virt. eigenvalues -- 2.56000 2.57817 2.75383 2.81577 2.82388 Alpha virt. eigenvalues -- 2.87223 4.11209 4.12628 4.21101 4.27928 Alpha virt. eigenvalues -- 4.39344 4.52872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024147 0.366833 0.372070 0.668054 -0.043585 -0.037628 2 H 0.366833 0.568305 -0.042203 -0.027308 -0.007072 0.005189 3 H 0.372070 -0.042203 0.572638 -0.036504 0.005812 -0.012817 4 C 0.668054 -0.027308 -0.036504 4.828571 0.368813 0.386906 5 H -0.043585 -0.007072 0.005812 0.368813 0.577314 -0.057278 6 C -0.037628 0.005189 -0.012817 0.386906 -0.057278 5.044982 7 H -0.004087 -0.000201 0.000734 -0.037319 0.001706 0.373148 8 H -0.006367 0.000092 0.005174 -0.035809 0.004274 0.371091 9 C 0.002433 -0.000187 0.000223 -0.045511 -0.005390 0.354103 10 H -0.000142 0.000003 -0.000004 0.005242 0.000315 -0.034358 11 H 0.000666 -0.000020 0.000010 -0.002318 -0.000062 -0.036893 12 C 0.000488 0.000005 0.000005 -0.007583 0.011562 -0.043192 13 H -0.000025 0.000001 -0.000003 -0.000846 0.000102 -0.001264 14 C 0.000026 -0.000001 0.000000 -0.000524 0.001925 0.001753 15 H 0.000001 0.000000 0.000000 -0.000002 0.000032 -0.000190 16 H -0.000001 0.000000 0.000000 -0.000031 -0.000003 0.000351 7 8 9 10 11 12 1 C -0.004087 -0.006367 0.002433 -0.000142 0.000666 0.000488 2 H -0.000201 0.000092 -0.000187 0.000003 -0.000020 0.000005 3 H 0.000734 0.005174 0.000223 -0.000004 0.000010 0.000005 4 C -0.037319 -0.035809 -0.045511 0.005242 -0.002318 -0.007583 5 H 0.001706 0.004274 -0.005390 0.000315 -0.000062 0.011562 6 C 0.373148 0.371091 0.354103 -0.034358 -0.036893 -0.043192 7 H 0.586284 -0.033686 -0.041249 -0.003449 0.005900 -0.006100 8 H -0.033686 0.580950 -0.031174 -0.001968 -0.003245 0.004450 9 C -0.041249 -0.031174 5.036991 0.365550 0.374470 0.390192 10 H -0.003449 -0.001968 0.365550 0.586393 -0.033382 -0.034705 11 H 0.005900 -0.003245 0.374470 -0.033382 0.576086 -0.036875 12 C -0.006100 0.004450 0.390192 -0.034705 -0.036875 4.813198 13 H 0.003567 0.000065 -0.056482 0.001587 0.004437 0.371480 14 C 0.000224 -0.000170 -0.037083 -0.003431 -0.007479 0.668171 15 H 0.000004 0.000003 0.005136 -0.000197 0.000092 -0.026722 16 H 0.000008 -0.000003 -0.013099 0.000696 0.005310 -0.036423 13 14 15 16 1 C -0.000025 0.000026 0.000001 -0.000001 2 H 0.000001 -0.000001 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C -0.000846 -0.000524 -0.000002 -0.000031 5 H 0.000102 0.001925 0.000032 -0.000003 6 C -0.001264 0.001753 -0.000190 0.000351 7 H 0.003567 0.000224 0.000004 0.000008 8 H 0.000065 -0.000170 0.000003 -0.000003 9 C -0.056482 -0.037083 0.005136 -0.013099 10 H 0.001587 -0.003431 -0.000197 0.000696 11 H 0.004437 -0.007479 0.000092 0.005310 12 C 0.371480 0.668171 -0.026722 -0.036423 13 H 0.592324 -0.046486 -0.007356 0.006026 14 C -0.046486 5.024122 0.366075 0.373097 15 H -0.007356 0.366075 0.567039 -0.041833 16 H 0.006026 0.373097 -0.041833 0.567947 Mulliken atomic charges: 1 1 C -0.342884 2 H 0.136563 3 H 0.134865 4 C -0.063831 5 H 0.141535 6 C -0.313902 7 H 0.154517 8 H 0.146323 9 C -0.298922 10 H 0.151851 11 H 0.153304 12 C -0.067951 13 H 0.132873 14 C -0.340219 15 H 0.137918 16 H 0.137959 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071455 2 H 0.000000 3 H 0.000000 4 C 0.077704 5 H 0.000000 6 C -0.013062 7 H 0.000000 8 H 0.000000 9 C 0.006233 10 H 0.000000 11 H 0.000000 12 C 0.064922 13 H 0.000000 14 C -0.064342 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 804.9723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1217 Y= 0.3659 Z= 0.0830 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9693 YY= -37.0160 ZZ= -38.1062 XY= 1.1376 XZ= 0.0786 YZ= -0.4298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9388 YY= 1.0145 ZZ= -0.0756 XY= 1.1376 XZ= 0.0786 YZ= -0.4298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6173 YYY= 0.4899 ZZZ= 0.7598 XYY= 1.8375 XXY= -2.8129 XXZ= -2.9921 XZZ= -5.0518 YZZ= 1.0580 YYZ= 0.3641 XYZ= 1.6338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.8830 YYYY= -187.7932 ZZZZ= -80.7818 XXXY= 15.9964 XXXZ= 0.7470 YYYX= -4.6804 YYYZ= -1.0841 ZZZX= 2.5764 ZZZY= -0.4683 XXYY= -160.2682 XXZZ= -156.9121 YYZZ= -47.2286 XXYZ= -2.1070 YYXZ= -3.9669 ZZXY= 3.7163 N-N= 2.158553165202D+02 E-N=-9.738516600204D+02 KE= 2.323621352429D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038252428 -0.000785090 -0.013432880 2 1 0.004860221 0.000333621 0.012073142 3 1 0.012671788 -0.000419966 -0.002264968 4 6 0.048512846 0.001581507 -0.009649831 5 1 -0.012262694 0.000527258 0.003376020 6 6 -0.024865289 -0.017320782 0.029728691 7 1 0.001068892 0.017757850 -0.008487430 8 1 0.016484375 -0.004252284 -0.005607310 9 6 -0.006392500 0.038360456 0.017782543 10 1 0.000032000 -0.002131330 -0.019637907 11 1 -0.001492413 -0.017076272 0.002942293 12 6 -0.016372367 -0.046957581 -0.006756909 13 1 0.002958645 0.013418865 0.000117567 14 6 0.029649373 0.027374611 -0.003428814 15 1 -0.012516021 0.001546211 0.003390583 16 1 -0.004084427 -0.011957075 -0.000144791 ------------------------------------------------------------------- Cartesian Forces: Max 0.048512846 RMS 0.017261456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019757089 RMS 0.008275306 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53834432D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.07796456 RMS(Int)= 0.00199756 Iteration 2 RMS(Cart)= 0.00270205 RMS(Int)= 0.00022683 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00022681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01207 0.00000 0.03089 0.03089 2.05289 R2 2.02201 0.01211 0.00000 0.03097 0.03097 2.05298 R3 2.56096 -0.01976 0.00000 -0.03532 -0.03532 2.52563 R4 2.02201 0.01231 0.00000 0.03149 0.03149 2.05349 R5 2.91018 -0.00990 0.00000 -0.03265 -0.03265 2.87752 R6 2.02201 0.01957 0.00000 0.05007 0.05007 2.07207 R7 2.02201 0.01733 0.00000 0.04434 0.04434 2.06635 R8 2.91018 0.00741 0.00000 0.02444 0.02444 2.93462 R9 2.02201 0.01964 0.00000 0.05024 0.05024 2.07224 R10 2.02201 0.01708 0.00000 0.04369 0.04369 2.06570 R11 2.91018 -0.00979 0.00000 -0.03231 -0.03231 2.87787 R12 2.02201 0.01332 0.00000 0.03407 0.03407 2.05608 R13 2.56096 -0.01973 0.00000 -0.03528 -0.03528 2.52568 R14 2.02201 0.01208 0.00000 0.03090 0.03090 2.05290 R15 2.02201 0.01191 0.00000 0.03047 0.03047 2.05248 A1 2.09440 -0.00622 0.00000 -0.03520 -0.03520 2.05920 A2 2.09440 0.00360 0.00000 0.02037 0.02037 2.11476 A3 2.09440 0.00262 0.00000 0.01482 0.01482 2.10922 A4 2.09440 -0.00368 0.00000 -0.01082 -0.01082 2.08358 A5 2.09440 0.01384 0.00000 0.05831 0.05831 2.15271 A6 2.09440 -0.01016 0.00000 -0.04749 -0.04750 2.04690 A7 1.91063 -0.00215 0.00000 0.00273 0.00228 1.91291 A8 1.91063 -0.00585 0.00000 -0.02846 -0.02906 1.88157 A9 1.91063 0.01336 0.00000 0.06557 0.06513 1.97576 A10 1.91063 -0.00007 0.00000 -0.03093 -0.03121 1.87942 A11 1.91063 -0.00428 0.00000 -0.01407 -0.01466 1.89597 A12 1.91063 -0.00100 0.00000 0.00516 0.00528 1.91591 A13 1.91063 -0.00282 0.00000 -0.00714 -0.00713 1.90350 A14 1.91063 -0.00259 0.00000 -0.00185 -0.00223 1.90841 A15 1.91063 0.01364 0.00000 0.06620 0.06581 1.97644 A16 1.91063 0.00019 0.00000 -0.02801 -0.02837 1.88226 A17 1.91063 -0.00449 0.00000 -0.01870 -0.01907 1.89156 A18 1.91063 -0.00393 0.00000 -0.01049 -0.01124 1.89939 A19 2.09440 -0.01075 0.00000 -0.04985 -0.04987 2.04452 A20 2.09440 0.01517 0.00000 0.06392 0.06390 2.15830 A21 2.09440 -0.00442 0.00000 -0.01407 -0.01409 2.08030 A22 2.09440 0.00383 0.00000 0.02164 0.02164 2.11604 A23 2.09440 0.00229 0.00000 0.01298 0.01298 2.10737 A24 2.09440 -0.00612 0.00000 -0.03462 -0.03462 2.05978 D1 0.00000 -0.00033 0.00000 -0.00839 -0.00841 -0.00841 D2 3.14159 -0.00025 0.00000 -0.00534 -0.00533 3.13627 D3 3.14159 -0.00041 0.00000 -0.01014 -0.01016 3.13143 D4 0.00000 -0.00032 0.00000 -0.00710 -0.00708 -0.00708 D5 -1.57080 0.00156 0.00000 -0.00883 -0.00870 -1.57950 D6 0.52360 -0.00342 0.00000 -0.06247 -0.06213 0.46147 D7 2.61799 -0.00005 0.00000 -0.03342 -0.03386 2.58413 D8 1.57080 0.00164 0.00000 -0.00579 -0.00568 1.56512 D9 -2.61799 -0.00334 0.00000 -0.05943 -0.05911 -2.67710 D10 -0.52360 0.00003 0.00000 -0.03038 -0.03084 -0.55444 D11 3.14159 0.00280 0.00000 0.05766 0.05753 -3.08406 D12 -1.04720 -0.00028 0.00000 0.01785 0.01750 -1.02970 D13 1.04720 0.00167 0.00000 0.04440 0.04425 1.09145 D14 1.04720 -0.00012 0.00000 0.02279 0.02287 1.07007 D15 3.14159 -0.00319 0.00000 -0.01703 -0.01716 3.12443 D16 -1.04720 -0.00124 0.00000 0.00952 0.00959 -1.03761 D17 -1.04720 0.00320 0.00000 0.06612 0.06640 -0.98080 D18 1.04720 0.00012 0.00000 0.02631 0.02637 1.07356 D19 3.14159 0.00207 0.00000 0.05286 0.05312 -3.08847 D20 0.52360 0.00081 0.00000 0.04991 0.04976 0.57336 D21 -2.61799 0.00047 0.00000 0.03760 0.03755 -2.58044 D22 -1.57080 -0.00133 0.00000 0.02957 0.02974 -1.54106 D23 1.57080 -0.00168 0.00000 0.01726 0.01753 1.58833 D24 2.61799 0.00359 0.00000 0.08175 0.08157 2.69957 D25 -0.52360 0.00325 0.00000 0.06944 0.06936 -0.45424 D26 3.14159 0.00076 0.00000 0.02003 0.02010 -3.12149 D27 0.00000 0.00076 0.00000 0.02008 0.02015 0.02015 D28 0.00000 0.00042 0.00000 0.00772 0.00765 0.00765 D29 3.14159 0.00042 0.00000 0.00777 0.00770 -3.13389 Item Value Threshold Converged? Maximum Force 0.019757 0.000450 NO RMS Force 0.008275 0.000300 NO Maximum Displacement 0.196280 0.001800 NO RMS Displacement 0.076732 0.001200 NO Predicted change in Energy=-8.386554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071293 -0.016977 0.010941 2 1 0 0.099460 -0.012812 1.096911 3 1 0 1.016629 -0.049855 -0.523379 4 6 0 -1.089325 0.015283 -0.651008 5 1 0 -2.021163 0.038260 -0.092454 6 6 0 -1.186294 0.017985 -2.170635 7 1 0 -1.189989 1.051397 -2.537166 8 1 0 -0.290535 -0.470646 -2.563722 9 6 0 -2.454538 -0.702160 -2.704068 10 1 0 -2.426438 -0.711987 -3.800248 11 1 0 -2.453681 -1.739597 -2.359630 12 6 0 -3.752529 -0.038941 -2.262946 13 1 0 -3.741654 1.042418 -2.143134 14 6 0 -4.886134 -0.708835 -2.033826 15 1 0 -5.795343 -0.193132 -1.737945 16 1 0 -4.923540 -1.789220 -2.138894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086344 0.000000 3 H 1.086388 1.862233 0.000000 4 C 1.336507 2.114053 2.110823 0.000000 5 H 2.095737 2.431921 3.069470 1.086662 0.000000 6 C 2.518337 3.511548 2.751532 1.522720 2.239699 7 H 3.037285 4.000217 3.183906 2.154358 2.773791 8 H 2.639247 3.709710 2.459420 2.129006 3.059612 9 C 3.771017 4.630934 4.150893 2.567798 2.748920 10 H 4.609431 5.554383 4.799062 3.497785 3.804583 11 H 3.868141 4.631197 4.274354 2.803651 2.913406 12 C 4.448894 5.111472 5.076523 3.113509 2.777521 13 H 4.505654 5.134740 5.143727 3.211899 2.858970 14 C 5.407016 5.928078 6.128485 4.105155 3.540499 15 H 6.124300 6.543518 6.920886 4.834405 4.123787 16 H 5.719352 6.233505 6.396943 4.491240 3.993919 6 7 8 9 10 6 C 0.000000 7 H 1.096495 0.000000 8 H 1.093463 1.768146 0.000000 9 C 1.552933 2.168387 2.180873 0.000000 10 H 2.174041 2.496739 2.479783 1.096584 0.000000 11 H 2.175105 3.068890 2.516166 1.093121 1.769775 12 C 2.568526 2.798329 3.501748 1.522901 2.138880 13 H 2.753195 2.581925 3.791633 2.239390 2.748410 14 C 3.773036 4.124714 4.632176 2.522286 3.028261 15 H 4.634126 4.837034 5.573314 3.514751 3.983945 16 H 4.151385 4.708198 4.835685 2.756282 3.186855 11 12 13 14 15 11 H 0.000000 12 C 2.142099 0.000000 13 H 3.073329 1.088030 0.000000 14 C 2.661850 1.336531 2.094916 0.000000 15 H 3.734267 2.114826 2.430720 1.086349 0.000000 16 H 2.480199 2.109533 3.068395 1.086126 1.862336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.758398 -0.598175 -0.136835 2 1 0 3.216350 -1.577781 -0.240738 3 1 0 3.401636 0.274824 -0.202834 4 6 0 1.443614 -0.467083 0.064184 5 1 0 0.821082 -1.356195 0.116798 6 6 0 0.751487 0.879892 0.223228 7 1 0 0.728222 1.158602 1.283454 8 1 0 1.350299 1.627812 -0.303745 9 6 0 -0.701696 0.889502 -0.324285 10 1 0 -1.113226 1.901562 -0.230080 11 1 0 -0.690287 0.630008 -1.386098 12 6 0 -1.625946 -0.074693 0.407369 13 1 0 -1.436730 -0.236314 1.466561 14 6 0 -2.647341 -0.708801 -0.176561 15 1 0 -3.293741 -1.374911 0.387901 16 1 0 -2.854702 -0.571453 -1.233825 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975513 1.6562414 1.4885554 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8291051461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20574570. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.607609348 A.U. after 13 cycles Convg = 0.3059D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007323528 -0.000790566 -0.001182588 2 1 0.002086853 0.000283149 0.000119218 3 1 0.002289931 -0.000285678 0.001459084 4 6 0.006738266 -0.000153228 -0.005966181 5 1 -0.002540063 0.001176565 0.000287635 6 6 -0.007679575 -0.005922960 0.008511189 7 1 0.000228609 0.002007337 -0.001414035 8 1 0.001260306 0.001305474 -0.003686747 9 6 -0.001036915 0.010380270 0.006550806 10 1 0.002176618 -0.000749626 -0.001672205 11 1 0.000054927 -0.002988153 -0.001821318 12 6 0.001713526 -0.009110075 -0.000901448 13 1 0.000701163 0.002336287 -0.001383467 14 6 0.004781871 0.005448551 0.000612513 15 1 -0.001175312 -0.001642367 -0.000320782 16 1 -0.002276677 -0.001294979 0.000808326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010380270 RMS 0.003756327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005780002 RMS 0.001910835 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00237 0.00240 0.01237 0.01239 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03897 Eigenvalues --- 0.03913 0.05188 0.05283 0.09307 0.09415 Eigenvalues --- 0.12810 0.12920 0.14986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20295 0.21997 Eigenvalues --- 0.22000 0.22908 0.27531 0.28519 0.29275 Eigenvalues --- 0.36848 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38566 Eigenvalues --- 0.53748 0.539321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.12044245D-03. Quartic linear search produced a step of 0.23531. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.09557876 RMS(Int)= 0.00449179 Iteration 2 RMS(Cart)= 0.00577580 RMS(Int)= 0.00007079 Iteration 3 RMS(Cart)= 0.00001620 RMS(Int)= 0.00006950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05289 0.00018 0.00727 -0.00276 0.00450 2.05740 R2 2.05298 0.00128 0.00729 -0.00029 0.00700 2.05998 R3 2.52563 -0.00234 -0.00831 -0.00004 -0.00836 2.51728 R4 2.05349 0.00235 0.00741 0.00207 0.00948 2.06297 R5 2.87752 -0.00519 -0.00768 -0.01183 -0.01952 2.85801 R6 2.07207 0.00237 0.01178 0.00020 0.01198 2.08405 R7 2.06635 0.00177 0.01043 -0.00055 0.00988 2.07623 R8 2.93462 -0.00578 0.00575 -0.01943 -0.01367 2.92094 R9 2.07224 0.00173 0.01182 -0.00124 0.01058 2.08283 R10 2.06570 0.00226 0.01028 0.00061 0.01089 2.07659 R11 2.87787 -0.00540 -0.00760 -0.01248 -0.02009 2.85778 R12 2.05608 0.00218 0.00802 0.00141 0.00942 2.06550 R13 2.52568 -0.00220 -0.00830 0.00018 -0.00812 2.51755 R14 2.05290 0.00011 0.00727 -0.00290 0.00437 2.05727 R15 2.05248 0.00129 0.00717 -0.00022 0.00695 2.05944 A1 2.05920 -0.00306 -0.00828 -0.01219 -0.02047 2.03873 A2 2.11476 0.00119 0.00479 0.00407 0.00886 2.12362 A3 2.10922 0.00187 0.00349 0.00813 0.01161 2.12083 A4 2.08358 -0.00100 -0.00255 -0.00115 -0.00370 2.07987 A5 2.15271 0.00421 0.01372 0.00992 0.02363 2.17634 A6 2.04690 -0.00321 -0.01118 -0.00875 -0.01994 2.02696 A7 1.91291 0.00006 0.00054 -0.00001 0.00045 1.91337 A8 1.88157 0.00214 -0.00684 0.02325 0.01624 1.89782 A9 1.97576 -0.00051 0.01533 -0.00529 0.00988 1.98564 A10 1.87942 -0.00108 -0.00734 -0.01180 -0.01926 1.86017 A11 1.89597 0.00037 -0.00345 -0.00080 -0.00442 1.89155 A12 1.91591 -0.00103 0.00124 -0.00579 -0.00470 1.91122 A13 1.90350 -0.00100 -0.00168 -0.00924 -0.01094 1.89256 A14 1.90841 0.00044 -0.00052 0.00392 0.00318 1.91158 A15 1.97644 -0.00039 0.01549 -0.00516 0.01018 1.98662 A16 1.88226 -0.00099 -0.00668 -0.01109 -0.01788 1.86438 A17 1.89156 0.00125 -0.00449 0.01044 0.00592 1.89748 A18 1.89939 0.00065 -0.00265 0.01073 0.00782 1.90721 A19 2.04452 -0.00328 -0.01174 -0.00886 -0.02061 2.02391 A20 2.15830 0.00430 0.01504 0.00968 0.02469 2.18299 A21 2.08030 -0.00103 -0.00332 -0.00091 -0.00425 2.07605 A22 2.11604 0.00109 0.00509 0.00342 0.00851 2.12455 A23 2.10737 0.00191 0.00305 0.00854 0.01159 2.11896 A24 2.05978 -0.00300 -0.00815 -0.01196 -0.02010 2.03967 D1 -0.00841 -0.00023 -0.00198 -0.00339 -0.00536 -0.01376 D2 3.13627 -0.00038 -0.00125 -0.01219 -0.01345 3.12281 D3 3.13143 -0.00012 -0.00239 -0.00007 -0.00244 3.12899 D4 -0.00708 -0.00027 -0.00167 -0.00886 -0.01054 -0.01762 D5 -1.57950 -0.00057 -0.00205 -0.10153 -0.10354 -1.68304 D6 0.46147 -0.00062 -0.01462 -0.10251 -0.11714 0.34433 D7 2.58413 -0.00074 -0.00797 -0.09690 -0.10493 2.47920 D8 1.56512 -0.00072 -0.00134 -0.11016 -0.11144 1.45368 D9 -2.67710 -0.00077 -0.01391 -0.11114 -0.12504 -2.80214 D10 -0.55444 -0.00089 -0.00726 -0.10554 -0.11283 -0.66727 D11 -3.08406 0.00034 0.01354 0.01977 0.03325 -3.05081 D12 -1.02970 -0.00118 0.00412 0.00332 0.00736 -1.02233 D13 1.09145 -0.00029 0.01041 0.01640 0.02682 1.11827 D14 1.07007 0.00034 0.00538 0.02387 0.02928 1.09934 D15 3.12443 -0.00118 -0.00404 0.00742 0.00339 3.12781 D16 -1.03761 -0.00029 0.00226 0.02051 0.02284 -1.01477 D17 -0.98080 0.00200 0.01562 0.04183 0.05745 -0.92334 D18 1.07356 0.00049 0.00620 0.02538 0.03156 1.10513 D19 -3.08847 0.00137 0.01250 0.03846 0.05102 -3.03745 D20 0.57336 0.00053 0.01171 0.13105 0.14269 0.71605 D21 -2.58044 0.00035 0.00884 0.12230 0.13113 -2.44931 D22 -1.54106 0.00118 0.00700 0.13875 0.14575 -1.39531 D23 1.58833 0.00099 0.00412 0.13000 0.13418 1.72251 D24 2.69957 0.00130 0.01920 0.14031 0.15948 2.85905 D25 -0.45424 0.00112 0.01632 0.13156 0.14792 -0.30631 D26 -3.12149 0.00049 0.00473 0.01381 0.01858 -3.10291 D27 0.02015 0.00039 0.00474 0.01102 0.01581 0.03596 D28 0.00765 0.00029 0.00180 0.00485 0.00660 0.01426 D29 -3.13389 0.00019 0.00181 0.00206 0.00383 -3.13006 Item Value Threshold Converged? Maximum Force 0.005780 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.408432 0.001800 NO RMS Displacement 0.095332 0.001200 NO Predicted change in Energy=-1.836202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040698 -0.090273 0.020176 2 1 0 0.059137 -0.084062 1.108729 3 1 0 0.998707 -0.204893 -0.487155 4 6 0 -1.097006 0.037270 -0.660861 5 1 0 -2.036251 0.137880 -0.113639 6 6 0 -1.199135 0.061108 -2.169612 7 1 0 -1.229769 1.105547 -2.522384 8 1 0 -0.288742 -0.385921 -2.592078 9 6 0 -2.440294 -0.676359 -2.721740 10 1 0 -2.378883 -0.686399 -3.822166 11 1 0 -2.421254 -1.724624 -2.392606 12 6 0 -3.754795 -0.049132 -2.314749 13 1 0 -3.790578 1.043099 -2.335673 14 6 0 -4.849855 -0.723655 -1.967322 15 1 0 -5.779831 -0.215870 -1.717359 16 1 0 -4.855928 -1.812533 -1.922761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088727 0.000000 3 H 1.090093 1.855865 0.000000 4 C 1.332085 2.117272 2.116797 0.000000 5 H 2.093724 2.436000 3.077008 1.091676 0.000000 6 C 2.520967 3.514519 2.780635 1.512391 2.221189 7 H 3.083615 4.032546 3.290215 2.150374 2.718243 8 H 2.649492 3.729358 2.474065 2.135879 3.077469 9 C 3.743918 4.611992 4.128242 2.561428 2.761960 10 H 4.579665 5.533578 4.770981 3.487227 3.814446 11 H 3.814947 4.593814 4.199578 2.803006 2.968305 12 C 4.456381 5.125183 5.095109 3.131557 2.798794 13 H 4.638236 5.287222 5.283158 3.327464 2.972292 14 C 5.316844 5.828325 6.055220 4.045951 3.477750 15 H 6.075636 6.488274 6.889274 4.807194 4.087963 16 H 5.542394 6.027886 6.238768 4.375347 3.876546 6 7 8 9 10 6 C 0.000000 7 H 1.102832 0.000000 8 H 1.098694 1.764898 0.000000 9 C 1.545697 2.163401 2.174935 0.000000 10 H 2.163679 2.494187 2.443786 1.102184 0.000000 11 H 2.175348 3.073491 2.525771 1.098886 1.767300 12 C 2.562150 2.784269 3.493402 1.512272 2.138118 13 H 2.776231 2.568367 3.790870 2.220102 2.682109 14 C 3.739589 4.093788 4.616073 2.525345 3.089909 15 H 4.611293 4.805962 5.562922 3.517575 4.027165 16 H 4.116261 4.692949 4.831397 2.786493 3.318384 11 12 13 14 15 11 H 0.000000 12 C 2.142817 0.000000 13 H 3.088459 1.093017 0.000000 14 C 2.660997 1.332233 2.092647 0.000000 15 H 3.743305 2.117888 2.434018 1.088661 0.000000 16 H 2.481153 2.115593 3.075728 1.089806 1.856103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.728150 -0.623073 -0.143112 2 1 0 3.180474 -1.612863 -0.175448 3 1 0 3.383982 0.224042 -0.344564 4 6 0 1.435597 -0.453313 0.130636 5 1 0 0.811180 -1.329639 0.314785 6 6 0 0.742693 0.888297 0.216048 7 1 0 0.692396 1.212907 1.268824 8 1 0 1.351398 1.634227 -0.313285 9 6 0 -0.690613 0.887164 -0.362581 10 1 0 -1.075474 1.919774 -0.342369 11 1 0 -0.660738 0.579514 -1.417100 12 6 0 -1.652672 -0.004135 0.390408 13 1 0 -1.569669 0.015022 1.480101 14 6 0 -2.586586 -0.770018 -0.171796 15 1 0 -3.275122 -1.364962 0.425816 16 1 0 -2.697843 -0.827556 -1.254380 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2515275 1.6886596 1.5094666 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2205686075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20574716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609603672 A.U. after 13 cycles Convg = 0.5527D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001258484 -0.001055070 0.001287954 2 1 0.000527102 -0.000136170 -0.001331904 3 1 -0.000479456 0.000064150 0.001100972 4 6 -0.002270155 0.000608472 -0.002600259 5 1 0.000423181 0.000968898 -0.000506109 6 6 0.000072451 -0.001370434 0.001964316 7 1 -0.000274160 -0.000758375 0.000503906 8 1 -0.000991822 0.001589516 -0.000994534 9 6 -0.000934554 0.000045626 0.001703634 10 1 0.000819983 0.000339355 0.001264057 11 1 -0.000078180 0.000475767 -0.001538899 12 6 0.003244081 0.000510142 -0.001353877 13 1 -0.000061996 -0.000530736 -0.001221767 14 6 -0.001464874 -0.000657289 0.001702707 15 1 0.000960596 -0.001064235 -0.000067706 16 1 -0.000750680 0.000970384 0.000087510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244081 RMS 0.001162667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002232515 RMS 0.000836775 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.67D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00174 0.00237 0.00239 0.01248 0.01264 Eigenvalues --- 0.02681 0.02681 0.02682 0.02732 0.03761 Eigenvalues --- 0.03814 0.05195 0.05273 0.09408 0.09600 Eigenvalues --- 0.12914 0.12990 0.14998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.20345 0.21969 Eigenvalues --- 0.22003 0.22874 0.27290 0.28519 0.30422 Eigenvalues --- 0.37088 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.39420 Eigenvalues --- 0.53929 0.551991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07789680D-03. Quartic linear search produced a step of 0.75487. Iteration 1 RMS(Cart)= 0.15185185 RMS(Int)= 0.01729506 Iteration 2 RMS(Cart)= 0.02881228 RMS(Int)= 0.00039549 Iteration 3 RMS(Cart)= 0.00059233 RMS(Int)= 0.00004779 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00132 0.00340 -0.00513 -0.00173 2.05567 R2 2.05998 -0.00094 0.00529 -0.00551 -0.00023 2.05975 R3 2.51728 0.00176 -0.00631 0.00724 0.00093 2.51821 R4 2.06297 -0.00053 0.00715 -0.00568 0.00148 2.06444 R5 2.85801 -0.00208 -0.01473 -0.00018 -0.01491 2.84309 R6 2.08405 -0.00087 0.00904 -0.00667 0.00238 2.08643 R7 2.07623 -0.00109 0.00746 -0.00668 0.00079 2.07702 R8 2.92094 -0.00164 -0.01032 0.00526 -0.00506 2.91588 R9 2.08283 -0.00122 0.00799 -0.00700 0.00099 2.08381 R10 2.07659 -0.00092 0.00822 -0.00686 0.00137 2.07796 R11 2.85778 -0.00223 -0.01516 -0.00051 -0.01568 2.84210 R12 2.06550 -0.00051 0.00711 -0.00520 0.00192 2.06742 R13 2.51755 0.00186 -0.00613 0.00735 0.00121 2.51877 R14 2.05727 -0.00134 0.00330 -0.00507 -0.00178 2.05549 R15 2.05944 -0.00096 0.00525 -0.00562 -0.00037 2.05907 A1 2.03873 -0.00090 -0.01545 0.00292 -0.01254 2.02619 A2 2.12362 0.00025 0.00669 -0.00188 0.00480 2.12843 A3 2.12083 0.00065 0.00877 -0.00104 0.00773 2.12856 A4 2.07987 -0.00010 -0.00280 0.00166 -0.00115 2.07872 A5 2.17634 0.00079 0.01784 -0.00552 0.01231 2.18865 A6 2.02696 -0.00069 -0.01505 0.00392 -0.01115 2.01581 A7 1.91337 -0.00009 0.00034 -0.00483 -0.00444 1.90893 A8 1.89782 0.00141 0.01226 0.00399 0.01622 1.91404 A9 1.98564 -0.00110 0.00746 -0.00541 0.00198 1.98762 A10 1.86017 -0.00048 -0.01454 0.00232 -0.01225 1.84792 A11 1.89155 0.00066 -0.00334 0.00332 -0.00005 1.89150 A12 1.91122 -0.00038 -0.00354 0.00107 -0.00268 1.90853 A13 1.89256 -0.00011 -0.00826 0.00088 -0.00740 1.88516 A14 1.91158 0.00038 0.00240 0.00237 0.00461 1.91620 A15 1.98662 -0.00108 0.00769 -0.00571 0.00190 1.98852 A16 1.86438 -0.00041 -0.01350 0.00328 -0.01024 1.85414 A17 1.89748 0.00059 0.00447 -0.00397 0.00054 1.89802 A18 1.90721 0.00066 0.00591 0.00363 0.00942 1.91664 A19 2.02391 -0.00075 -0.01556 0.00376 -0.01184 2.01206 A20 2.18299 0.00088 0.01864 -0.00489 0.01371 2.19670 A21 2.07605 -0.00013 -0.00321 0.00158 -0.00167 2.07438 A22 2.12455 0.00018 0.00642 -0.00210 0.00432 2.12887 A23 2.11896 0.00069 0.00875 -0.00086 0.00788 2.12684 A24 2.03967 -0.00087 -0.01518 0.00298 -0.01220 2.02747 D1 -0.01376 0.00003 -0.00404 0.00271 -0.00134 -0.01510 D2 3.12281 0.00009 -0.01016 0.01879 0.00864 3.13145 D3 3.12899 -0.00003 -0.00184 -0.00375 -0.00560 3.12339 D4 -0.01762 0.00003 -0.00796 0.01233 0.00437 -0.01325 D5 -1.68304 -0.00072 -0.07816 -0.13345 -0.21158 -1.89462 D6 0.34433 -0.00055 -0.08842 -0.13110 -0.21962 0.12471 D7 2.47920 -0.00075 -0.07921 -0.13047 -0.20961 2.26959 D8 1.45368 -0.00066 -0.08412 -0.11781 -0.20190 1.25177 D9 -2.80214 -0.00049 -0.09439 -0.11546 -0.20994 -3.01208 D10 -0.66727 -0.00069 -0.08517 -0.11483 -0.19993 -0.86720 D11 -3.05081 -0.00018 0.02510 0.00931 0.03439 -3.01641 D12 -1.02233 -0.00053 0.00556 0.01501 0.02057 -1.00176 D13 1.11827 -0.00014 0.02024 0.01748 0.03776 1.15603 D14 1.09934 0.00019 0.02210 0.01669 0.03880 1.13814 D15 3.12781 -0.00016 0.00256 0.02240 0.02498 -3.13039 D16 -1.01477 0.00023 0.01724 0.02487 0.04217 -0.97260 D17 -0.92334 0.00060 0.04337 0.01151 0.05482 -0.86853 D18 1.10513 0.00025 0.02383 0.01721 0.04100 1.14612 D19 -3.03745 0.00064 0.03851 0.01969 0.05818 -2.97927 D20 0.71605 0.00048 0.10771 0.12131 0.22899 0.94504 D21 -2.44931 0.00061 0.09899 0.14418 0.24314 -2.20617 D22 -1.39531 0.00091 0.11002 0.12680 0.23680 -1.15851 D23 1.72251 0.00104 0.10129 0.14968 0.25095 1.97346 D24 2.85905 0.00071 0.12039 0.12310 0.24354 3.10260 D25 -0.30631 0.00084 0.11166 0.14598 0.25769 -0.04862 D26 -3.10291 -0.00020 0.01403 -0.02853 -0.01450 -3.11741 D27 0.03596 -0.00014 0.01193 -0.02271 -0.01077 0.02518 D28 0.01426 -0.00008 0.00499 -0.00500 -0.00001 0.01424 D29 -3.13006 -0.00002 0.00289 0.00083 0.00372 -3.12634 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.670496 0.001800 NO RMS Displacement 0.171877 0.001200 NO Predicted change in Energy=-1.559404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042537 -0.219538 0.026287 2 1 0 -0.042746 -0.231243 1.114035 3 1 0 0.900375 -0.477644 -0.455727 4 6 0 -1.132334 0.088949 -0.675814 5 1 0 -2.057702 0.323749 -0.144754 6 6 0 -1.216047 0.141203 -2.177074 7 1 0 -1.298170 1.192909 -2.502933 8 1 0 -0.280492 -0.236519 -2.613083 9 6 0 -2.407409 -0.644321 -2.764030 10 1 0 -2.303666 -0.651143 -3.861823 11 1 0 -2.354692 -1.694922 -2.443723 12 6 0 -3.751275 -0.069911 -2.409029 13 1 0 -3.887092 0.987513 -2.654622 14 6 0 -4.760175 -0.734083 -1.845512 15 1 0 -5.716155 -0.259625 -1.635447 16 1 0 -4.673663 -1.784193 -1.567950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087811 0.000000 3 H 1.089972 1.847794 0.000000 4 C 1.332579 2.119736 2.121643 0.000000 5 H 2.094112 2.439798 3.080447 1.092457 0.000000 6 C 2.522312 3.513794 2.797364 1.504500 2.207268 7 H 3.157305 4.084943 3.437353 2.141167 2.625517 8 H 2.650129 3.734697 2.471188 2.141163 3.092738 9 C 3.682245 4.560883 4.037013 2.554241 2.814260 10 H 4.518450 5.481536 4.679473 3.474250 3.850652 11 H 3.691039 4.488329 4.003668 2.793181 3.073841 12 C 4.439357 5.117734 5.061569 3.144539 2.854838 13 H 4.839922 5.519705 5.468241 3.508817 3.175955 14 C 5.101421 5.591592 5.834303 3.899591 3.363770 15 H 5.912098 6.304603 6.724413 4.696149 3.993340 16 H 5.141698 5.572261 5.832152 4.104337 3.648583 6 7 8 9 10 6 C 0.000000 7 H 1.104089 0.000000 8 H 1.099109 1.758143 0.000000 9 C 1.543019 2.161943 2.170913 0.000000 10 H 2.156179 2.501626 2.413400 1.102706 0.000000 11 H 2.176918 3.075600 2.541245 1.099608 1.761558 12 C 2.554555 2.760662 3.480766 1.503977 2.131669 13 H 2.842318 2.601483 3.808877 2.205518 2.578714 14 C 3.665638 4.016339 4.572122 2.527299 3.179124 15 H 4.550273 4.730854 5.522928 3.517028 4.093301 16 H 4.004159 4.596877 4.773630 2.804607 3.487483 11 12 13 14 15 11 H 0.000000 12 C 2.142967 0.000000 13 H 3.096479 1.094033 0.000000 14 C 2.658461 1.332875 2.093043 0.000000 15 H 3.743370 2.120182 2.437117 1.087720 0.000000 16 H 2.480438 2.120608 3.079270 1.089612 1.848148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.652016 -0.661080 0.160245 2 1 0 -3.094410 -1.653540 0.108825 3 1 0 -3.286199 0.125918 0.568270 4 6 0 -1.406367 -0.422237 -0.248509 5 1 0 -0.805845 -1.249425 -0.633991 6 6 0 -0.723058 0.917922 -0.224374 7 1 0 -0.618098 1.294171 -1.257057 8 1 0 -1.357670 1.647333 0.298378 9 6 0 0.674462 0.894898 0.429319 10 1 0 1.028772 1.935746 0.513348 11 1 0 0.598354 0.512123 1.457341 12 6 0 1.693609 0.097738 -0.337376 13 1 0 1.814012 0.380089 -1.387466 14 6 0 2.444351 -0.888022 0.153767 15 1 0 3.180243 -1.409383 -0.454328 16 1 0 2.354952 -1.218346 1.188247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5395838 1.7803328 1.5642657 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0611535253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20574716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611042687 A.U. after 15 cycles Convg = 0.3618D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912606 -0.001305785 0.000539529 2 1 -0.000441871 0.000030461 -0.000578026 3 1 -0.000772310 0.000546617 -0.000070757 4 6 -0.002764934 0.000519897 0.000615285 5 1 0.001121789 0.000369190 -0.000329457 6 6 0.003514659 0.001946017 -0.000885340 7 1 -0.000638462 -0.001164089 0.000707153 8 1 -0.000936946 0.000161180 0.000587293 9 6 -0.000817380 -0.004220401 -0.001688981 10 1 0.000075173 0.000759398 0.001245427 11 1 0.000027720 0.001360407 -0.000017676 12 6 0.000089293 0.002546327 -0.000740499 13 1 -0.000315394 -0.001045606 -0.000240839 14 6 -0.001038712 -0.001327943 0.001716225 15 1 0.000720976 0.000201118 -0.000074556 16 1 0.000263794 0.000623211 -0.000784782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004220401 RMS 0.001277637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001558387 RMS 0.000567754 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 9.23D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00238 0.00243 0.01253 0.01267 Eigenvalues --- 0.02681 0.02681 0.02693 0.02724 0.03742 Eigenvalues --- 0.03770 0.05265 0.05362 0.09438 0.09600 Eigenvalues --- 0.12934 0.13032 0.15486 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.20787 0.21946 Eigenvalues --- 0.22004 0.22687 0.27257 0.28527 0.30978 Eigenvalues --- 0.37142 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37332 0.38407 Eigenvalues --- 0.53929 0.547181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42914564D-04. Quartic linear search produced a step of 0.29946. Iteration 1 RMS(Cart)= 0.07993687 RMS(Int)= 0.00235962 Iteration 2 RMS(Cart)= 0.00343342 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 -0.00058 -0.00052 -0.00084 -0.00136 2.05431 R2 2.05975 -0.00077 -0.00007 -0.00177 -0.00184 2.05791 R3 2.51821 0.00068 0.00028 0.00043 0.00071 2.51892 R4 2.06444 -0.00103 0.00044 -0.00299 -0.00255 2.06190 R5 2.84309 0.00012 -0.00447 0.00310 -0.00136 2.84173 R6 2.08643 -0.00127 0.00071 -0.00368 -0.00297 2.08346 R7 2.07702 -0.00109 0.00024 -0.00280 -0.00257 2.07445 R8 2.91588 0.00156 -0.00152 0.00795 0.00644 2.92232 R9 2.08381 -0.00124 0.00030 -0.00326 -0.00297 2.08084 R10 2.07796 -0.00130 0.00041 -0.00366 -0.00325 2.07471 R11 2.84210 0.00059 -0.00469 0.00541 0.00071 2.84281 R12 2.06742 -0.00092 0.00057 -0.00270 -0.00213 2.06529 R13 2.51877 0.00065 0.00036 0.00031 0.00067 2.51944 R14 2.05549 -0.00056 -0.00053 -0.00078 -0.00131 2.05418 R15 2.05907 -0.00078 -0.00011 -0.00177 -0.00188 2.05719 A1 2.02619 0.00061 -0.00375 0.00664 0.00287 2.02906 A2 2.12843 -0.00028 0.00144 -0.00275 -0.00132 2.12710 A3 2.12856 -0.00033 0.00231 -0.00386 -0.00156 2.12700 A4 2.07872 0.00034 -0.00035 0.00154 0.00119 2.07991 A5 2.18865 -0.00105 0.00368 -0.00726 -0.00358 2.18506 A6 2.01581 0.00071 -0.00334 0.00573 0.00239 2.01820 A7 1.90893 0.00012 -0.00133 0.00033 -0.00101 1.90792 A8 1.91404 0.00027 0.00486 -0.00296 0.00189 1.91593 A9 1.98762 -0.00079 0.00059 -0.00540 -0.00482 1.98279 A10 1.84792 0.00023 -0.00367 0.00947 0.00581 1.85373 A11 1.89150 0.00015 -0.00002 -0.00056 -0.00059 1.89091 A12 1.90853 0.00009 -0.00080 0.00027 -0.00056 1.90798 A13 1.88516 0.00006 -0.00222 0.00071 -0.00150 1.88366 A14 1.91620 -0.00009 0.00138 -0.00445 -0.00309 1.91311 A15 1.98852 -0.00077 0.00057 -0.00531 -0.00476 1.98376 A16 1.85414 0.00026 -0.00306 0.00938 0.00631 1.86046 A17 1.89802 0.00027 0.00016 0.00190 0.00205 1.90008 A18 1.91664 0.00035 0.00282 -0.00105 0.00175 1.91838 A19 2.01206 0.00072 -0.00355 0.00607 0.00250 2.01457 A20 2.19670 -0.00093 0.00411 -0.00684 -0.00275 2.19395 A21 2.07438 0.00022 -0.00050 0.00080 0.00028 2.07466 A22 2.12887 -0.00027 0.00129 -0.00247 -0.00119 2.12768 A23 2.12684 -0.00039 0.00236 -0.00443 -0.00208 2.12476 A24 2.02747 0.00066 -0.00365 0.00691 0.00324 2.03072 D1 -0.01510 0.00008 -0.00040 0.00359 0.00318 -0.01192 D2 3.13145 0.00008 0.00259 0.00003 0.00262 3.13407 D3 3.12339 0.00028 -0.00168 0.01454 0.01286 3.13625 D4 -0.01325 0.00028 0.00131 0.01098 0.01230 -0.00095 D5 -1.89462 -0.00052 -0.06336 -0.04921 -0.11256 -2.00718 D6 0.12471 -0.00002 -0.06577 -0.03931 -0.10508 0.01963 D7 2.26959 -0.00026 -0.06277 -0.04505 -0.10781 2.16179 D8 1.25177 -0.00052 -0.06046 -0.05265 -0.11311 1.13867 D9 -3.01208 -0.00003 -0.06287 -0.04274 -0.10563 -3.11771 D10 -0.86720 -0.00027 -0.05987 -0.04848 -0.10835 -0.97555 D11 -3.01641 -0.00018 0.01030 -0.01028 0.00002 -3.01639 D12 -1.00176 0.00011 0.00616 -0.00111 0.00505 -0.99671 D13 1.15603 -0.00007 0.01131 -0.00978 0.00153 1.15756 D14 1.13814 0.00008 0.01162 -0.00669 0.00493 1.14307 D15 -3.13039 0.00037 0.00748 0.00249 0.00996 -3.12043 D16 -0.97260 0.00019 0.01263 -0.00619 0.00644 -0.96615 D17 -0.86853 -0.00032 0.01641 -0.01775 -0.00134 -0.86987 D18 1.14612 -0.00003 0.01228 -0.00858 0.00369 1.14981 D19 -2.97927 -0.00021 0.01742 -0.01725 0.00018 -2.97910 D20 0.94504 0.00026 0.06857 0.02691 0.09548 1.04052 D21 -2.20617 0.00035 0.07281 0.03038 0.10318 -2.10299 D22 -1.15851 0.00050 0.07091 0.02812 0.09904 -1.05947 D23 1.97346 0.00060 0.07515 0.03159 0.10674 2.08020 D24 3.10260 -0.00015 0.07293 0.01639 0.08932 -3.09127 D25 -0.04862 -0.00006 0.07717 0.01986 0.09702 0.04840 D26 -3.11741 -0.00024 -0.00434 -0.00744 -0.01179 -3.12920 D27 0.02518 -0.00045 -0.00323 -0.01851 -0.02174 0.00345 D28 0.01424 -0.00014 0.00000 -0.00383 -0.00383 0.01041 D29 -3.12634 -0.00035 0.00111 -0.01490 -0.01378 -3.14013 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.246453 0.001800 NO RMS Displacement 0.080059 0.001200 NO Predicted change in Energy=-2.452378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098751 -0.281649 0.024066 2 1 0 -0.108670 -0.295815 1.111022 3 1 0 0.823858 -0.608061 -0.453599 4 6 0 -1.154159 0.119738 -0.684293 5 1 0 -2.058440 0.432995 -0.160207 6 6 0 -1.218995 0.178161 -2.185538 7 1 0 -1.324379 1.227973 -2.505433 8 1 0 -0.272663 -0.178735 -2.612317 9 6 0 -2.389807 -0.633651 -2.786864 10 1 0 -2.274402 -0.634542 -3.881934 11 1 0 -2.317230 -1.680185 -2.463040 12 6 0 -3.746475 -0.083190 -2.441142 13 1 0 -3.934143 0.942428 -2.768761 14 6 0 -4.707228 -0.735809 -1.786506 15 1 0 -5.672230 -0.280558 -1.578807 16 1 0 -4.570067 -1.757919 -1.437848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087094 0.000000 3 H 1.088998 1.848011 0.000000 4 C 1.332955 2.118700 2.120251 0.000000 5 H 2.094051 2.439014 3.078557 1.091109 0.000000 6 C 2.519667 3.510668 2.791238 1.503780 2.207164 7 H 3.190531 4.108361 3.492273 2.138624 2.582813 8 H 2.644117 3.728788 2.459013 2.140887 3.094520 9 C 3.643374 4.528934 3.971451 2.552494 2.854271 10 H 4.484956 5.452958 4.620974 3.471137 3.877825 11 H 3.614311 4.423589 3.879914 2.785031 3.136166 12 C 4.407099 5.088881 5.011363 3.138120 2.884193 13 H 4.899844 5.587504 5.513852 3.570732 3.253050 14 C 4.972172 5.453074 5.690859 3.817215 3.320698 15 H 5.799385 6.179694 6.600948 4.623133 3.947286 16 H 4.930439 5.342149 5.602263 3.970122 3.569418 6 7 8 9 10 6 C 0.000000 7 H 1.102517 0.000000 8 H 1.097752 1.759647 0.000000 9 C 1.546426 2.163328 2.172491 0.000000 10 H 2.156880 2.503250 2.413845 1.101135 0.000000 11 H 2.176368 3.073261 2.541041 1.097890 1.763084 12 C 2.553780 2.754964 3.479339 1.504353 2.132339 13 H 2.880326 2.638511 3.832481 2.206655 2.545727 14 C 3.627994 3.977055 4.545070 2.526181 3.212432 15 H 4.517727 4.694477 5.498531 3.515448 4.120065 16 H 3.941717 4.537597 4.726615 2.799528 3.536328 11 12 13 14 15 11 H 0.000000 12 C 2.143272 0.000000 13 H 3.096122 1.092907 0.000000 14 C 2.657374 1.333232 2.092597 0.000000 15 H 3.741237 2.119224 2.435700 1.087024 0.000000 16 H 2.476356 2.118873 3.076947 1.088616 1.848575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.600624 -0.679112 0.178853 2 1 0 -3.039319 -1.670399 0.097191 3 1 0 -3.209766 0.078343 0.669898 4 6 0 -1.388056 -0.404251 -0.301667 5 1 0 -0.813505 -1.198250 -0.781224 6 6 0 -0.714513 0.938750 -0.238077 7 1 0 -0.582109 1.329108 -1.260640 8 1 0 -1.363405 1.655417 0.281910 9 6 0 0.668469 0.905816 0.453088 10 1 0 1.016291 1.944573 0.564896 11 1 0 0.563874 0.499229 1.467539 12 6 0 1.705121 0.124913 -0.307583 13 1 0 1.917474 0.486106 -1.316984 14 6 0 2.364537 -0.941084 0.146650 15 1 0 3.111917 -1.453255 -0.453955 16 1 0 2.188944 -1.341061 1.143782 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1894288 1.8409142 1.6004791 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5765991764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20574716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611301284 A.U. after 12 cycles Convg = 0.2490D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967622 -0.000358278 0.000315030 2 1 -0.000245356 -0.000129134 -0.000077879 3 1 -0.000237923 0.000107520 -0.000168040 4 6 -0.001055340 0.000731080 0.000338099 5 1 0.000339034 -0.000167527 -0.000054043 6 6 0.001603932 0.001345498 -0.000311798 7 1 -0.000243952 -0.000538731 0.000213484 8 1 -0.000355915 -0.000259565 0.000289390 9 6 -0.000646068 -0.002047148 -0.001128652 10 1 0.000012479 0.000318301 0.000477978 11 1 0.000041271 0.000537212 0.000208628 12 6 -0.000012489 0.001127985 -0.000626486 13 1 -0.000016124 -0.000274196 0.000165023 14 6 -0.000589074 -0.000766904 0.000464859 15 1 0.000199049 0.000215344 0.000055673 16 1 0.000238856 0.000158543 -0.000161268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047148 RMS 0.000613512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001185364 RMS 0.000282770 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.05D+00 RLast= 3.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00239 0.00248 0.01252 0.01287 Eigenvalues --- 0.02672 0.02682 0.02685 0.02753 0.03767 Eigenvalues --- 0.03822 0.05132 0.05287 0.09362 0.09497 Eigenvalues --- 0.12898 0.12990 0.14892 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16023 0.20062 0.21962 Eigenvalues --- 0.21998 0.22619 0.27256 0.28537 0.30125 Eigenvalues --- 0.36732 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37301 0.38063 Eigenvalues --- 0.53929 0.544911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.74923818D-05. Quartic linear search produced a step of 0.22046. Iteration 1 RMS(Cart)= 0.02100173 RMS(Int)= 0.00015357 Iteration 2 RMS(Cart)= 0.00025946 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 -0.00007 -0.00030 -0.00006 -0.00035 2.05395 R2 2.05791 -0.00016 -0.00041 -0.00025 -0.00066 2.05725 R3 2.51892 0.00053 0.00016 0.00102 0.00118 2.52010 R4 2.06190 -0.00035 -0.00056 -0.00077 -0.00134 2.06056 R5 2.84173 0.00034 -0.00030 0.00182 0.00152 2.84325 R6 2.08346 -0.00055 -0.00065 -0.00147 -0.00213 2.08133 R7 2.07445 -0.00034 -0.00057 -0.00078 -0.00134 2.07311 R8 2.92232 0.00119 0.00142 0.00368 0.00510 2.92742 R9 2.08084 -0.00047 -0.00065 -0.00121 -0.00187 2.07898 R10 2.07471 -0.00045 -0.00072 -0.00103 -0.00175 2.07296 R11 2.84281 0.00030 0.00016 0.00140 0.00155 2.84437 R12 2.06529 -0.00031 -0.00047 -0.00072 -0.00119 2.06411 R13 2.51944 0.00048 0.00015 0.00090 0.00105 2.52049 R14 2.05418 -0.00008 -0.00029 -0.00008 -0.00037 2.05381 R15 2.05719 -0.00017 -0.00041 -0.00026 -0.00067 2.05651 A1 2.02906 0.00031 0.00063 0.00202 0.00265 2.03171 A2 2.12710 -0.00008 -0.00029 -0.00042 -0.00072 2.12639 A3 2.12700 -0.00023 -0.00034 -0.00156 -0.00192 2.12508 A4 2.07991 0.00016 0.00026 0.00045 0.00068 2.08059 A5 2.18506 -0.00060 -0.00079 -0.00296 -0.00378 2.18129 A6 2.01820 0.00044 0.00053 0.00246 0.00296 2.02117 A7 1.90792 0.00008 -0.00022 0.00186 0.00164 1.90956 A8 1.91593 -0.00004 0.00042 -0.00189 -0.00148 1.91445 A9 1.98279 -0.00007 -0.00106 -0.00091 -0.00198 1.98082 A10 1.85373 0.00021 0.00128 0.00369 0.00497 1.85870 A11 1.89091 -0.00006 -0.00013 0.00003 -0.00010 1.89081 A12 1.90798 -0.00011 -0.00012 -0.00242 -0.00255 1.90543 A13 1.88366 -0.00002 -0.00033 -0.00032 -0.00065 1.88300 A14 1.91311 -0.00010 -0.00068 -0.00189 -0.00257 1.91053 A15 1.98376 -0.00025 -0.00105 -0.00196 -0.00302 1.98075 A16 1.86046 0.00018 0.00139 0.00355 0.00494 1.86540 A17 1.90008 0.00011 0.00045 0.00129 0.00174 1.90181 A18 1.91838 0.00011 0.00038 -0.00026 0.00011 1.91849 A19 2.01457 0.00039 0.00055 0.00215 0.00269 2.01726 A20 2.19395 -0.00059 -0.00061 -0.00307 -0.00369 2.19026 A21 2.07466 0.00020 0.00006 0.00093 0.00097 2.07563 A22 2.12768 -0.00010 -0.00026 -0.00058 -0.00085 2.12683 A23 2.12476 -0.00024 -0.00046 -0.00155 -0.00202 2.12274 A24 2.03072 0.00034 0.00071 0.00219 0.00290 2.03362 D1 -0.01192 0.00010 0.00070 -0.00029 0.00042 -0.01149 D2 3.13407 0.00026 0.00058 0.01424 0.01481 -3.13431 D3 3.13625 -0.00006 0.00283 -0.00842 -0.00558 3.13066 D4 -0.00095 0.00010 0.00271 0.00610 0.00881 0.00785 D5 -2.00718 -0.00023 -0.02482 -0.00805 -0.03287 -2.04005 D6 0.01963 0.00005 -0.02317 -0.00361 -0.02678 -0.00715 D7 2.16179 -0.00017 -0.02377 -0.00882 -0.03259 2.12920 D8 1.13867 -0.00007 -0.02494 0.00602 -0.01892 1.11975 D9 -3.11771 0.00020 -0.02329 0.01045 -0.01283 -3.13054 D10 -0.97555 -0.00001 -0.02389 0.00525 -0.01864 -0.99419 D11 -3.01639 0.00000 0.00000 0.00111 0.00111 -3.01528 D12 -0.99671 0.00014 0.00111 0.00414 0.00525 -0.99147 D13 1.15756 0.00003 0.00034 0.00096 0.00130 1.15886 D14 1.14307 -0.00002 0.00109 -0.00069 0.00040 1.14347 D15 -3.12043 0.00013 0.00220 0.00234 0.00453 -3.11590 D16 -0.96615 0.00001 0.00142 -0.00084 0.00058 -0.96557 D17 -0.86987 -0.00018 -0.00029 -0.00379 -0.00408 -0.87395 D18 1.14981 -0.00003 0.00081 -0.00076 0.00006 1.14987 D19 -2.97910 -0.00014 0.00004 -0.00394 -0.00389 -2.98299 D20 1.04052 0.00000 0.02105 -0.00749 0.01356 1.05409 D21 -2.10299 0.00012 0.02275 0.00176 0.02451 -2.07848 D22 -1.05947 0.00011 0.02184 -0.00671 0.01513 -1.04433 D23 2.08020 0.00024 0.02353 0.00254 0.02608 2.10629 D24 -3.09127 -0.00023 0.01969 -0.01157 0.00812 -3.08314 D25 0.04840 -0.00011 0.02139 -0.00232 0.01907 0.06748 D26 -3.12920 -0.00023 -0.00260 -0.01019 -0.01278 3.14120 D27 0.00345 -0.00007 -0.00479 -0.00180 -0.00659 -0.00314 D28 0.01041 -0.00010 -0.00084 -0.00065 -0.00150 0.00891 D29 -3.14013 0.00006 -0.00304 0.00774 0.00470 -3.13543 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.058411 0.001800 NO RMS Displacement 0.021070 0.001200 NO Predicted change in Energy=-2.823385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115417 -0.294905 0.022074 2 1 0 -0.131085 -0.320573 1.108564 3 1 0 0.800283 -0.636900 -0.457184 4 6 0 -1.160984 0.132957 -0.686555 5 1 0 -2.061525 0.456596 -0.163811 6 6 0 -1.219531 0.190040 -2.188913 7 1 0 -1.331035 1.237262 -2.511336 8 1 0 -0.270998 -0.166086 -2.609581 9 6 0 -2.384809 -0.632609 -2.793197 10 1 0 -2.265101 -0.635193 -3.886808 11 1 0 -2.306504 -1.675365 -2.461746 12 6 0 -3.745130 -0.086560 -2.451278 13 1 0 -3.943821 0.931947 -2.792210 14 6 0 -4.692263 -0.736134 -1.773059 15 1 0 -5.656705 -0.283481 -1.558229 16 1 0 -4.539158 -1.749814 -1.407929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.088648 1.849075 0.000000 4 C 1.333579 2.118686 2.119401 0.000000 5 H 2.094432 2.439165 3.077621 1.090402 0.000000 6 C 2.518473 3.509814 2.786102 1.504582 2.209309 7 H 3.200535 4.119514 3.503503 2.139680 2.579521 8 H 2.639395 3.723982 2.449922 2.139984 3.094432 9 C 3.631795 4.516677 3.949910 2.553777 2.864358 10 H 4.473957 5.441208 4.599881 3.471419 3.885119 11 H 3.588300 4.394886 3.840417 2.780926 3.144166 12 C 4.397237 5.078243 4.994003 3.136916 2.891720 13 H 4.907346 5.596588 5.515447 3.579993 3.267641 14 C 4.936062 5.411172 5.648844 3.795489 3.306519 15 H 5.762236 6.135604 6.559718 4.598341 3.926504 16 H 4.871463 5.273193 5.536436 3.934115 3.543266 6 7 8 9 10 6 C 0.000000 7 H 1.101391 0.000000 8 H 1.097042 1.761452 0.000000 9 C 1.549123 2.164787 2.172454 0.000000 10 H 2.158025 2.504094 2.414087 1.100147 0.000000 11 H 2.176162 3.072034 2.538319 1.096965 1.764787 12 C 2.554210 2.753900 3.478646 1.505174 2.133596 13 H 2.887239 2.645517 3.837794 2.208700 2.544047 14 C 3.618093 3.967014 4.535671 2.525023 3.220131 15 H 4.506717 4.683214 5.488621 3.514589 4.129039 16 H 3.923378 4.520197 4.708434 2.794340 3.543806 11 12 13 14 15 11 H 0.000000 12 C 2.143375 0.000000 13 H 3.096465 1.092278 0.000000 14 C 2.654862 1.333787 2.093162 0.000000 15 H 3.738654 2.119064 2.435969 1.086828 0.000000 16 H 2.469984 2.117893 3.076118 1.088259 1.849766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.585572 -0.683320 0.183982 2 1 0 -3.019565 -1.676777 0.106150 3 1 0 -3.185471 0.068545 0.693860 4 6 0 -1.383236 -0.399653 -0.318365 5 1 0 -0.813450 -1.187423 -0.812065 6 6 0 -0.712422 0.945016 -0.243258 7 1 0 -0.571549 1.341143 -1.261246 8 1 0 -1.365081 1.654980 0.279703 9 6 0 0.667049 0.908484 0.460666 10 1 0 1.012308 1.946028 0.581577 11 1 0 0.552096 0.491526 1.468766 12 6 0 1.708256 0.131930 -0.299861 13 1 0 1.938330 0.505820 -1.300033 14 6 0 2.342928 -0.953619 0.144844 15 1 0 3.086694 -1.469895 -0.456377 16 1 0 2.143670 -1.366981 1.131625 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0959749 1.8584820 1.6113649 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7033039366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 20574716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611326582 A.U. after 10 cycles Convg = 0.4994D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035149 -0.000128253 -0.000033522 2 1 0.000030078 0.000089107 0.000042206 3 1 0.000043626 0.000077383 -0.000047588 4 6 -0.000212202 -0.000394337 -0.000072648 5 1 0.000058484 0.000134488 0.000021373 6 6 0.000412328 0.000552788 0.000248329 7 1 -0.000046405 -0.000057116 -0.000109357 8 1 0.000034259 -0.000083078 0.000024791 9 6 -0.000537689 -0.000277013 -0.000232931 10 1 0.000099073 0.000054234 -0.000006339 11 1 0.000015488 0.000017166 0.000059827 12 6 0.000195219 0.000068841 0.000227564 13 1 -0.000023833 -0.000023508 -0.000096869 14 6 0.000032869 0.000018641 0.000113692 15 1 -0.000063779 0.000003745 -0.000053090 16 1 -0.000002367 -0.000053088 -0.000085438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552788 RMS 0.000171039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349948 RMS 0.000072675 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 8.96D-01 RLast= 8.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00238 0.00263 0.01252 0.01465 Eigenvalues --- 0.02616 0.02682 0.02685 0.02955 0.03706 Eigenvalues --- 0.03844 0.04969 0.05298 0.09206 0.09377 Eigenvalues --- 0.12840 0.12966 0.14601 0.15998 0.16000 Eigenvalues --- 0.16001 0.16007 0.16014 0.19553 0.21972 Eigenvalues --- 0.22032 0.22589 0.27386 0.28538 0.29115 Eigenvalues --- 0.36745 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37305 0.38241 Eigenvalues --- 0.53933 0.544411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28833977D-06. Quartic linear search produced a step of -0.07617. Iteration 1 RMS(Cart)= 0.00315938 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 0.00004 0.00003 0.00003 0.00005 2.05401 R2 2.05725 0.00003 0.00005 -0.00006 -0.00001 2.05724 R3 2.52010 -0.00001 -0.00009 0.00023 0.00014 2.52024 R4 2.06056 0.00000 0.00010 -0.00025 -0.00015 2.06041 R5 2.84325 -0.00008 -0.00012 0.00010 -0.00001 2.84323 R6 2.08133 -0.00002 0.00016 -0.00045 -0.00029 2.08104 R7 2.07311 0.00005 0.00010 -0.00015 -0.00004 2.07307 R8 2.92742 0.00035 -0.00039 0.00202 0.00164 2.92905 R9 2.07898 0.00002 0.00014 -0.00031 -0.00017 2.07880 R10 2.07296 0.00000 0.00013 -0.00032 -0.00019 2.07277 R11 2.84437 -0.00010 -0.00012 0.00003 -0.00008 2.84428 R12 2.06411 0.00001 0.00009 -0.00021 -0.00012 2.06399 R13 2.52049 0.00003 -0.00008 0.00027 0.00019 2.52068 R14 2.05381 0.00005 0.00003 0.00004 0.00007 2.05387 R15 2.05651 0.00002 0.00005 -0.00008 -0.00003 2.05648 A1 2.03171 0.00003 -0.00020 0.00071 0.00051 2.03222 A2 2.12639 0.00002 0.00005 -0.00006 -0.00001 2.12638 A3 2.12508 -0.00005 0.00015 -0.00066 -0.00051 2.12457 A4 2.08059 0.00004 -0.00005 0.00033 0.00027 2.08087 A5 2.18129 -0.00012 0.00029 -0.00123 -0.00095 2.18034 A6 2.02117 0.00008 -0.00023 0.00099 0.00076 2.02193 A7 1.90956 0.00014 -0.00012 0.00168 0.00156 1.91112 A8 1.91445 -0.00001 0.00011 -0.00084 -0.00073 1.91372 A9 1.98082 -0.00010 0.00015 -0.00089 -0.00074 1.98008 A10 1.85870 0.00001 -0.00038 0.00131 0.00093 1.85963 A11 1.89081 -0.00006 0.00001 -0.00034 -0.00033 1.89048 A12 1.90543 0.00003 0.00019 -0.00078 -0.00058 1.90484 A13 1.88300 -0.00009 0.00005 -0.00084 -0.00079 1.88221 A14 1.91053 0.00000 0.00020 -0.00067 -0.00047 1.91006 A15 1.98075 -0.00002 0.00023 -0.00072 -0.00049 1.98026 A16 1.86540 0.00004 -0.00038 0.00141 0.00103 1.86643 A17 1.90181 0.00009 -0.00013 0.00102 0.00089 1.90270 A18 1.91849 0.00000 -0.00001 -0.00007 -0.00008 1.91841 A19 2.01726 0.00000 -0.00020 0.00053 0.00032 2.01758 A20 2.19026 -0.00003 0.00028 -0.00088 -0.00060 2.18967 A21 2.07563 0.00003 -0.00007 0.00038 0.00030 2.07593 A22 2.12683 0.00001 0.00006 -0.00013 -0.00006 2.12676 A23 2.12274 -0.00004 0.00015 -0.00061 -0.00046 2.12228 A24 2.03362 0.00003 -0.00022 0.00073 0.00051 2.03412 D1 -0.01149 -0.00003 -0.00003 0.00134 0.00130 -0.01019 D2 -3.13431 -0.00014 -0.00113 -0.00468 -0.00581 -3.14011 D3 3.13066 0.00014 0.00043 0.00593 0.00635 3.13702 D4 0.00785 0.00002 -0.00067 -0.00009 -0.00076 0.00709 D5 -2.04005 0.00001 0.00250 -0.00179 0.00071 -2.03934 D6 -0.00715 0.00010 0.00204 0.00027 0.00232 -0.00484 D7 2.12920 0.00006 0.00248 -0.00197 0.00051 2.12971 D8 1.11975 -0.00010 0.00144 -0.00762 -0.00618 1.11357 D9 -3.13054 -0.00001 0.00098 -0.00555 -0.00458 -3.13511 D10 -0.99419 -0.00005 0.00142 -0.00780 -0.00638 -1.00057 D11 -3.01528 0.00006 -0.00008 -0.00073 -0.00082 -3.01610 D12 -0.99147 0.00004 -0.00040 0.00012 -0.00028 -0.99175 D13 1.15886 0.00002 -0.00010 -0.00098 -0.00108 1.15778 D14 1.14347 -0.00002 -0.00003 -0.00205 -0.00208 1.14139 D15 -3.11590 -0.00003 -0.00035 -0.00120 -0.00155 -3.11744 D16 -0.96557 -0.00005 -0.00004 -0.00230 -0.00234 -0.96791 D17 -0.87395 -0.00001 0.00031 -0.00300 -0.00269 -0.87664 D18 1.14987 -0.00002 0.00000 -0.00215 -0.00216 1.14771 D19 -2.98299 -0.00004 0.00030 -0.00325 -0.00295 -2.98594 D20 1.05409 0.00001 -0.00103 0.00126 0.00022 1.05431 D21 -2.07848 -0.00007 -0.00187 -0.00292 -0.00479 -2.08327 D22 -1.04433 0.00008 -0.00115 0.00207 0.00092 -1.04342 D23 2.10629 0.00000 -0.00199 -0.00210 -0.00409 2.10220 D24 -3.08314 -0.00001 -0.00062 -0.00018 -0.00080 -3.08394 D25 0.06748 -0.00009 -0.00145 -0.00435 -0.00581 0.06167 D26 3.14120 0.00010 0.00097 0.00305 0.00403 -3.13796 D27 -0.00314 -0.00004 0.00050 -0.00073 -0.00023 -0.00337 D28 0.00891 0.00002 0.00011 -0.00125 -0.00114 0.00778 D29 -3.13543 -0.00012 -0.00036 -0.00503 -0.00539 -3.14082 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.012170 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-3.315165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114988 -0.295855 0.021872 2 1 0 -0.128117 -0.317044 1.108520 3 1 0 0.799870 -0.638421 -0.458575 4 6 0 -1.160890 0.132654 -0.686014 5 1 0 -2.058689 0.462635 -0.162685 6 6 0 -1.218927 0.189951 -2.188376 7 1 0 -1.329278 1.236666 -2.512318 8 1 0 -0.270964 -0.168743 -2.608086 9 6 0 -2.385652 -0.632466 -2.792402 10 1 0 -2.266019 -0.634300 -3.885932 11 1 0 -2.307462 -1.675023 -2.460628 12 6 0 -3.745140 -0.085599 -2.448684 13 1 0 -3.943854 0.933072 -2.788913 14 6 0 -4.693466 -0.737379 -1.774064 15 1 0 -5.658750 -0.285818 -1.560547 16 1 0 -4.541458 -1.753148 -1.414368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086934 0.000000 3 H 1.088644 1.849387 0.000000 4 C 1.333655 2.118774 2.119166 0.000000 5 H 2.094599 2.439462 3.077538 1.090323 0.000000 6 C 2.517914 3.509478 2.784593 1.504574 2.209748 7 H 3.200819 4.119135 3.502440 2.140697 2.579136 8 H 2.637644 3.722306 2.446974 2.139432 3.094283 9 C 3.631716 4.518091 3.948966 2.553883 2.867327 10 H 4.473524 5.442043 4.598529 3.471168 3.887007 11 H 3.587736 4.396870 3.839046 2.780571 3.148335 12 C 4.396119 5.078398 4.992321 3.135760 2.893176 13 H 4.906220 5.595769 5.513891 3.578791 3.266838 14 C 4.937893 5.415569 5.649517 3.797355 3.313400 15 H 5.765193 6.141075 6.561437 4.601160 3.933781 16 H 4.876487 5.282512 5.539489 3.938907 3.555354 6 7 8 9 10 6 C 0.000000 7 H 1.101238 0.000000 8 H 1.097019 1.761922 0.000000 9 C 1.549988 2.165185 2.172767 0.000000 10 H 2.158121 2.502960 2.414514 1.100056 0.000000 11 H 2.176501 3.072043 2.537311 1.096865 1.765309 12 C 2.554494 2.754782 3.478824 1.505129 2.134140 13 H 2.887577 2.646636 3.838856 2.208827 2.544649 14 C 3.619947 3.969841 4.536238 2.524683 3.219179 15 H 4.509163 4.687020 5.489925 3.514371 4.127890 16 H 3.926058 4.523558 4.708759 2.793278 3.540914 11 12 13 14 15 11 H 0.000000 12 C 2.143206 0.000000 13 H 3.096403 1.092215 0.000000 14 C 2.653971 1.333886 2.093381 0.000000 15 H 3.737802 2.119145 2.436276 1.086863 0.000000 16 H 2.468096 2.117699 3.076082 1.088243 1.850072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.585495 -0.683605 0.185178 2 1 0 -3.021927 -1.675697 0.103281 3 1 0 -3.184280 0.068691 0.695721 4 6 0 -1.383381 -0.400220 -0.318061 5 1 0 -0.816684 -1.186304 -0.817791 6 6 0 -0.713494 0.944912 -0.243115 7 1 0 -0.573253 1.342899 -1.260299 8 1 0 -1.365980 1.653169 0.282325 9 6 0 0.667259 0.908037 0.460180 10 1 0 1.012148 1.945697 0.580339 11 1 0 0.552528 0.490683 1.468032 12 6 0 1.707063 0.130694 -0.301371 13 1 0 1.936598 0.504085 -1.301784 14 6 0 2.344929 -0.952193 0.145546 15 1 0 3.090200 -1.467491 -0.454712 16 1 0 2.149369 -1.361483 1.134743 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1004351 1.8573281 1.6110096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6866691559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20574716. SCF Done: E(RB+HF-LYP) = -234.611328709 A.U. after 8 cycles Convg = 0.6376D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074983 0.000118193 -0.000032796 2 1 0.000006583 -0.000056204 0.000014912 3 1 0.000009945 -0.000061836 -0.000002956 4 6 0.000149995 0.000141485 -0.000082352 5 1 -0.000063587 -0.000074551 0.000021897 6 6 0.000023347 -0.000091814 0.000170926 7 1 -0.000006382 0.000015843 -0.000012404 8 1 0.000041738 -0.000011470 -0.000042179 9 6 -0.000174683 0.000131914 0.000069525 10 1 0.000003907 -0.000002120 -0.000057911 11 1 0.000021081 -0.000040609 0.000001874 12 6 0.000003613 -0.000204075 -0.000055158 13 1 0.000026014 0.000069094 0.000042578 14 6 0.000040274 0.000070899 -0.000129067 15 1 -0.000013458 -0.000001621 0.000032762 16 1 0.000006598 -0.000003128 0.000060349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204075 RMS 0.000074741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098699 RMS 0.000035266 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 6.42D-01 RLast= 1.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00238 0.00258 0.01252 0.01643 Eigenvalues --- 0.02661 0.02683 0.02687 0.03493 0.03829 Eigenvalues --- 0.03934 0.04943 0.05302 0.08841 0.09339 Eigenvalues --- 0.12825 0.12961 0.14826 0.15967 0.16000 Eigenvalues --- 0.16000 0.16004 0.16023 0.19679 0.21930 Eigenvalues --- 0.21994 0.22691 0.26603 0.28523 0.28711 Eigenvalues --- 0.36845 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37246 0.37307 0.38167 Eigenvalues --- 0.53935 0.547151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.50745178D-07. Quartic linear search produced a step of -0.26400. Iteration 1 RMS(Cart)= 0.00131945 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00002 -0.00001 0.00006 0.00004 2.05405 R2 2.05724 0.00003 0.00000 0.00007 0.00008 2.05732 R3 2.52024 -0.00006 -0.00004 -0.00008 -0.00012 2.52012 R4 2.06041 0.00004 0.00004 0.00008 0.00012 2.06054 R5 2.84323 -0.00008 0.00000 -0.00028 -0.00028 2.84295 R6 2.08104 0.00002 0.00008 0.00003 0.00010 2.08114 R7 2.07307 0.00006 0.00001 0.00014 0.00015 2.07322 R8 2.92905 0.00007 -0.00043 0.00049 0.00006 2.92911 R9 2.07880 0.00006 0.00005 0.00012 0.00017 2.07897 R10 2.07277 0.00004 0.00005 0.00009 0.00014 2.07291 R11 2.84428 -0.00010 0.00002 -0.00035 -0.00033 2.84395 R12 2.06399 0.00004 0.00003 0.00009 0.00013 2.06411 R13 2.52068 -0.00007 -0.00005 -0.00008 -0.00013 2.52055 R14 2.05387 0.00002 -0.00002 0.00006 0.00004 2.05392 R15 2.05648 0.00003 0.00001 0.00006 0.00007 2.05655 A1 2.03222 -0.00003 -0.00013 -0.00007 -0.00020 2.03202 A2 2.12638 0.00002 0.00000 0.00014 0.00014 2.12652 A3 2.12457 0.00000 0.00014 -0.00007 0.00007 2.12464 A4 2.08087 -0.00001 -0.00007 0.00001 -0.00007 2.08080 A5 2.18034 0.00001 0.00025 -0.00012 0.00013 2.18047 A6 2.02193 0.00000 -0.00020 0.00011 -0.00009 2.02183 A7 1.91112 -0.00001 -0.00041 0.00032 -0.00010 1.91102 A8 1.91372 0.00000 0.00019 0.00005 0.00024 1.91396 A9 1.98008 0.00005 0.00019 0.00001 0.00021 1.98029 A10 1.85963 0.00000 -0.00025 0.00003 -0.00021 1.85941 A11 1.89048 -0.00003 0.00009 -0.00036 -0.00027 1.89021 A12 1.90484 -0.00001 0.00015 -0.00006 0.00009 1.90494 A13 1.88221 -0.00002 0.00021 -0.00034 -0.00014 1.88208 A14 1.91006 -0.00002 0.00012 -0.00011 0.00002 1.91008 A15 1.98026 0.00005 0.00013 0.00014 0.00027 1.98053 A16 1.86643 0.00000 -0.00027 0.00005 -0.00022 1.86621 A17 1.90270 -0.00002 -0.00023 0.00014 -0.00009 1.90261 A18 1.91841 0.00000 0.00002 0.00010 0.00012 1.91854 A19 2.01758 -0.00003 -0.00009 -0.00014 -0.00022 2.01736 A20 2.18967 0.00005 0.00016 0.00012 0.00028 2.18994 A21 2.07593 -0.00001 -0.00008 0.00002 -0.00006 2.07587 A22 2.12676 0.00002 0.00002 0.00010 0.00012 2.12688 A23 2.12228 0.00001 0.00012 -0.00002 0.00010 2.12238 A24 2.03412 -0.00003 -0.00013 -0.00008 -0.00021 2.03391 D1 -0.01019 0.00001 -0.00034 -0.00011 -0.00045 -0.01064 D2 -3.14011 0.00007 0.00153 0.00027 0.00180 -3.13831 D3 3.13702 -0.00007 -0.00168 -0.00053 -0.00221 3.13481 D4 0.00709 -0.00002 0.00020 -0.00016 0.00004 0.00714 D5 -2.03934 -0.00002 -0.00019 0.00170 0.00152 -2.03782 D6 -0.00484 -0.00003 -0.00061 0.00196 0.00135 -0.00349 D7 2.12971 -0.00001 -0.00013 0.00192 0.00179 2.13150 D8 1.11357 0.00003 0.00163 0.00207 0.00370 1.11727 D9 -3.13511 0.00003 0.00121 0.00232 0.00353 -3.13159 D10 -1.00057 0.00005 0.00169 0.00229 0.00397 -0.99660 D11 -3.01610 -0.00001 0.00022 -0.00083 -0.00062 -3.01672 D12 -0.99175 -0.00002 0.00007 -0.00101 -0.00094 -0.99269 D13 1.15778 0.00000 0.00028 -0.00086 -0.00058 1.15720 D14 1.14139 0.00000 0.00055 -0.00099 -0.00044 1.14095 D15 -3.11744 -0.00002 0.00041 -0.00117 -0.00076 -3.11821 D16 -0.96791 0.00000 0.00062 -0.00102 -0.00040 -0.96832 D17 -0.87664 0.00002 0.00071 -0.00081 -0.00009 -0.87673 D18 1.14771 0.00000 0.00057 -0.00099 -0.00042 1.14729 D19 -2.98594 0.00002 0.00078 -0.00084 -0.00006 -2.98600 D20 1.05431 -0.00002 -0.00006 -0.00210 -0.00216 1.05215 D21 -2.08327 0.00001 0.00126 -0.00216 -0.00090 -2.08416 D22 -1.04342 -0.00002 -0.00024 -0.00186 -0.00210 -1.04552 D23 2.10220 0.00001 0.00108 -0.00192 -0.00084 2.10136 D24 -3.08394 -0.00002 0.00021 -0.00207 -0.00186 -3.08580 D25 0.06167 0.00002 0.00153 -0.00212 -0.00059 0.06108 D26 -3.13796 -0.00004 -0.00106 0.00025 -0.00081 -3.13876 D27 -0.00337 0.00003 0.00006 0.00039 0.00045 -0.00291 D28 0.00778 0.00000 0.00030 0.00020 0.00050 0.00827 D29 -3.14082 0.00006 0.00142 0.00034 0.00176 -3.13906 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005362 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-5.410846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114343 -0.294320 0.021996 2 1 0 -0.128040 -0.316661 1.108638 3 1 0 0.801051 -0.636008 -0.458147 4 6 0 -1.160615 0.132636 -0.686165 5 1 0 -2.059654 0.459798 -0.163058 6 6 0 -1.218723 0.189284 -2.188401 7 1 0 -1.328744 1.235975 -2.512714 8 1 0 -0.270868 -0.169736 -2.608285 9 6 0 -2.385926 -0.632621 -2.792274 10 1 0 -2.266419 -0.634270 -3.885908 11 1 0 -2.307878 -1.675396 -2.460915 12 6 0 -3.745140 -0.085614 -2.448458 13 1 0 -3.942718 0.933959 -2.786855 14 6 0 -4.694067 -0.737321 -1.774745 15 1 0 -5.658938 -0.285162 -1.560508 16 1 0 -4.542759 -1.753359 -1.415400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.088685 1.849326 0.000000 4 C 1.333592 2.118819 2.119183 0.000000 5 H 2.094559 2.439515 3.077581 1.090389 0.000000 6 C 2.517814 3.509421 2.784667 1.504427 2.209605 7 H 3.200208 4.119048 3.501656 2.140538 2.580225 8 H 2.637878 3.722566 2.447348 2.139538 3.094383 9 C 3.632445 4.518296 3.950314 2.553959 2.865765 10 H 4.474228 5.442336 4.599882 3.471211 3.885788 11 H 3.589403 4.397677 3.841464 2.781175 3.146555 12 C 4.396521 5.078359 4.993208 3.135775 2.891607 13 H 4.904566 5.593807 5.512805 3.577026 3.264210 14 C 4.939474 5.416591 5.651550 3.798305 3.312214 15 H 5.766016 6.141349 6.562755 4.601516 3.932261 16 H 4.879116 5.284375 5.542663 3.940516 3.554185 6 7 8 9 10 6 C 0.000000 7 H 1.101292 0.000000 8 H 1.097100 1.761891 0.000000 9 C 1.550018 2.165049 2.172921 0.000000 10 H 2.158110 2.502541 2.414609 1.100145 0.000000 11 H 2.176593 3.072046 2.537349 1.096937 1.765295 12 C 2.554600 2.754940 3.478964 1.504955 2.133988 13 H 2.886665 2.645605 3.838295 2.208575 2.545042 14 C 3.620459 3.970377 4.536698 2.524647 3.218866 15 H 4.509419 4.687337 5.490215 3.514340 4.127777 16 H 3.926909 4.524390 4.709553 2.793522 3.540832 11 12 13 14 15 11 H 0.000000 12 C 2.143195 0.000000 13 H 3.096397 1.092282 0.000000 14 C 2.654187 1.333819 2.093339 0.000000 15 H 3.738059 2.119173 2.436307 1.086886 0.000000 16 H 2.468577 2.117729 3.076137 1.088281 1.850004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.586142 -0.683508 0.184615 2 1 0 -3.021850 -1.676077 0.104368 3 1 0 -3.185618 0.069049 0.694048 4 6 0 -1.383559 -0.400364 -0.317473 5 1 0 -0.815386 -1.187338 -0.814262 6 6 0 -0.713747 0.944651 -0.242728 7 1 0 -0.573868 1.342585 -1.260041 8 1 0 -1.366026 1.653175 0.282775 9 6 0 0.667455 0.908049 0.459765 10 1 0 1.012383 1.945882 0.579131 11 1 0 0.553265 0.491497 1.468088 12 6 0 1.706918 0.130469 -0.301666 13 1 0 1.934370 0.502288 -1.303213 14 6 0 2.345902 -0.951516 0.145637 15 1 0 3.090405 -1.467443 -0.455076 16 1 0 2.151362 -1.360312 1.135281 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1042675 1.8566720 1.6105524 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6843259462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20574716. SCF Done: E(RB+HF-LYP) = -234.611329321 A.U. after 8 cycles Convg = 0.4548D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005081 0.000001733 0.000008608 2 1 0.000008033 -0.000006333 0.000000696 3 1 0.000003519 -0.000006725 -0.000001578 4 6 0.000002656 -0.000002938 -0.000026913 5 1 -0.000001982 -0.000003863 0.000005365 6 6 0.000038181 0.000021892 0.000052584 7 1 -0.000005347 0.000001352 -0.000012437 8 1 -0.000005279 -0.000005082 -0.000010861 9 6 -0.000066483 0.000000003 -0.000004230 10 1 0.000008489 0.000002121 -0.000009122 11 1 0.000007734 -0.000004202 -0.000000734 12 6 0.000022090 -0.000025251 -0.000002922 13 1 -0.000000389 0.000013630 0.000003600 14 6 -0.000004823 0.000015389 -0.000012653 15 1 -0.000001417 -0.000001494 0.000003807 16 1 0.000000098 -0.000000232 0.000006789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066483 RMS 0.000016207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037439 RMS 0.000007514 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.13D+00 RLast= 8.94D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00223 0.00242 0.00261 0.01253 0.01654 Eigenvalues --- 0.02654 0.02683 0.02688 0.03442 0.03784 Eigenvalues --- 0.03992 0.04955 0.05301 0.08503 0.09325 Eigenvalues --- 0.12816 0.12963 0.14721 0.15878 0.15998 Eigenvalues --- 0.16000 0.16006 0.16014 0.19649 0.21850 Eigenvalues --- 0.22007 0.22680 0.25489 0.28515 0.28717 Eigenvalues --- 0.36681 0.37206 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37269 0.37314 0.37971 Eigenvalues --- 0.53930 0.549141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.05514292D-08. Quartic linear search produced a step of 0.05717. Iteration 1 RMS(Cart)= 0.00045375 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R2 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R3 2.52012 0.00001 -0.00001 0.00003 0.00002 2.52015 R4 2.06054 0.00000 0.00001 0.00000 0.00001 2.06055 R5 2.84295 -0.00001 -0.00002 -0.00004 -0.00006 2.84290 R6 2.08114 0.00001 0.00001 0.00001 0.00001 2.08115 R7 2.07322 0.00000 0.00001 -0.00001 0.00000 2.07322 R8 2.92911 0.00004 0.00000 0.00016 0.00016 2.92927 R9 2.07897 0.00001 0.00001 0.00002 0.00003 2.07900 R10 2.07291 0.00001 0.00001 0.00001 0.00001 2.07292 R11 2.84395 -0.00002 -0.00002 -0.00008 -0.00009 2.84386 R12 2.06411 0.00001 0.00001 0.00002 0.00003 2.06414 R13 2.52055 0.00000 -0.00001 0.00000 0.00000 2.52055 R14 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R15 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 A1 2.03202 -0.00001 -0.00001 -0.00004 -0.00005 2.03198 A2 2.12652 0.00001 0.00001 0.00005 0.00006 2.12658 A3 2.12464 0.00000 0.00000 -0.00002 -0.00002 2.12462 A4 2.08080 0.00000 0.00000 -0.00002 -0.00003 2.08077 A5 2.18047 0.00000 0.00001 0.00000 0.00001 2.18048 A6 2.02183 0.00000 -0.00001 0.00003 0.00002 2.02185 A7 1.91102 0.00001 -0.00001 0.00015 0.00014 1.91117 A8 1.91396 0.00000 0.00001 0.00004 0.00006 1.91402 A9 1.98029 0.00001 0.00001 0.00004 0.00005 1.98034 A10 1.85941 0.00000 -0.00001 0.00001 0.00000 1.85941 A11 1.89021 -0.00001 -0.00002 -0.00010 -0.00012 1.89009 A12 1.90494 -0.00001 0.00001 -0.00014 -0.00013 1.90480 A13 1.88208 -0.00001 -0.00001 -0.00012 -0.00013 1.88195 A14 1.91008 -0.00001 0.00000 -0.00005 -0.00004 1.91003 A15 1.98053 0.00001 0.00002 0.00003 0.00004 1.98057 A16 1.86621 0.00000 -0.00001 0.00000 -0.00002 1.86619 A17 1.90261 0.00000 -0.00001 0.00003 0.00003 1.90264 A18 1.91854 0.00000 0.00001 0.00011 0.00012 1.91865 A19 2.01736 0.00000 -0.00001 -0.00001 -0.00002 2.01733 A20 2.18994 0.00001 0.00002 0.00004 0.00006 2.19000 A21 2.07587 -0.00001 0.00000 -0.00003 -0.00003 2.07584 A22 2.12688 0.00001 0.00001 0.00003 0.00004 2.12692 A23 2.12238 0.00000 0.00001 -0.00001 -0.00001 2.12237 A24 2.03391 0.00000 -0.00001 -0.00002 -0.00003 2.03388 D1 -0.01064 0.00000 -0.00003 0.00000 -0.00003 -0.01067 D2 -3.13831 0.00000 0.00010 -0.00012 -0.00001 -3.13832 D3 3.13481 0.00000 -0.00013 0.00007 -0.00006 3.13475 D4 0.00714 0.00000 0.00000 -0.00005 -0.00005 0.00709 D5 -2.03782 0.00000 0.00009 -0.00002 0.00006 -2.03776 D6 -0.00349 0.00001 0.00008 0.00010 0.00018 -0.00332 D7 2.13150 0.00000 0.00010 -0.00002 0.00008 2.13158 D8 1.11727 0.00000 0.00021 -0.00013 0.00008 1.11735 D9 -3.13159 0.00001 0.00020 -0.00001 0.00019 -3.13140 D10 -0.99660 0.00000 0.00023 -0.00013 0.00009 -0.99650 D11 -3.01672 0.00001 -0.00004 0.00061 0.00058 -3.01614 D12 -0.99269 0.00000 -0.00005 0.00052 0.00046 -0.99223 D13 1.15720 0.00001 -0.00003 0.00064 0.00061 1.15781 D14 1.14095 0.00000 -0.00003 0.00047 0.00045 1.14140 D15 -3.11821 -0.00001 -0.00004 0.00037 0.00033 -3.11788 D16 -0.96832 0.00000 -0.00002 0.00050 0.00048 -0.96784 D17 -0.87673 0.00001 -0.00001 0.00059 0.00059 -0.87615 D18 1.14729 0.00000 -0.00002 0.00050 0.00047 1.14777 D19 -2.98600 0.00001 0.00000 0.00062 0.00062 -2.98538 D20 1.05215 0.00000 -0.00012 -0.00013 -0.00025 1.05190 D21 -2.08416 0.00000 -0.00005 -0.00012 -0.00018 -2.08434 D22 -1.04552 0.00000 -0.00012 -0.00001 -0.00013 -1.04565 D23 2.10136 0.00000 -0.00005 -0.00001 -0.00005 2.10130 D24 -3.08580 0.00000 -0.00011 -0.00009 -0.00019 -3.08599 D25 0.06108 0.00000 -0.00003 -0.00008 -0.00012 0.06096 D26 -3.13876 0.00000 -0.00005 0.00001 -0.00004 -3.13880 D27 -0.00291 0.00000 0.00003 0.00012 0.00015 -0.00277 D28 0.00827 0.00000 0.00003 0.00001 0.00004 0.00831 D29 -3.13906 0.00001 0.00010 0.00013 0.00023 -3.13883 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.726075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5044 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1013 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,9) 1.55 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1001 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,12) 1.505 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3338 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4264 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8405 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7327 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2211 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9319 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8426 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4936 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6621 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.4622 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5366 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.301 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1449 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.8352 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4394 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9259 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0115 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.924 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5861 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.4745 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9387 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8613 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6034 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5346 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6096 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.812 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6113 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.4089 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -116.7587 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.2001 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.1257 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0148 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.4266 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.1008 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.8452 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.877 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.3028 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 65.3716 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -178.6601 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.4804 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2331 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 65.7351 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.0852 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.2835 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -119.4137 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -59.9038 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.399 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.8032 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.4996 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.838 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.167 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4741 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114343 -0.294320 0.021996 2 1 0 -0.128040 -0.316661 1.108638 3 1 0 0.801051 -0.636008 -0.458147 4 6 0 -1.160615 0.132636 -0.686165 5 1 0 -2.059654 0.459798 -0.163058 6 6 0 -1.218723 0.189284 -2.188401 7 1 0 -1.328744 1.235975 -2.512714 8 1 0 -0.270868 -0.169736 -2.608285 9 6 0 -2.385926 -0.632621 -2.792274 10 1 0 -2.266419 -0.634270 -3.885908 11 1 0 -2.307878 -1.675396 -2.460915 12 6 0 -3.745140 -0.085614 -2.448458 13 1 0 -3.942718 0.933959 -2.786855 14 6 0 -4.694067 -0.737321 -1.774745 15 1 0 -5.658938 -0.285162 -1.560508 16 1 0 -4.542759 -1.753359 -1.415400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.088685 1.849326 0.000000 4 C 1.333592 2.118819 2.119183 0.000000 5 H 2.094559 2.439515 3.077581 1.090389 0.000000 6 C 2.517814 3.509421 2.784667 1.504427 2.209605 7 H 3.200208 4.119048 3.501656 2.140538 2.580225 8 H 2.637878 3.722566 2.447348 2.139538 3.094383 9 C 3.632445 4.518296 3.950314 2.553959 2.865765 10 H 4.474228 5.442336 4.599882 3.471211 3.885788 11 H 3.589403 4.397677 3.841464 2.781175 3.146555 12 C 4.396521 5.078359 4.993208 3.135775 2.891607 13 H 4.904566 5.593807 5.512805 3.577026 3.264210 14 C 4.939474 5.416591 5.651550 3.798305 3.312214 15 H 5.766016 6.141349 6.562755 4.601516 3.932261 16 H 4.879116 5.284375 5.542663 3.940516 3.554185 6 7 8 9 10 6 C 0.000000 7 H 1.101292 0.000000 8 H 1.097100 1.761891 0.000000 9 C 1.550018 2.165049 2.172921 0.000000 10 H 2.158110 2.502541 2.414609 1.100145 0.000000 11 H 2.176593 3.072046 2.537349 1.096937 1.765295 12 C 2.554600 2.754940 3.478964 1.504955 2.133988 13 H 2.886665 2.645605 3.838295 2.208575 2.545042 14 C 3.620459 3.970377 4.536698 2.524647 3.218866 15 H 4.509419 4.687337 5.490215 3.514340 4.127777 16 H 3.926909 4.524390 4.709553 2.793522 3.540832 11 12 13 14 15 11 H 0.000000 12 C 2.143195 0.000000 13 H 3.096397 1.092282 0.000000 14 C 2.654187 1.333819 2.093339 0.000000 15 H 3.738059 2.119173 2.436307 1.086886 0.000000 16 H 2.468577 2.117729 3.076137 1.088281 1.850004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -2.586142 -0.683508 0.184615 2 1 0 -3.021850 -1.676077 0.104368 3 1 0 -3.185618 0.069049 0.694048 4 6 0 -1.383559 -0.400364 -0.317473 5 1 0 -0.815386 -1.187338 -0.814262 6 6 0 -0.713747 0.944651 -0.242728 7 1 0 -0.573868 1.342585 -1.260041 8 1 0 -1.366026 1.653175 0.282775 9 6 0 0.667455 0.908049 0.459765 10 1 0 1.012383 1.945882 0.579131 11 1 0 0.553265 0.491497 1.468088 12 6 0 1.706918 0.130469 -0.301666 13 1 0 1.934370 0.502288 -1.303213 14 6 0 2.345902 -0.951516 0.145637 15 1 0 3.090405 -1.467443 -0.455076 16 1 0 2.151362 -1.360312 1.135281 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1042675 1.8566720 1.6105524 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18299 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80867 -0.76468 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36728 -0.36043 -0.33536 Alpha occ. eigenvalues -- -0.32802 -0.25785 -0.24532 Alpha virt. eigenvalues -- 0.01898 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19361 0.20125 0.23672 0.29426 0.31094 Alpha virt. eigenvalues -- 0.37094 0.37665 0.49248 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53909 0.55685 0.57960 0.61596 0.62901 Alpha virt. eigenvalues -- 0.63982 0.66329 0.67688 0.68831 0.70120 Alpha virt. eigenvalues -- 0.72197 0.76129 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88744 0.89646 0.92161 0.92669 Alpha virt. eigenvalues -- 0.93609 0.96697 0.97785 1.00038 1.07858 Alpha virt. eigenvalues -- 1.14002 1.15092 1.23568 1.27756 1.38528 Alpha virt. eigenvalues -- 1.42075 1.47741 1.51558 1.57196 1.63022 Alpha virt. eigenvalues -- 1.68434 1.71006 1.80589 1.84186 1.87285 Alpha virt. eigenvalues -- 1.89315 1.94672 1.98401 1.98789 2.05191 Alpha virt. eigenvalues -- 2.09378 2.17603 2.19312 2.23506 2.24570 Alpha virt. eigenvalues -- 2.33399 2.36188 2.43007 2.48730 2.50198 Alpha virt. eigenvalues -- 2.57102 2.61797 2.77957 2.79475 2.87489 Alpha virt. eigenvalues -- 2.89326 4.10887 4.13188 4.18462 4.33354 Alpha virt. eigenvalues -- 4.42183 4.50174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009164 0.366552 0.367732 0.685404 -0.045462 -0.034875 2 H 0.366552 0.569436 -0.044165 -0.026048 -0.007781 0.005046 3 H 0.367732 -0.044165 0.577875 -0.034916 0.005910 -0.012369 4 C 0.685404 -0.026048 -0.034916 4.771192 0.366786 0.395986 5 H -0.045462 -0.007781 0.005910 0.366786 0.593630 -0.058079 6 C -0.034875 0.005046 -0.012369 0.395986 -0.058079 5.066774 7 H 0.000224 -0.000217 0.000193 -0.036264 -0.001114 0.365015 8 H -0.006152 0.000048 0.007216 -0.039722 0.005396 0.363187 9 C -0.000980 -0.000119 0.000134 -0.046192 -0.003508 0.344368 10 H -0.000035 0.000003 -0.000015 0.005400 0.000061 -0.037632 11 H 0.001506 -0.000046 0.000049 -0.002276 0.000037 -0.036372 12 C 0.000197 0.000002 0.000009 -0.003551 0.008097 -0.046809 13 H -0.000007 0.000000 0.000000 -0.000439 0.000132 -0.001341 14 C 0.000122 0.000002 -0.000001 0.000575 0.002272 -0.001491 15 H 0.000001 0.000000 0.000000 -0.000029 0.000036 -0.000124 16 H -0.000009 0.000000 0.000000 0.000023 0.000054 0.000224 7 8 9 10 11 12 1 C 0.000224 -0.006152 -0.000980 -0.000035 0.001506 0.000197 2 H -0.000217 0.000048 -0.000119 0.000003 -0.000046 0.000002 3 H 0.000193 0.007216 0.000134 -0.000015 0.000049 0.000009 4 C -0.036264 -0.039722 -0.046192 0.005400 -0.002276 -0.003551 5 H -0.001114 0.005396 -0.003508 0.000061 0.000037 0.008097 6 C 0.365015 0.363187 0.344368 -0.037632 -0.036372 -0.046809 7 H 0.606817 -0.034638 -0.045814 -0.002239 0.005777 -0.005498 8 H -0.034638 0.596558 -0.029084 -0.003731 -0.002259 0.004309 9 C -0.045814 -0.029084 5.051991 0.359606 0.365770 0.402609 10 H -0.002239 -0.003731 0.359606 0.604318 -0.033753 -0.034316 11 H 0.005777 -0.002259 0.365770 -0.033753 0.589717 -0.039249 12 C -0.005498 0.004309 0.402609 -0.034316 -0.039249 4.767353 13 H 0.004439 -0.000071 -0.058207 -0.002073 0.005396 0.366366 14 C 0.000216 -0.000091 -0.035078 0.000967 -0.006400 0.684271 15 H 0.000004 0.000003 0.005031 -0.000211 0.000060 -0.024842 16 H 0.000022 -0.000008 -0.012321 0.000150 0.006852 -0.034785 13 14 15 16 1 C -0.000007 0.000122 0.000001 -0.000009 2 H 0.000000 0.000002 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C -0.000439 0.000575 -0.000029 0.000023 5 H 0.000132 0.002272 0.000036 0.000054 6 C -0.001341 -0.001491 -0.000124 0.000224 7 H 0.004439 0.000216 0.000004 0.000022 8 H -0.000071 -0.000091 0.000003 -0.000008 9 C -0.058207 -0.035078 0.005031 -0.012321 10 H -0.002073 0.000967 -0.000211 0.000150 11 H 0.005396 -0.006400 0.000060 0.006852 12 C 0.366366 0.684271 -0.024842 -0.034785 13 H 0.612336 -0.047392 -0.008273 0.006123 14 C -0.047392 5.007538 0.364648 0.369256 15 H -0.008273 0.364648 0.568992 -0.043570 16 H 0.006123 0.369256 -0.043570 0.570645 Mulliken atomic charges: 1 1 C -0.343382 2 H 0.137287 3 H 0.132349 4 C -0.035932 5 H 0.133534 6 C -0.311508 7 H 0.143078 8 H 0.139039 9 C -0.298207 10 H 0.143500 11 H 0.145189 12 C -0.044163 13 H 0.123011 14 C -0.339415 15 H 0.138275 16 H 0.137346 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073747 2 H 0.000000 3 H 0.000000 4 C 0.097602 5 H 0.000000 6 C -0.029391 7 H 0.000000 8 H 0.000000 9 C -0.009518 10 H 0.000000 11 H 0.000000 12 C 0.078848 13 H 0.000000 14 C -0.063794 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 790.0995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1515 Y= 0.3578 Z= -0.0771 Tot= 0.3961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1580 YY= -36.8590 ZZ= -38.0933 XY= -0.6749 XZ= -1.6055 YZ= -0.0474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1213 YY= 1.1778 ZZ= -0.0565 XY= -0.6749 XZ= -1.6055 YZ= -0.0474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9391 YYY= 0.1226 ZZZ= -0.1780 XYY= -0.4393 XXY= -4.3060 XXZ= 0.8162 XZZ= 3.4661 YZZ= 0.6889 YYZ= -0.0982 XYZ= -1.6186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.9192 YYYY= -212.1447 ZZZZ= -92.1625 XXXY= -9.6228 XXXZ= -24.4470 YYYX= 3.9212 YYYZ= 1.4195 ZZZX= -1.1594 ZZZY= -2.1086 XXYY= -153.6911 XXZZ= -148.0890 YYZZ= -51.0966 XXYZ= 1.7955 YYXZ= 0.5419 ZZXY= -3.0961 N-N= 2.156843259462D+02 E-N=-9.733705761860D+02 KE= 2.322207349763D+02 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=1.08695723 B2=1.08868457 B3=1.33359244 B4=1.09038872 B5=1.50442655 B6=1.10129208 B7=1.09709976 B8=1.5500176 B9=1.10014508 B10=1.09693684 B11=1.50495512 B12=1.09228156 B13=1.33381866 B14=1.08688639 B15=1.08828099 A1=116.42638762 A2=121.73271992 A3=119.22106609 A4=124.93194429 A5=109.49357357 A6=109.6620647 A7=113.46215058 A8=107.83518862 A9=109.43935929 A10=113.4760266 A11=115.58607594 A12=125.47450971 A13=121.86129938 A14=121.60336281 D1=179.79046369 D2=179.61126265 D3=0.40892495 D4=-116.75867817 D5=-0.20012024 D6=122.12570916 D7=-172.84522439 D8=-56.87695484 D9=66.30275107 D10=60.28352122 D11=-119.41367341 D12=-179.83795991 D13=-0.16701457 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Feb-2011|0||# opt b3 lyp/6-31g(d) geom=connectivity||gauche_15hexadiene_b3lyp_631gd_opt||0, 1|C,-0.1143426968,-0.2943203359,0.021996271|H,-0.1280397652,-0.3166607 538,1.1086375752|H,0.8010508574,-0.636008431,-0.4581474255|C,-1.160614 5007,0.1326362712,-0.6861648454|H,-2.0596542886,0.4597977187,-0.163058 3555|C,-1.2187230071,0.189284356,-2.1884010606|H,-1.3287443923,1.23597 47879,-2.5127137045|H,-0.270867865,-0.1697363477,-2.608285144|C,-2.385 9260937,-0.6326212086,-2.7922741974|H,-2.2664189103,-0.6342702998,-3.8 859078272|H,-2.3078781688,-1.6753962255,-2.4609145586|C,-3.7451404004, -0.0856141773,-2.4484578373|H,-3.942717697,0.9339591406,-2.7868547468| C,-4.6940669213,-0.7373212927,-1.7747453456|H,-5.6589381663,-0.2851619 44,-1.5605084808|H,-4.5427593782,-1.7533590343,-1.4154003169||Version= IA32W-G03RevE.01|State=1-A|HF=-234.6113293|RMSD=4.548e-009|RMSF=1.621e -005|Thermal=0.|Dipole=-0.0019052,0.0445037,-0.1493407|PG=C01 [X(C6H10 )]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 8 minutes 52.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 14:05:33 2011.