Entering Link 1 = C:\G03W\l1.exe PID= 3784. 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 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\anti2hfopt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; -------------------- Anti 2 opt HF method -------------------- 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 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 5 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 0.96 B8 1.54 B9 1.45 B10 1.3552 B11 1.07 B12 0.96 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47124 A3 109.47121 A4 109.47124 A5 109.47122 A6 128.97043 A7 109.47122 A8 117.8025 A9 120. A10 138.54127 A11 109.98352 A12 120. A13 120. A14 99.40806 D1 -119.99999 D2 180. D3 -60.00004 D4 -60.00003 D5 -49.01738 D6 180. D7 67.85909 D8 149.99998 D9 -172.40939 D10 -12.64013 D11 149.99998 D12 180. D13 68.59658 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 0.96 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.45 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 0.96 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4713 estimate D2E/DX2 ! ! A13 A(1,7,8) 128.9704 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 108.79 estimate D2E/DX2 ! ! A16 A(4,9,10) 117.8025 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 70.2473 estimate D2E/DX2 ! ! A19 A(7,11,12) 138.5413 estimate D2E/DX2 ! ! A20 A(7,11,13) 109.9835 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.13 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 99.4081 estimate D2E/DX2 ! ! A24 A(15,14,16) 103.3004 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 59.9999 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -169.0174 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 70.9826 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -49.0174 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 67.8591 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -52.1409 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -172.1409 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -172.4094 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -12.6401 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 23.1124 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -177.1184 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 68.5966 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -68.5966 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -1.734769 -1.257405 -0.156667 6 1 0 -0.725964 -1.257405 -1.583333 7 6 0 -0.725963 1.257405 -0.513334 8 1 0 -1.011604 1.467765 -1.405387 9 6 0 0.000000 -2.514809 0.000001 10 1 0 -0.044828 -2.787929 1.423341 11 6 0 -0.706587 2.397482 0.219070 12 1 0 -1.161140 3.366058 0.207166 13 1 0 -0.379958 2.214084 1.102970 14 6 0 -0.696977 -3.654886 0.225868 15 1 0 -0.192574 -4.528537 0.582535 16 1 0 -0.947205 -3.909652 -0.782785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747302 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.269975 3.050445 2.708542 2.881649 3.083638 9 C 2.514809 2.732977 2.732978 1.540000 2.148263 10 H 3.130568 2.810588 3.471472 2.560694 2.773955 11 C 2.509019 2.640315 3.003658 3.727598 3.815302 12 H 3.566722 3.663751 4.044368 4.699458 4.673097 13 H 2.502615 2.246692 2.993555 3.844918 3.933629 14 C 3.727598 3.815302 4.075197 2.509019 2.640314 15 H 4.569911 4.558767 4.778396 3.490808 3.691218 16 H 4.098210 4.428926 4.392372 2.675064 2.836670 6 7 8 9 10 6 H 0.000000 7 C 2.732977 0.000000 8 H 2.745871 0.960000 0.000000 9 C 2.148264 3.875582 4.342736 0.000000 10 H 3.441880 4.536450 5.200701 1.450000 0.000000 11 C 4.075197 1.355200 1.896383 4.967682 5.364390 12 H 4.977115 2.270444 2.495236 5.997980 6.371561 13 H 4.403088 1.909815 2.692178 4.870662 5.023454 14 C 3.003659 4.967682 5.385308 1.355200 1.615814 15 H 3.959268 5.912914 6.370109 2.105120 1.938685 16 H 2.779252 5.178805 5.413723 1.858907 2.634300 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 0.960000 1.655220 0.000000 14 C 6.052379 7.036295 5.942611 0.000000 15 H 6.954571 7.962641 6.765273 1.070000 0.000000 16 H 6.390739 7.345864 6.432572 1.070000 1.678269 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 -0.617703 -0.315374 0.407842 2 1 0 -0.594916 -1.259779 -0.094630 3 1 0 -0.588528 -0.473408 1.465705 4 6 0 0.601187 0.523129 -0.019733 5 1 0 0.572012 0.681163 -1.077596 6 1 0 0.578400 1.467535 0.482738 7 6 0 -1.911380 0.432814 0.036070 8 1 0 -2.150963 1.346487 0.207539 9 6 0 1.894865 -0.225059 0.352039 10 1 0 2.196419 -1.450511 -0.361987 11 6 0 -3.034137 -0.263648 -0.265468 12 1 0 -4.018672 -0.074873 -0.639574 13 1 0 -2.820174 -1.190305 -0.396334 14 6 0 3.013330 -0.056791 -0.394478 15 1 0 3.912184 -0.576636 -0.136169 16 1 0 3.237267 0.959902 -0.147320 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9104540 1.3059592 1.2768170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4570568316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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) 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= 4895564. SCF Done: E(RHF) = -231.430265684 A.U. after 15 cycles Convg = 0.4184D-08 -V/T = 1.9997 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21037 -11.18364 -11.18327 -11.17284 -11.16626 Alpha occ. eigenvalues -- -11.14589 -1.11147 -1.07032 -0.99766 -0.87059 Alpha occ. eigenvalues -- -0.79992 -0.73185 -0.65742 -0.63964 -0.61667 Alpha occ. eigenvalues -- -0.59489 -0.54125 -0.52515 -0.50124 -0.47936 Alpha occ. eigenvalues -- -0.39991 -0.35460 -0.34312 Alpha virt. eigenvalues -- 0.09503 0.17530 0.19758 0.29178 0.30457 Alpha virt. eigenvalues -- 0.31855 0.33531 0.33611 0.34744 0.35786 Alpha virt. eigenvalues -- 0.38701 0.40857 0.42314 0.47466 0.49565 Alpha virt. eigenvalues -- 0.56995 0.58302 0.86204 0.89094 0.92709 Alpha virt. eigenvalues -- 0.95403 0.97248 1.00280 1.01683 1.03360 Alpha virt. eigenvalues -- 1.05919 1.10039 1.10317 1.12145 1.13387 Alpha virt. eigenvalues -- 1.15752 1.21077 1.28031 1.30247 1.31758 Alpha virt. eigenvalues -- 1.34385 1.37909 1.39256 1.42764 1.43888 Alpha virt. eigenvalues -- 1.45871 1.47362 1.51496 1.54501 1.62469 Alpha virt. eigenvalues -- 1.77045 1.92601 2.05585 2.06639 2.20065 Alpha virt. eigenvalues -- 2.58516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.412274 0.392202 0.383836 0.234403 -0.051360 -0.042276 2 H 0.392202 0.472198 -0.020073 -0.045065 -0.000601 0.003021 3 H 0.383836 -0.020073 0.483050 -0.047116 0.003090 -0.001150 4 C 0.234403 -0.045065 -0.047116 5.556431 0.383964 0.369793 5 H -0.051360 -0.000601 0.003090 0.383964 0.467983 -0.017455 6 H -0.042276 0.003021 -0.001150 0.369793 -0.017455 0.487792 7 C 0.276985 -0.044816 -0.046075 -0.086056 0.002796 -0.000771 8 H -0.024314 0.001560 0.000649 -0.002349 0.000352 0.000920 9 C -0.076205 -0.000297 0.002460 0.258478 -0.040409 -0.043489 10 H -0.002831 0.002625 0.000256 -0.035524 0.004115 0.001714 11 C -0.079666 -0.000453 -0.001474 0.003252 0.000127 0.000033 12 H 0.001641 0.000062 -0.000045 -0.000036 -0.000003 0.000001 13 H -0.004698 0.003435 0.000195 0.000041 0.000013 0.000002 14 C 0.005161 -0.000210 -0.000019 -0.093271 -0.009711 -0.000091 15 H -0.000073 -0.000008 -0.000001 0.004518 -0.000079 -0.000146 16 H -0.000115 0.000026 0.000010 -0.010610 0.002070 0.003578 7 8 9 10 11 12 1 C 0.276985 -0.024314 -0.076205 -0.002831 -0.079666 0.001641 2 H -0.044816 0.001560 -0.000297 0.002625 -0.000453 0.000062 3 H -0.046075 0.000649 0.002460 0.000256 -0.001474 -0.000045 4 C -0.086056 -0.002349 0.258478 -0.035524 0.003252 -0.000036 5 H 0.002796 0.000352 -0.040409 0.004115 0.000127 -0.000003 6 H -0.000771 0.000920 -0.043489 0.001714 0.000033 0.000001 7 C 5.300704 0.399832 0.004944 0.000136 0.558952 -0.020677 8 H 0.399832 0.456137 0.000011 0.000001 -0.071789 -0.001906 9 C 0.004944 0.000011 5.533003 0.291406 -0.000072 0.000000 10 H 0.000136 0.000001 0.291406 0.756427 -0.000002 0.000000 11 C 0.558952 -0.071789 -0.000072 -0.000002 5.228457 0.388006 12 H -0.020677 -0.001906 0.000000 0.000000 0.388006 0.452501 13 H -0.083201 0.006387 -0.000003 -0.000001 0.397225 -0.038195 14 C -0.000153 -0.000001 0.352200 -0.127054 0.000001 0.000000 15 H 0.000000 0.000000 -0.056549 -0.038073 0.000000 0.000000 16 H 0.000008 0.000000 -0.115067 0.024019 0.000000 0.000000 13 14 15 16 1 C -0.004698 0.005161 -0.000073 -0.000115 2 H 0.003435 -0.000210 -0.000008 0.000026 3 H 0.000195 -0.000019 -0.000001 0.000010 4 C 0.000041 -0.093271 0.004518 -0.010610 5 H 0.000013 -0.009711 -0.000079 0.002070 6 H 0.000002 -0.000091 -0.000146 0.003578 7 C -0.083201 -0.000153 0.000000 0.000008 8 H 0.006387 -0.000001 0.000000 0.000000 9 C -0.000003 0.352200 -0.056549 -0.115067 10 H -0.000001 -0.127054 -0.038073 0.024019 11 C 0.397225 0.000001 0.000000 0.000000 12 H -0.038195 0.000000 0.000000 0.000000 13 H 0.514358 0.000000 0.000000 0.000000 14 C 0.000000 5.595572 0.410482 0.339958 15 H 0.000000 0.410482 0.498126 -0.058537 16 H 0.000000 0.339958 -0.058537 0.623530 Mulliken atomic charges: 1 1 C -0.424962 2 H 0.236396 3 H 0.242408 4 C -0.490855 5 H 0.255108 6 H 0.238524 7 C -0.262607 8 H 0.234508 9 C -0.110409 10 H 0.122787 11 C -0.422596 12 H 0.218651 13 H 0.204440 14 C -0.472865 15 H 0.240340 16 H 0.191131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053842 2 H 0.000000 3 H 0.000000 4 C 0.002777 5 H 0.000000 6 H 0.000000 7 C -0.028098 8 H 0.000000 9 C 0.012377 10 H 0.000000 11 C 0.000496 12 H 0.000000 13 H 0.000000 14 C -0.041394 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.7762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0540 Y= 0.5858 Z= -0.3377 Tot= 0.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0988 YY= -38.9092 ZZ= -42.0141 XY= 0.3140 XZ= 0.7073 YZ= 1.9052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5752 YY= 0.7648 ZZ= -2.3401 XY= 0.3140 XZ= 0.7073 YZ= 1.9052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6578 YYY= 2.9122 ZZZ= 1.0001 XYY= -3.3623 XXY= -2.4543 XXZ= -5.2579 XZZ= -3.4182 YZZ= 1.0987 YYZ= -0.5324 XYZ= 1.7827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.1936 YYYY= -109.5666 ZZZZ= -77.4595 XXXY= -11.6586 XXXZ= 37.1811 YYYX= 2.0275 YYYZ= 5.0988 ZZZX= -0.0356 ZZZY= 0.4228 XXYY= -207.4309 XXZZ= -225.8744 YYZZ= -32.6110 XXYZ= 10.9018 YYXZ= -0.5133 ZZXY= 3.1804 N-N= 2.114570568316D+02 E-N=-9.606740090619D+02 KE= 2.314940321414D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029609725 0.012249361 -0.026837131 2 1 0.001363872 0.000820870 0.007724150 3 1 0.009777003 -0.001011293 -0.002463846 4 6 0.030794606 -0.005862513 0.007742454 5 1 -0.008007256 -0.000674899 0.000770543 6 1 -0.001072976 -0.001271906 -0.011654836 7 6 0.051013603 0.058294082 0.114012760 8 1 -0.041020020 -0.011811296 -0.123713620 9 6 -0.037928723 -0.002900894 0.159482031 10 1 0.032098026 0.059291848 -0.041814471 11 6 -0.041476259 -0.039762494 -0.061226911 12 1 -0.002012326 0.000153726 -0.031483045 13 1 0.048890848 -0.009711406 0.119489871 14 6 0.059185730 -0.031341723 -0.126088003 15 1 -0.003176699 0.001164491 0.028780555 16 1 -0.068819703 -0.027625954 -0.012720501 ------------------------------------------------------------------- Cartesian Forces: Max 0.159482031 RMS 0.050857832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.128507596 RMS 0.032193749 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 0.01135 0.02681 Eigenvalues --- 0.02681 0.02922 0.04038 0.04356 0.04356 Eigenvalues --- 0.05410 0.05410 0.06937 0.08669 0.08669 Eigenvalues --- 0.10477 0.12376 0.12376 0.12732 0.15515 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.21983 0.22052 0.23200 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 0.53930 Eigenvalues --- 0.55473 0.554731000.000001000.000001000.00000 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=-1.74620350D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.04372496 RMS(Int)= 0.00179009 Iteration 2 RMS(Cart)= 0.00177107 RMS(Int)= 0.00077861 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00077861 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00772 0.00000 0.00580 0.00580 2.02780 R2 2.02201 0.01004 0.00000 0.00753 0.00753 2.02954 R3 2.91018 0.00458 0.00000 0.00409 0.00409 2.91427 R4 2.91018 -0.01527 0.00000 -0.01363 -0.01363 2.89655 R5 2.02201 0.00781 0.00000 0.00586 0.00586 2.02786 R6 2.02201 0.01165 0.00000 0.00875 0.00875 2.03075 R7 2.91018 -0.00509 0.00000 -0.00454 -0.00454 2.90564 R8 1.81414 0.12457 0.00000 0.07009 0.07009 1.88423 R9 2.56096 -0.02694 0.00000 -0.01549 -0.01549 2.54547 R10 2.74010 -0.05321 0.00000 -0.07232 -0.07232 2.66779 R11 2.56096 0.03688 0.00000 0.02120 0.02120 2.58216 R12 2.02201 0.00134 0.00000 0.00101 0.00101 2.02302 R13 1.81414 0.12851 0.00000 0.07231 0.07231 1.88645 R14 2.02201 0.00715 0.00000 0.00536 0.00536 2.02737 R15 2.02201 0.03466 0.00000 0.02601 0.02601 2.04802 A1 1.91063 0.00061 0.00000 -0.00067 -0.00068 1.90995 A2 1.91063 -0.00219 0.00000 -0.00208 -0.00208 1.90855 A3 1.91063 -0.00343 0.00000 -0.00368 -0.00368 1.90696 A4 1.91063 -0.00276 0.00000 -0.00265 -0.00266 1.90797 A5 1.91063 -0.00206 0.00000 -0.00153 -0.00154 1.90910 A6 1.91063 0.00983 0.00000 0.01062 0.01062 1.92125 A7 1.91063 -0.00127 0.00000 -0.00037 -0.00037 1.91026 A8 1.91063 -0.00220 0.00000 -0.00206 -0.00205 1.90858 A9 1.91063 0.00987 0.00000 0.01071 0.01071 1.92134 A10 1.91063 0.00029 0.00000 -0.00118 -0.00119 1.90945 A11 1.91063 -0.00293 0.00000 -0.00274 -0.00276 1.90787 A12 1.91063 -0.00376 0.00000 -0.00436 -0.00436 1.90627 A13 2.25096 -0.03291 0.00000 -0.04042 -0.04051 2.21045 A14 2.09440 0.00041 0.00000 0.00114 0.00114 2.09554 A15 1.89874 0.03381 0.00000 0.04286 0.04292 1.94167 A16 2.05604 -0.02634 0.00000 -0.03010 -0.03133 2.02471 A17 2.09440 -0.00496 0.00000 0.00432 0.00475 2.09915 A18 1.22605 0.06035 0.00000 0.09834 0.09860 1.32464 A19 2.41800 -0.04476 0.00000 -0.05403 -0.05397 2.36403 A20 1.91957 0.03577 0.00000 0.04476 0.04481 1.96439 A21 1.90468 0.01062 0.00000 0.01395 0.01401 1.91868 A22 2.09440 0.00357 0.00000 0.01034 0.00831 2.10271 A23 1.73500 0.10284 0.00000 0.13622 0.13368 1.86868 A24 1.80293 -0.00246 0.00000 0.01501 0.01093 1.81386 D1 1.04720 0.00209 0.00000 0.00349 0.00350 1.05069 D2 3.14159 0.00032 0.00000 0.00056 0.00056 -3.14103 D3 -1.04720 0.00041 0.00000 0.00052 0.00052 -1.04668 D4 3.14159 -0.00019 0.00000 -0.00023 -0.00023 3.14137 D5 -1.04720 -0.00196 0.00000 -0.00316 -0.00316 -1.05036 D6 1.04720 -0.00187 0.00000 -0.00320 -0.00320 1.04399 D7 -1.04720 0.00161 0.00000 0.00277 0.00277 -1.04443 D8 1.04720 -0.00016 0.00000 -0.00016 -0.00016 1.04703 D9 3.14159 -0.00007 0.00000 -0.00020 -0.00021 3.14139 D10 -2.94991 0.00408 0.00000 0.00815 0.00802 -2.94189 D11 0.52360 -0.00799 0.00000 -0.01507 -0.01493 0.50867 D12 1.23888 0.00670 0.00000 0.01217 0.01203 1.25091 D13 -1.57080 -0.00538 0.00000 -0.01106 -0.01092 -1.58172 D14 -0.85551 0.00532 0.00000 0.00985 0.00971 -0.84581 D15 2.61799 -0.00675 0.00000 -0.01337 -0.01324 2.60475 D16 1.18436 -0.02857 0.00000 -0.05219 -0.05191 1.13245 D17 2.61799 0.03060 0.00000 0.05637 0.05610 2.67409 D18 -0.91003 -0.03127 0.00000 -0.05662 -0.05633 -0.96636 D19 0.52360 0.02790 0.00000 0.05195 0.05168 0.57527 D20 -3.00443 -0.02753 0.00000 -0.05083 -0.05056 -3.05499 D21 -1.57080 0.03164 0.00000 0.05773 0.05745 -1.51335 D22 -3.00911 -0.01003 0.00000 -0.01659 -0.01634 -3.02545 D23 -0.22061 0.00447 0.00000 0.01259 0.01283 -0.20778 D24 0.40339 -0.00917 0.00000 -0.02217 -0.02241 0.38098 D25 -3.09130 0.00533 0.00000 0.00701 0.00676 -3.08454 D26 3.14159 0.02602 0.00000 0.03408 0.03487 -3.10672 D27 1.19724 -0.04287 0.00000 -0.08178 -0.08404 1.11320 D28 -1.19724 0.02503 0.00000 0.04544 0.04770 -1.14954 D29 3.14159 -0.04385 0.00000 -0.07042 -0.07121 3.07038 Item Value Threshold Converged? Maximum Force 0.128508 0.000450 NO RMS Force 0.032194 0.000300 NO Maximum Displacement 0.153994 0.001800 NO RMS Displacement 0.043194 0.001200 NO Predicted change in Energy=-6.480704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002020 0.011939 0.009331 2 1 0 -0.000231 0.015889 1.082389 3 1 0 1.015576 0.011393 -0.345846 4 6 0 -0.717242 -1.254154 -0.498549 5 1 0 -1.730293 -1.255854 -0.144618 6 1 0 -0.714507 -1.258419 -1.573165 7 6 0 -0.715669 1.265928 -0.502408 8 1 0 -1.002058 1.446829 -1.440198 9 6 0 0.002779 -2.512155 0.014488 10 1 0 -0.012370 -2.707260 1.412590 11 6 0 -0.707737 2.395061 0.232042 12 1 0 -1.182366 3.352265 0.164737 13 1 0 -0.373882 2.245296 1.160827 14 6 0 -0.685872 -3.680662 0.180168 15 1 0 -0.194178 -4.551718 0.568082 16 1 0 -1.028695 -3.989611 -0.800427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073067 0.000000 3 H 1.073986 1.752638 0.000000 4 C 1.542164 2.150924 2.151182 0.000000 5 H 2.152187 2.473052 3.030875 1.073100 0.000000 6 H 2.152095 3.030844 2.472230 1.074628 1.752876 7 C 1.532789 2.141501 2.143730 2.520085 2.741689 8 H 2.273371 3.068336 2.707199 2.874566 3.084372 9 C 2.524099 2.744345 2.742972 1.537597 2.146426 10 H 3.059965 2.743122 3.397035 2.502162 2.735458 11 C 2.496523 2.623759 2.997605 3.721642 3.810076 12 H 3.547492 3.656629 4.031510 4.677113 4.650880 13 H 2.540695 2.261863 3.031663 3.888132 3.975184 14 C 3.760011 3.866341 4.099132 2.519838 2.660073 15 H 4.601919 4.600561 4.808404 3.505029 3.705443 16 H 4.210758 4.543871 4.515941 2.769632 2.897542 6 7 8 9 10 6 H 0.000000 7 C 2.742052 0.000000 8 H 2.723735 0.997093 0.000000 9 C 2.146391 3.880369 4.335824 0.000000 10 H 3.392178 4.466326 5.135595 1.411732 0.000000 11 C 4.075136 1.347005 1.944776 4.963158 5.283077 12 H 4.949505 2.239574 2.497801 5.984862 6.296338 13 H 4.457214 1.960187 2.792398 4.908086 4.972111 14 C 2.990361 4.993551 5.386717 1.366418 1.708795 15 H 3.962512 5.938258 6.377180 2.122516 2.036731 16 H 2.855740 5.273281 5.474021 1.977600 2.752233 11 12 13 14 15 11 C 0.000000 12 H 1.070534 0.000000 13 H 0.998264 1.694469 0.000000 14 C 6.075984 7.050447 6.014649 0.000000 15 H 6.973837 7.975723 6.825177 1.072837 0.000000 16 H 6.475573 7.406639 6.568818 1.083764 1.698588 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 -0.630870 -0.326064 0.397775 2 1 0 -0.618644 -1.261860 -0.127210 3 1 0 -0.599894 -0.509360 1.455550 4 6 0 0.601183 0.505978 -0.012130 5 1 0 0.572450 0.690185 -1.068911 6 1 0 0.589266 1.442909 0.514029 7 6 0 -1.917039 0.431863 0.050273 8 1 0 -2.122128 1.384449 0.261727 9 6 0 1.891464 -0.254095 0.336680 10 1 0 2.107064 -1.461315 -0.362693 11 6 0 -3.033934 -0.247542 -0.274343 12 1 0 -4.008219 0.013116 -0.633327 13 1 0 -2.858417 -1.216320 -0.439247 14 6 0 3.037285 -0.027937 -0.372577 15 1 0 3.930945 -0.579414 -0.152973 16 1 0 3.319042 1.004400 -0.201010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9803395 1.2989175 1.2685855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6876417454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.493312337 A.U. after 14 cycles Convg = 0.1981D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024435631 0.007696092 -0.023103794 2 1 0.001797365 0.000373572 0.005657362 3 1 0.007385849 -0.001069883 -0.001377178 4 6 0.029465137 -0.002923239 0.002872551 5 1 -0.005529789 -0.000475025 0.000336232 6 1 -0.001689607 -0.000575236 -0.008088005 7 6 0.037617035 0.056459802 0.071429223 8 1 -0.026235246 -0.016413986 -0.075788086 9 6 -0.061929297 -0.023659352 0.158947650 10 1 0.036221851 0.052456181 -0.055212645 11 6 -0.029653910 -0.038048298 -0.026691799 12 1 0.000346187 -0.000542076 -0.026908484 13 1 0.030304134 -0.001532956 0.072618768 14 6 0.058678530 -0.024936513 -0.125454621 15 1 -0.005942500 0.004373718 0.028974874 16 1 -0.046400109 -0.011182801 0.001787952 ------------------------------------------------------------------- Cartesian Forces: Max 0.158947650 RMS 0.042910442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077929304 RMS 0.023322002 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= 9.73D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41521. Iteration 1 RMS(Cart)= 0.05955318 RMS(Int)= 0.00425786 Iteration 2 RMS(Cart)= 0.00364170 RMS(Int)= 0.00286559 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00286557 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00286557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 0.00565 0.00820 0.00000 0.00820 2.03601 R2 2.02954 0.00743 0.01066 0.00000 0.01066 2.04020 R3 2.91427 0.00297 0.00579 0.00000 0.00579 2.92005 R4 2.89655 -0.01075 -0.01928 0.00000 -0.01928 2.87727 R5 2.02786 0.00533 0.00829 0.00000 0.00829 2.03615 R6 2.03075 0.00809 0.01238 0.00000 0.01238 2.04313 R7 2.90564 -0.00364 -0.00643 0.00000 -0.00643 2.89921 R8 1.88423 0.07584 0.09920 0.00000 0.09920 1.98343 R9 2.54547 -0.02326 -0.02192 0.00000 -0.02192 2.52355 R10 2.66779 -0.06232 -0.10234 0.00000 -0.10234 2.56544 R11 2.58216 0.01247 0.03000 0.00000 0.03000 2.61216 R12 2.02302 0.00105 0.00143 0.00000 0.00143 2.02444 R13 1.88645 0.07793 0.10233 0.00000 0.10233 1.98878 R14 2.02737 0.00420 0.00759 0.00000 0.00759 2.03496 R15 2.04802 0.01625 0.03681 0.00000 0.03681 2.08483 A1 1.90995 0.00014 -0.00097 0.00000 -0.00100 1.90894 A2 1.90855 -0.00182 -0.00295 0.00000 -0.00294 1.90561 A3 1.90696 -0.00234 -0.00520 0.00000 -0.00521 1.90175 A4 1.90797 -0.00217 -0.00376 0.00000 -0.00379 1.90419 A5 1.90910 -0.00146 -0.00218 0.00000 -0.00219 1.90691 A6 1.92125 0.00762 0.01503 0.00000 0.01503 1.93628 A7 1.91026 -0.00101 -0.00053 0.00000 -0.00054 1.90972 A8 1.90858 -0.00203 -0.00290 0.00000 -0.00288 1.90571 A9 1.92134 0.00804 0.01515 0.00000 0.01515 1.93649 A10 1.90945 0.00002 -0.00168 0.00000 -0.00172 1.90773 A11 1.90787 -0.00257 -0.00391 0.00000 -0.00397 1.90390 A12 1.90627 -0.00249 -0.00617 0.00000 -0.00618 1.90009 A13 2.21045 -0.02792 -0.05733 0.00000 -0.05762 2.15283 A14 2.09554 0.00489 0.00162 0.00000 0.00160 2.09714 A15 1.94167 0.02446 0.06074 0.00000 0.06091 2.00258 A16 2.02471 -0.02215 -0.04434 0.00000 -0.04838 1.97633 A17 2.09915 -0.00010 0.00673 0.00000 0.00756 2.10671 A18 1.32464 0.05626 0.13954 0.00000 0.14037 1.46501 A19 2.36403 -0.03600 -0.07638 0.00000 -0.07629 2.28774 A20 1.96439 0.02757 0.06342 0.00000 0.06352 2.02791 A21 1.91868 0.01030 0.01982 0.00000 0.01992 1.93861 A22 2.10271 0.00272 0.01176 0.00000 0.00164 2.10435 A23 1.86868 0.06236 0.18918 0.00000 0.17874 2.04742 A24 1.81386 0.00245 0.01547 0.00000 0.00093 1.81479 D1 1.05069 0.00199 0.00495 0.00000 0.00496 1.05565 D2 -3.14103 0.00016 0.00080 0.00000 0.00079 -3.14024 D3 -1.04668 0.00079 0.00073 0.00000 0.00072 -1.04596 D4 3.14137 -0.00026 -0.00032 0.00000 -0.00030 3.14107 D5 -1.05036 -0.00208 -0.00447 0.00000 -0.00447 -1.05483 D6 1.04399 -0.00145 -0.00453 0.00000 -0.00454 1.03946 D7 -1.04443 0.00130 0.00392 0.00000 0.00393 -1.04049 D8 1.04703 -0.00053 -0.00023 0.00000 -0.00024 1.04680 D9 3.14139 0.00010 -0.00029 0.00000 -0.00031 3.14108 D10 -2.94189 0.00356 0.01135 0.00000 0.01088 -2.93101 D11 0.50867 -0.00700 -0.02113 0.00000 -0.02063 0.48803 D12 1.25091 0.00569 0.01702 0.00000 0.01654 1.26745 D13 -1.58172 -0.00487 -0.01546 0.00000 -0.01498 -1.59669 D14 -0.84581 0.00456 0.01374 0.00000 0.01324 -0.83256 D15 2.60475 -0.00600 -0.01874 0.00000 -0.01827 2.58648 D16 1.13245 -0.02783 -0.07347 0.00000 -0.07242 1.06003 D17 2.67409 0.02983 0.07939 0.00000 0.07836 2.75245 D18 -0.96636 -0.02995 -0.07972 0.00000 -0.07867 -1.04503 D19 0.57527 0.02771 0.07313 0.00000 0.07212 0.64739 D20 -3.05499 -0.02693 -0.07155 0.00000 -0.07055 -3.12553 D21 -1.51335 0.03072 0.08130 0.00000 0.08024 -1.43311 D22 -3.02545 -0.00881 -0.02313 0.00000 -0.02233 -3.04778 D23 -0.20778 0.00436 0.01815 0.00000 0.01894 -0.18885 D24 0.38098 -0.00956 -0.03171 0.00000 -0.03250 0.34848 D25 -3.08454 0.00360 0.00957 0.00000 0.00877 -3.07577 D26 -3.10672 0.02292 0.04935 0.00000 0.05125 -3.05547 D27 1.11320 -0.03408 -0.11893 0.00000 -0.12601 0.98719 D28 -1.14954 0.02696 0.06750 0.00000 0.07458 -1.07496 D29 3.07038 -0.03004 -0.10078 0.00000 -0.10268 2.96770 Item Value Threshold Converged? Maximum Force 0.077929 0.000450 NO RMS Force 0.023322 0.000300 NO Maximum Displacement 0.208216 0.001800 NO RMS Displacement 0.058605 0.001200 NO Predicted change in Energy=-6.018617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003018 0.027810 0.022495 2 1 0 -0.002440 0.036523 1.099853 3 1 0 1.023308 0.025763 -0.330493 4 6 0 -0.707975 -1.249358 -0.478558 5 1 0 -1.727025 -1.252789 -0.128553 6 1 0 -0.701342 -1.258864 -1.559673 7 6 0 -0.701761 1.278019 -0.485959 8 1 0 -0.987521 1.412542 -1.486897 9 6 0 0.002390 -2.509288 0.033025 10 1 0 0.027476 -2.597326 1.387508 11 6 0 -0.708371 2.391271 0.251563 12 1 0 -1.203993 3.329676 0.105223 13 1 0 -0.366827 2.294146 1.242265 14 6 0 -0.669197 -3.714795 0.113398 15 1 0 -0.193842 -4.578771 0.546057 16 1 0 -1.130623 -4.099794 -0.811808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077408 0.000000 3 H 1.079628 1.760161 0.000000 4 C 1.545226 2.154681 2.155273 0.000000 5 H 2.157729 2.479011 3.039705 1.077486 0.000000 6 H 2.157523 3.039666 2.477008 1.081177 1.760729 7 C 1.522584 2.131939 2.137330 2.527396 2.753887 8 H 2.275283 3.091131 2.702566 2.860176 3.081551 9 C 2.537120 2.760308 2.756973 1.534196 2.143775 10 H 2.958918 2.649679 3.289955 2.416631 2.680391 11 C 2.478809 2.600534 2.988834 3.713119 3.802803 12 H 3.516538 3.643882 4.008311 4.642671 4.618138 13 H 2.600174 2.291271 3.090567 3.953990 4.038568 14 C 3.803581 3.935739 4.129575 2.535802 2.690542 15 H 4.640416 4.652339 4.842677 3.521244 3.723964 16 H 4.361000 4.694291 4.678815 2.900806 2.987972 6 7 8 9 10 6 H 0.000000 7 C 2.754748 0.000000 8 H 2.687677 1.049587 0.000000 9 C 2.143707 3.887013 4.320976 0.000000 10 H 3.317910 4.365772 5.037010 1.357574 0.000000 11 C 4.074814 1.335407 2.014467 4.956654 5.168940 12 H 4.907060 2.193406 2.501422 5.962724 6.187901 13 H 4.537250 2.032598 2.934419 4.967048 4.909488 14 C 2.971833 5.028765 5.380693 1.382294 1.832334 15 H 3.964017 5.968671 6.376414 2.141137 2.164058 16 H 2.968917 5.404718 5.555365 2.127715 2.904410 11 12 13 14 15 11 C 0.000000 12 H 1.071289 0.000000 13 H 1.052415 1.751010 0.000000 14 C 6.107754 7.064747 6.121531 0.000000 15 H 6.995209 7.984878 6.910255 1.076852 0.000000 16 H 6.591129 7.486212 6.759074 1.103242 1.717782 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 -0.648764 -0.337631 0.384100 2 1 0 -0.651252 -1.263286 -0.167229 3 1 0 -0.614635 -0.550889 1.441906 4 6 0 0.600868 0.482894 -0.006903 5 1 0 0.572237 0.698213 -1.062268 6 1 0 0.604165 1.411207 0.547324 7 6 0 -1.924882 0.430206 0.067538 8 1 0 -2.074849 1.434538 0.332980 9 6 0 1.886906 -0.290256 0.312630 10 1 0 1.983783 -1.468027 -0.355560 11 6 0 -3.033328 -0.226504 -0.283733 12 1 0 -3.988663 0.130168 -0.612030 13 1 0 -2.918930 -1.251136 -0.494970 14 6 0 3.069694 0.007754 -0.337708 15 1 0 3.951666 -0.586975 -0.170273 16 1 0 3.433514 1.047417 -0.275423 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0889701 1.2895449 1.2575002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7605778332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.554410454 A.U. after 13 cycles Convg = 0.7851D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016792771 0.000713909 -0.017524444 2 1 0.002481973 -0.000177538 0.002949795 3 1 0.004029826 -0.001219081 0.000135805 4 6 0.025382380 -0.000720421 -0.004295496 5 1 -0.002687347 0.000073582 -0.000435033 6 1 -0.002561165 0.000527297 -0.003334379 7 6 0.024607876 0.045205835 0.023762792 8 1 -0.011435096 -0.015879748 -0.021983553 9 6 -0.082148352 -0.042440330 0.147309129 10 1 0.035928800 0.036642720 -0.068165731 11 6 -0.018988927 -0.027221750 0.009013442 12 1 0.003236186 -0.000476696 -0.019812417 13 1 0.010537170 0.002300241 0.020032582 14 6 0.054780133 -0.015545304 -0.106636210 15 1 -0.006912793 0.008260009 0.026852932 16 1 -0.019457893 0.009957274 0.012130786 ------------------------------------------------------------------- Cartesian Forces: Max 0.147309129 RMS 0.035677960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069722933 RMS 0.015598834 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.548 Quartic linear search produced a step of 1.00344. Iteration 1 RMS(Cart)= 0.05646972 RMS(Int)= 0.00474032 Iteration 2 RMS(Cart)= 0.00379068 RMS(Int)= 0.00345425 Iteration 3 RMS(Cart)= 0.00002296 RMS(Int)= 0.00345418 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00345418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03601 0.00294 0.00823 0.00000 0.00823 2.04424 R2 2.04020 0.00377 0.01070 0.00000 0.01070 2.05090 R3 2.92005 0.00050 0.00581 0.00000 0.00581 2.92586 R4 2.87727 -0.00414 -0.01935 0.00000 -0.01935 2.85792 R5 2.03615 0.00240 0.00832 0.00000 0.00832 2.04447 R6 2.04313 0.00331 0.01242 0.00000 0.01242 2.05555 R7 2.89921 -0.00185 -0.00645 0.00000 -0.00645 2.89276 R8 1.98343 0.02204 0.09954 0.00000 0.09954 2.08297 R9 2.52355 -0.01605 -0.02199 0.00000 -0.02199 2.50156 R10 2.56544 -0.06972 -0.10270 0.00000 -0.10270 2.46275 R11 2.61216 -0.02007 0.03010 0.00000 0.03010 2.64226 R12 2.02444 0.00079 0.00143 0.00000 0.00143 2.02588 R13 1.98878 0.02207 0.10268 0.00000 0.10268 2.09146 R14 2.03496 0.00111 0.00761 0.00000 0.00761 2.04257 R15 2.08483 -0.00551 0.03694 0.00000 0.03694 2.12176 A1 1.90894 -0.00057 -0.00101 0.00000 -0.00105 1.90789 A2 1.90561 -0.00115 -0.00295 0.00000 -0.00294 1.90267 A3 1.90175 -0.00083 -0.00523 0.00000 -0.00524 1.89651 A4 1.90419 -0.00136 -0.00380 0.00000 -0.00383 1.90036 A5 1.90691 -0.00049 -0.00220 0.00000 -0.00221 1.90469 A6 1.93628 0.00436 0.01508 0.00000 0.01508 1.95136 A7 1.90972 -0.00045 -0.00054 0.00000 -0.00056 1.90916 A8 1.90571 -0.00156 -0.00288 0.00000 -0.00285 1.90286 A9 1.93649 0.00437 0.01520 0.00000 0.01519 1.95168 A10 1.90773 -0.00058 -0.00173 0.00000 -0.00177 1.90595 A11 1.90390 -0.00143 -0.00398 0.00000 -0.00406 1.89984 A12 1.90009 -0.00039 -0.00621 0.00000 -0.00622 1.89387 A13 2.15283 -0.02085 -0.05782 0.00000 -0.05814 2.09469 A14 2.09714 0.01061 0.00160 0.00000 0.00153 2.09867 A15 2.00258 0.01171 0.06112 0.00000 0.06129 2.06387 A16 1.97633 -0.01376 -0.04855 0.00000 -0.05313 1.92319 A17 2.10671 0.00506 0.00759 0.00000 0.00776 2.11448 A18 1.46501 0.04416 0.14085 0.00000 0.14173 1.60674 A19 2.28774 -0.02314 -0.07655 0.00000 -0.07658 2.21116 A20 2.02791 0.01593 0.06374 0.00000 0.06370 2.09161 A21 1.93861 0.00909 0.01999 0.00000 0.01996 1.95856 A22 2.10435 0.00122 0.00165 0.00000 -0.01256 2.09180 A23 2.04742 0.01760 0.17936 0.00000 0.16567 2.21309 A24 1.81479 0.01142 0.00094 0.00000 -0.01593 1.79886 D1 1.05565 0.00191 0.00498 0.00000 0.00499 1.06064 D2 -3.14024 -0.00002 0.00079 0.00000 0.00079 -3.13945 D3 -1.04596 0.00121 0.00072 0.00000 0.00071 -1.04525 D4 3.14107 -0.00028 -0.00030 0.00000 -0.00028 3.14079 D5 -1.05483 -0.00220 -0.00448 0.00000 -0.00448 -1.05930 D6 1.03946 -0.00097 -0.00455 0.00000 -0.00456 1.03490 D7 -1.04049 0.00096 0.00395 0.00000 0.00396 -1.03654 D8 1.04680 -0.00096 -0.00024 0.00000 -0.00024 1.04656 D9 3.14108 0.00027 -0.00031 0.00000 -0.00032 3.14076 D10 -2.93101 0.00280 0.01092 0.00000 0.01036 -2.92065 D11 0.48803 -0.00565 -0.02070 0.00000 -0.02011 0.46792 D12 1.26745 0.00428 0.01660 0.00000 0.01602 1.28347 D13 -1.59669 -0.00418 -0.01503 0.00000 -0.01445 -1.61115 D14 -0.83256 0.00355 0.01329 0.00000 0.01269 -0.81987 D15 2.58648 -0.00490 -0.01833 0.00000 -0.01778 2.56870 D16 1.06003 -0.02384 -0.07267 0.00000 -0.07135 0.98868 D17 2.75245 0.02576 0.07863 0.00000 0.07732 2.82977 D18 -1.04503 -0.02509 -0.07894 0.00000 -0.07759 -1.12263 D19 0.64739 0.02450 0.07237 0.00000 0.07108 0.71847 D20 -3.12553 -0.02332 -0.07079 0.00000 -0.06951 3.08814 D21 -1.43311 0.02627 0.08051 0.00000 0.07916 -1.35395 D22 -3.04778 -0.00719 -0.02240 0.00000 -0.02152 -3.06930 D23 -0.18885 0.00425 0.01900 0.00000 0.01989 -0.16895 D24 0.34848 -0.00994 -0.03261 0.00000 -0.03350 0.31498 D25 -3.07577 0.00150 0.00880 0.00000 0.00791 -3.06786 D26 -3.05547 0.01605 0.05143 0.00000 0.05229 -3.00318 D27 0.98719 -0.02424 -0.12644 0.00000 -0.13347 0.85372 D28 -1.07496 0.02721 0.07484 0.00000 0.08186 -0.99310 D29 2.96770 -0.01309 -0.10303 0.00000 -0.10390 2.86380 Item Value Threshold Converged? Maximum Force 0.069723 0.000450 NO RMS Force 0.015599 0.000300 NO Maximum Displacement 0.205822 0.001800 NO RMS Displacement 0.055955 0.001200 NO Predicted change in Energy=-3.071280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001787 0.042496 0.035488 2 1 0 -0.006360 0.055143 1.117146 3 1 0 1.028669 0.037821 -0.315716 4 6 0 -0.702867 -1.244318 -0.459288 5 1 0 -1.727757 -1.248422 -0.112783 6 1 0 -0.692845 -1.258273 -1.546901 7 6 0 -0.688652 1.290174 -0.468276 8 1 0 -0.972378 1.372794 -1.530186 9 6 0 -0.003651 -2.507494 0.049418 10 1 0 0.060306 -2.493019 1.350997 11 6 0 -0.707333 2.387139 0.272455 12 1 0 -1.215457 3.303770 0.046882 13 1 0 -0.360618 2.348368 1.322782 14 6 0 -0.653438 -3.745552 0.044810 15 1 0 -0.191957 -4.597150 0.524518 16 1 0 -1.212173 -4.208710 -0.811900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.085289 1.767676 0.000000 4 C 1.548299 2.158440 2.159330 0.000000 5 H 2.163279 2.484997 3.048521 1.081888 0.000000 6 H 2.162977 3.048520 2.481791 1.087749 1.768568 7 C 1.512344 2.122354 2.130928 2.534548 2.765969 8 H 2.273769 3.110910 2.694676 2.840552 3.074150 9 C 2.550033 2.776177 2.770854 1.530784 2.141054 10 H 2.857065 2.559738 3.181321 2.327835 2.624660 11 C 2.460967 2.577416 2.979756 3.704450 3.795652 12 H 3.481052 3.627803 3.979196 4.604786 4.583709 13 H 2.665617 2.329521 3.154905 4.024960 4.106923 14 C 3.844309 4.001736 4.156124 2.552005 2.722986 15 H 4.669368 4.693558 4.866094 3.531344 3.738825 16 H 4.501613 4.832768 4.827069 3.028424 3.085109 6 7 8 9 10 6 H 0.000000 7 C 2.767315 0.000000 8 H 2.645928 1.102261 0.000000 9 C 2.140976 3.893522 4.300025 0.000000 10 H 3.238773 4.264181 4.930736 1.303230 0.000000 11 C 4.074224 1.323769 2.085344 4.949984 5.056527 12 H 4.860607 2.144173 2.504974 5.936267 6.077092 13 H 4.620965 2.106008 3.076593 5.032721 4.859733 14 C 2.953244 5.061920 5.364681 1.398224 1.945352 15 H 3.961031 5.991071 6.361690 2.151242 2.274659 16 H 3.084641 5.534427 5.632640 2.257550 3.039889 11 12 13 14 15 11 C 0.000000 12 H 1.072047 0.000000 13 H 1.106753 1.808719 0.000000 14 C 6.137151 7.071690 6.233363 0.000000 15 H 7.007813 7.981242 6.993275 1.080881 0.000000 16 H 6.703426 7.561407 6.948187 1.122788 1.725613 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 -0.665799 -0.344873 0.371788 2 1 0 -0.682787 -1.263880 -0.198606 3 1 0 -0.627743 -0.580196 1.430573 4 6 0 0.600256 0.461343 -0.008150 5 1 0 0.571054 0.699752 -1.063038 6 1 0 0.618632 1.384471 0.566910 7 6 0 -1.932506 0.428549 0.081173 8 1 0 -2.019923 1.481553 0.395051 9 6 0 1.882708 -0.320669 0.286932 10 1 0 1.865311 -1.464952 -0.336542 11 6 0 -3.032314 -0.208164 -0.289477 12 1 0 -3.963499 0.237165 -0.579066 13 1 0 -2.986715 -1.284678 -0.542339 14 6 0 3.099888 0.038012 -0.300310 15 1 0 3.963655 -0.600739 -0.181109 16 1 0 3.548619 1.066322 -0.343569 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2136391 1.2808823 1.2472600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0065243164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.586966500 A.U. after 13 cycles Convg = 0.5579D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009005899 -0.006684792 -0.011690690 2 1 0.003218345 -0.000719476 0.000443008 3 1 0.000731956 -0.001395193 0.001596917 4 6 0.020106063 0.000606519 -0.012502660 5 1 -0.000205696 0.000665916 -0.001280025 6 1 -0.003541066 0.001772779 0.001061476 7 6 0.016859310 0.026669469 -0.012192368 8 1 -0.002023267 -0.009881353 0.018222427 9 6 -0.092802733 -0.051950936 0.128388791 10 1 0.033003449 0.017515268 -0.072990337 11 6 -0.013671620 -0.009663551 0.032680726 12 1 0.005431489 0.000931935 -0.012154984 13 1 -0.003188909 0.000155107 -0.019472437 14 6 0.050395199 -0.007060540 -0.077650255 15 1 -0.006059815 0.011257445 0.023220420 16 1 0.000753194 0.027781402 0.014319990 ------------------------------------------------------------------- Cartesian Forces: Max 0.128388791 RMS 0.032005822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071083661 RMS 0.014662965 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 Eigenvalues --- 0.00237 0.00237 0.00237 0.01296 0.02677 Eigenvalues --- 0.02693 0.02830 0.03454 0.04102 0.04113 Eigenvalues --- 0.04480 0.05343 0.05366 0.09022 0.09051 Eigenvalues --- 0.10719 0.12634 0.12640 0.12875 0.15631 Eigenvalues --- 0.15857 0.16000 0.16008 0.18254 0.21975 Eigenvalues --- 0.22030 0.22455 0.24031 0.28517 0.28519 Eigenvalues --- 0.28640 0.37105 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37685 0.44884 0.53963 Eigenvalues --- 0.55472 0.567651000.000001000.000001000.00000 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=-8.53091151D-02. Quartic linear search produced a step of 0.89921. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.06727983 RMS(Int)= 0.01758817 Iteration 2 RMS(Cart)= 0.01673231 RMS(Int)= 0.00468321 Iteration 3 RMS(Cart)= 0.00016625 RMS(Int)= 0.00468161 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00468161 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00468161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04424 0.00041 0.00740 -0.00198 0.00542 2.04965 R2 2.05090 0.00018 0.00962 -0.00328 0.00634 2.05724 R3 2.92586 -0.00206 0.00522 -0.00624 -0.00102 2.92484 R4 2.85792 0.00286 -0.01740 0.01258 -0.00482 2.85309 R5 2.04447 -0.00022 0.00748 -0.00293 0.00455 2.04902 R6 2.05555 -0.00112 0.01117 -0.00584 0.00532 2.06087 R7 2.89276 0.00039 -0.00580 0.00314 -0.00266 2.89010 R8 2.08297 -0.01778 0.08951 -0.04863 0.04088 2.12385 R9 2.50156 -0.00636 -0.01978 0.00091 -0.01886 2.48270 R10 2.46275 -0.07108 -0.09234 -0.21161 -0.30395 2.15880 R11 2.64226 -0.04914 0.02707 -0.06835 -0.04128 2.60098 R12 2.02588 0.00078 0.00129 0.00094 0.00223 2.02811 R13 2.09146 -0.01948 0.09233 -0.05155 0.04079 2.13225 R14 2.04257 -0.00115 0.00685 -0.00391 0.00294 2.04551 R15 2.12176 -0.02276 0.03321 -0.04729 -0.01408 2.10768 A1 1.90789 -0.00128 -0.00094 -0.00736 -0.00835 1.89954 A2 1.90267 -0.00045 -0.00264 -0.00033 -0.00301 1.89966 A3 1.89651 0.00066 -0.00471 0.00553 0.00082 1.89733 A4 1.90036 -0.00058 -0.00344 -0.00093 -0.00442 1.89594 A5 1.90469 0.00053 -0.00199 0.00394 0.00195 1.90664 A6 1.95136 0.00106 0.01356 -0.00107 0.01247 1.96383 A7 1.90916 0.00027 -0.00050 0.00054 0.00001 1.90917 A8 1.90286 -0.00106 -0.00256 -0.00265 -0.00524 1.89761 A9 1.95168 0.00019 0.01366 -0.00394 0.00970 1.96139 A10 1.90595 -0.00132 -0.00159 -0.00699 -0.00861 1.89734 A11 1.89984 -0.00006 -0.00365 0.00208 -0.00161 1.89823 A12 1.89387 0.00195 -0.00559 0.01087 0.00527 1.89914 A13 2.09469 -0.01383 -0.05228 -0.01772 -0.07086 2.02383 A14 2.09867 0.01565 0.00138 0.03914 0.03997 2.13864 A15 2.06387 -0.00044 0.05511 -0.01318 0.04174 2.10560 A16 1.92319 -0.00351 -0.04778 0.03905 -0.02450 1.89870 A17 2.11448 0.00786 0.00698 0.03471 0.03489 2.14937 A18 1.60674 0.02943 0.12744 0.10773 0.22946 1.83619 A19 2.21116 -0.00977 -0.06887 -0.00219 -0.07197 2.13919 A20 2.09161 0.00438 0.05728 -0.00483 0.05153 2.14314 A21 1.95856 0.00701 0.01794 0.01654 0.03356 1.99213 A22 2.09180 0.00208 -0.01129 0.02202 -0.00574 2.08606 A23 2.21309 -0.01300 0.14897 -0.06719 0.06564 2.27873 A24 1.79886 0.02107 -0.01432 0.08652 0.05473 1.85359 D1 1.06064 0.00187 0.00449 0.00855 0.01302 1.07366 D2 -3.13945 -0.00020 0.00071 -0.00121 -0.00050 -3.13995 D3 -1.04525 0.00164 0.00064 0.00812 0.00873 -1.03652 D4 3.14079 -0.00027 -0.00025 -0.00109 -0.00132 3.13947 D5 -1.05930 -0.00235 -0.00403 -0.01084 -0.01484 -1.07415 D6 1.03490 -0.00050 -0.00410 -0.00152 -0.00561 1.02928 D7 -1.03654 0.00068 0.00356 0.00254 0.00610 -1.03044 D8 1.04656 -0.00140 -0.00022 -0.00721 -0.00743 1.03913 D9 3.14076 0.00045 -0.00029 0.00211 0.00180 -3.14063 D10 -2.92065 0.00205 0.00932 0.01094 0.01918 -2.90147 D11 0.46792 -0.00437 -0.01808 -0.02572 -0.04273 0.42519 D12 1.28347 0.00290 0.01440 0.01431 0.02765 1.31111 D13 -1.61115 -0.00353 -0.01299 -0.02236 -0.03426 -1.64541 D14 -0.81987 0.00260 0.01141 0.01352 0.02384 -0.79603 D15 2.56870 -0.00383 -0.01598 -0.02315 -0.03807 2.53064 D16 0.98868 -0.01896 -0.06416 -0.08747 -0.14938 0.83930 D17 2.82977 0.02080 0.06953 0.09914 0.16640 2.99617 D18 -1.12263 -0.01937 -0.06977 -0.08703 -0.15454 -1.27716 D19 0.71847 0.02038 0.06391 0.09958 0.16124 0.87971 D20 3.08814 -0.01887 -0.06250 -0.08605 -0.14629 2.94185 D21 -1.35395 0.02088 0.07118 0.10056 0.16948 -1.18447 D22 -3.06930 -0.00571 -0.01935 -0.02695 -0.04477 -3.11406 D23 -0.16895 0.00419 0.01789 0.02696 0.04649 -0.12246 D24 0.31498 -0.01010 -0.03012 -0.06218 -0.09394 0.22104 D25 -3.06786 -0.00021 0.00711 -0.00826 -0.00268 -3.07054 D26 -3.00318 0.00830 0.04702 0.01937 0.06104 -2.94214 D27 0.85372 -0.01794 -0.12001 -0.08870 -0.21913 0.63459 D28 -0.99310 0.02674 0.07361 0.15172 0.23575 -0.75734 D29 2.86380 0.00050 -0.09343 0.04366 -0.04442 2.81939 Item Value Threshold Converged? Maximum Force 0.071084 0.000450 NO RMS Force 0.014663 0.000300 NO Maximum Displacement 0.226874 0.001800 NO RMS Displacement 0.072441 0.001200 NO Predicted change in Energy=-5.060126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004133 0.032563 0.072107 2 1 0 -0.003022 0.051477 1.156571 3 1 0 1.025489 -0.000879 -0.279894 4 6 0 -0.731510 -1.247697 -0.404775 5 1 0 -1.758879 -1.228082 -0.058616 6 1 0 -0.730049 -1.265617 -1.495193 7 6 0 -0.662146 1.293825 -0.433571 8 1 0 -0.946143 1.298541 -1.520979 9 6 0 -0.063180 -2.523230 0.110339 10 1 0 0.128590 -2.411332 1.230940 11 6 0 -0.712203 2.398147 0.276362 12 1 0 -1.201287 3.287492 -0.072462 13 1 0 -0.372427 2.449666 1.351090 14 6 0 -0.615641 -3.775092 -0.038145 15 1 0 -0.194167 -4.611830 0.503976 16 1 0 -1.204016 -4.213185 -0.878306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084630 0.000000 3 H 1.088643 1.767487 0.000000 4 C 1.547760 2.157858 2.158054 0.000000 5 H 2.164589 2.489374 3.050852 1.084296 0.000000 6 H 2.160707 3.048797 2.481618 1.090566 1.767386 7 C 1.509792 2.122834 2.132601 2.542631 2.775505 8 H 2.242321 3.100632 2.667605 2.788424 3.030325 9 C 2.556761 2.779810 2.774840 1.529377 2.140409 10 H 2.707976 2.467445 2.982840 2.183892 2.574020 11 C 2.477715 2.604719 3.014020 3.708976 3.789100 12 H 3.471116 3.663080 3.976801 4.571550 4.549891 13 H 2.759316 2.434256 3.258749 4.108831 4.175565 14 C 3.858022 4.055279 4.122673 2.556476 2.791894 15 H 4.668298 4.712627 4.833517 3.525898 3.770223 16 H 4.513245 4.875496 4.803365 3.040002 3.144934 6 7 8 9 10 6 H 0.000000 7 C 2.771713 0.000000 8 H 2.573378 1.123892 0.000000 9 C 2.145702 3.901859 4.248148 0.000000 10 H 3.079241 4.138121 4.742497 1.142385 0.000000 11 C 4.069631 1.313788 2.119975 4.966764 4.974861 12 H 4.793437 2.096613 2.473707 5.923952 5.995334 13 H 4.693884 2.145908 3.146906 5.134666 4.888226 14 C 2.904056 5.084530 5.296205 1.376379 2.006066 15 H 3.934588 5.997896 6.292726 2.129402 2.339837 16 H 3.048500 5.551448 5.555057 2.266026 3.077569 11 12 13 14 15 11 C 0.000000 12 H 1.073227 0.000000 13 H 1.128336 1.848097 0.000000 14 C 6.182000 7.086908 6.382534 0.000000 15 H 7.032776 7.984101 7.114358 1.082435 0.000000 16 H 6.729402 7.543842 7.074979 1.115339 1.757673 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 -0.662524 -0.371653 0.346559 2 1 0 -0.694661 -1.278110 -0.248190 3 1 0 -0.594078 -0.643685 1.398442 4 6 0 0.601205 0.434569 -0.038870 5 1 0 0.546717 0.710326 -1.086098 6 1 0 0.632498 1.344577 0.561331 7 6 0 -1.936574 0.404735 0.115278 8 1 0 -1.936459 1.469072 0.476275 9 6 0 1.889711 -0.355285 0.195382 10 1 0 1.769885 -1.397349 -0.257156 11 6 0 -3.050500 -0.167501 -0.281904 12 1 0 -3.949706 0.387288 -0.470195 13 1 0 -3.105002 -1.252271 -0.587593 14 6 0 3.126258 0.080296 -0.223714 15 1 0 3.968502 -0.599077 -0.196472 16 1 0 3.556848 1.108266 -0.266729 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1629956 1.2728728 1.2365575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4420946290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.637950897 A.U. after 14 cycles Convg = 0.3684D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003260594 -0.006454375 -0.002823349 2 1 0.003334454 -0.000348051 -0.000194327 3 1 -0.001217318 -0.000540787 0.001705186 4 6 0.015329016 -0.000613914 -0.020719226 5 1 0.000774598 0.000275712 -0.000614471 6 1 -0.003995223 0.002056975 0.002788476 7 6 0.011908378 0.001844155 -0.028437633 8 1 0.001107436 -0.000465726 0.031088854 9 6 -0.083959974 -0.038792149 0.072049524 10 1 0.028812112 0.001233483 -0.037031152 11 6 -0.008781536 0.006350595 0.034804875 12 1 0.005247992 0.001857446 -0.003839996 13 1 -0.008318494 -0.004629405 -0.032652748 14 6 0.040429137 0.001065395 -0.041166560 15 1 -0.005916757 0.009474520 0.013622473 16 1 0.008506774 0.027686126 0.011420074 ------------------------------------------------------------------- Cartesian Forces: Max 0.083959974 RMS 0.023175662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050295715 RMS 0.011812503 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= 1.01D+00 RLast= 6.76D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01329 0.02572 Eigenvalues --- 0.02682 0.02721 0.02761 0.03489 0.04023 Eigenvalues --- 0.04040 0.05331 0.05353 0.09133 0.09142 Eigenvalues --- 0.12537 0.12720 0.12913 0.13816 0.15591 Eigenvalues --- 0.15900 0.15998 0.16050 0.17915 0.22016 Eigenvalues --- 0.22029 0.22420 0.23582 0.28516 0.28519 Eigenvalues --- 0.28622 0.37097 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37688 0.45218 0.53851 Eigenvalues --- 0.55473 0.565341000.000001000.000001000.00000 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=-3.26438680D-02. Quartic linear search produced a step of 0.71169. Iteration 1 RMS(Cart)= 0.07895359 RMS(Int)= 0.02449895 Iteration 2 RMS(Cart)= 0.01621999 RMS(Int)= 0.00824653 Iteration 3 RMS(Cart)= 0.00072415 RMS(Int)= 0.00822879 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00822878 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00822878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 -0.00020 0.00386 -0.00308 0.00077 2.05043 R2 2.05724 -0.00169 0.00451 -0.00850 -0.00399 2.05325 R3 2.92484 -0.00207 -0.00072 -0.00492 -0.00565 2.91919 R4 2.85309 0.00331 -0.00343 0.00979 0.00635 2.85945 R5 2.04902 -0.00093 0.00324 -0.00486 -0.00162 2.04740 R6 2.06087 -0.00283 0.00379 -0.01078 -0.00699 2.05388 R7 2.89010 0.00051 -0.00189 0.00163 -0.00027 2.88984 R8 2.12385 -0.03036 0.02909 -0.08842 -0.05933 2.06451 R9 2.48270 0.00255 -0.01342 0.01803 0.00460 2.48730 R10 2.15880 -0.03137 -0.21632 0.06383 -0.15249 2.00630 R11 2.60098 -0.05030 -0.02938 -0.07356 -0.10294 2.49804 R12 2.02811 0.00040 0.00159 -0.00065 0.00094 2.02904 R13 2.13225 -0.03382 0.02903 -0.09615 -0.06712 2.06512 R14 2.04551 -0.00281 0.00209 -0.01079 -0.00870 2.03681 R15 2.10768 -0.02396 -0.01002 -0.05609 -0.06611 2.04158 A1 1.89954 -0.00162 -0.00594 -0.00851 -0.01447 1.88508 A2 1.89966 0.00077 -0.00214 0.00941 0.00725 1.90691 A3 1.89733 0.00147 0.00058 0.00944 0.01003 1.90736 A4 1.89594 0.00066 -0.00315 0.00622 0.00305 1.89898 A5 1.90664 0.00079 0.00139 -0.00012 0.00127 1.90791 A6 1.96383 -0.00211 0.00887 -0.01643 -0.00757 1.95626 A7 1.90917 0.00094 0.00001 0.00057 0.00050 1.90967 A8 1.89761 -0.00023 -0.00373 0.00517 0.00137 1.89898 A9 1.96139 -0.00252 0.00691 -0.01452 -0.00767 1.95371 A10 1.89734 -0.00155 -0.00613 -0.00760 -0.01370 1.88364 A11 1.89823 0.00010 -0.00115 -0.00641 -0.00758 1.89065 A12 1.89914 0.00326 0.00375 0.02297 0.02674 1.92588 A13 2.02383 -0.00303 -0.05043 0.04195 -0.00995 2.01388 A14 2.13864 0.00974 0.02844 0.00883 0.03590 2.17453 A15 2.10560 -0.00593 0.02970 -0.04399 -0.01559 2.09001 A16 1.89870 0.00589 -0.01743 0.13234 0.07548 1.97417 A17 2.14937 0.00253 0.02483 0.02393 0.01664 2.16601 A18 1.83619 0.01298 0.16330 0.05149 0.18414 2.02033 A19 2.13919 0.00119 -0.05122 0.05279 -0.00020 2.13899 A20 2.14314 -0.00394 0.03667 -0.04936 -0.01445 2.12869 A21 1.99213 0.00345 0.02389 0.00007 0.02219 2.01431 A22 2.08606 0.00385 -0.00408 0.04600 0.02971 2.11577 A23 2.27873 -0.02116 0.04672 -0.12457 -0.09004 2.18869 A24 1.85359 0.01987 0.03895 0.08531 0.11189 1.96548 D1 1.07366 0.00092 0.00927 -0.00038 0.00887 1.08254 D2 -3.13995 -0.00054 -0.00036 -0.00621 -0.00656 3.13667 D3 -1.03652 0.00179 0.00621 0.01687 0.02306 -1.01346 D4 3.13947 -0.00021 -0.00094 -0.00171 -0.00264 3.13683 D5 -1.07415 -0.00167 -0.01056 -0.00753 -0.01807 -1.09222 D6 1.02928 0.00066 -0.00400 0.01555 0.01155 1.04084 D7 -1.03044 -0.00011 0.00434 -0.00816 -0.00382 -1.03426 D8 1.03913 -0.00157 -0.00529 -0.01398 -0.01926 1.01987 D9 -3.14063 0.00076 0.00128 0.00910 0.01037 -3.13026 D10 -2.90147 0.00082 0.01365 -0.00061 0.01256 -2.88891 D11 0.42519 -0.00312 -0.03041 -0.03723 -0.06719 0.35800 D12 1.31111 0.00146 0.01968 0.00422 0.02345 1.33456 D13 -1.64541 -0.00248 -0.02438 -0.03240 -0.05631 -1.70171 D14 -0.79603 0.00146 0.01697 0.00716 0.02366 -0.77237 D15 2.53064 -0.00249 -0.02709 -0.02946 -0.05609 2.47454 D16 0.83930 -0.01286 -0.10631 -0.10452 -0.20813 0.63117 D17 2.99617 0.01419 0.11842 0.12452 0.24023 -3.04679 D18 -1.27716 -0.01249 -0.10998 -0.09142 -0.19874 -1.47590 D19 0.87971 0.01456 0.11475 0.13762 0.24961 1.12932 D20 2.94185 -0.01255 -0.10411 -0.09171 -0.19307 2.74878 D21 -1.18447 0.01450 0.12062 0.13732 0.25529 -0.92918 D22 -3.11406 -0.00323 -0.03186 -0.01001 -0.04118 3.12794 D23 -0.12246 0.00307 0.03309 0.01994 0.05379 -0.06867 D24 0.22104 -0.00776 -0.06686 -0.05746 -0.12508 0.09596 D25 -3.07054 -0.00146 -0.00191 -0.02751 -0.03011 -3.10065 D26 -2.94214 -0.00048 0.04344 -0.05886 -0.02641 -2.96855 D27 0.63459 -0.01405 -0.15595 -0.10556 -0.27424 0.36035 D28 -0.75734 0.02283 0.16778 0.20087 0.38137 -0.37597 D29 2.81939 0.00926 -0.03161 0.15417 0.13354 2.95293 Item Value Threshold Converged? Maximum Force 0.050296 0.000450 NO RMS Force 0.011813 0.000300 NO Maximum Displacement 0.359998 0.001800 NO RMS Displacement 0.091133 0.001200 NO Predicted change in Energy=-4.253746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009984 0.001344 0.108280 2 1 0 0.009912 0.042169 1.192367 3 1 0 1.015277 -0.071579 -0.243967 4 6 0 -0.781378 -1.259726 -0.340018 5 1 0 -1.804778 -1.199505 0.010505 6 1 0 -0.801119 -1.290637 -1.426266 7 6 0 -0.634420 1.270945 -0.428217 8 1 0 -0.930930 1.239224 -1.479225 9 6 0 -0.156864 -2.539666 0.217026 10 1 0 0.231802 -2.421062 1.197872 11 6 0 -0.727033 2.399521 0.242740 12 1 0 -1.166429 3.285682 -0.175031 13 1 0 -0.405506 2.481612 1.283954 14 6 0 -0.559695 -3.758724 -0.097716 15 1 0 -0.197403 -4.622150 0.436105 16 1 0 -1.126177 -4.022683 -0.978961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085038 0.000000 3 H 1.086535 1.756917 0.000000 4 C 1.544770 2.160851 2.156128 0.000000 5 H 2.161685 2.496328 3.047898 1.083439 0.000000 6 H 2.156372 3.048178 2.486610 1.086868 1.754978 7 C 1.513154 2.133389 2.134905 2.536468 2.768635 8 H 2.213744 3.074985 2.651752 2.750438 2.988362 9 C 2.547573 2.764956 2.770900 1.529236 2.134081 10 H 2.667156 2.473211 2.865799 2.177232 2.655126 11 C 2.506689 2.646127 3.062493 3.705758 3.764101 12 H 3.493495 3.711325 4.004472 4.564670 4.534183 13 H 2.773153 2.476255 3.297264 4.095873 4.138871 14 C 3.805618 4.054079 4.012103 2.520486 2.848078 15 H 4.638888 4.729776 4.758233 3.499898 3.805165 16 H 4.315179 4.746407 4.553819 2.856758 3.067552 6 7 8 9 10 6 H 0.000000 7 C 2.754196 0.000000 8 H 2.533743 1.092494 0.000000 9 C 2.162302 3.894247 4.213841 0.000000 10 H 3.038238 4.126187 4.681505 1.061691 0.000000 11 C 4.050720 1.316223 2.086391 4.972054 5.006961 12 H 4.758333 2.099119 2.438108 5.925168 6.033808 13 H 4.661723 2.109418 3.074859 5.139396 4.944672 14 C 2.813323 5.041070 5.198641 1.321907 2.023452 15 H 3.864179 5.972152 6.209851 2.094368 2.368395 16 H 2.787440 5.344870 5.289239 2.137590 3.024549 11 12 13 14 15 11 C 0.000000 12 H 1.073724 0.000000 13 H 1.092815 1.831440 0.000000 14 C 6.169919 7.070910 6.393323 0.000000 15 H 7.044271 7.990388 7.157205 1.077833 0.000000 16 H 6.549547 7.352558 6.924305 1.080355 1.795659 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 -0.636995 -0.400966 0.328304 2 1 0 -0.687271 -1.306862 -0.266786 3 1 0 -0.527876 -0.689161 1.370222 4 6 0 0.602758 0.418051 -0.094236 5 1 0 0.506410 0.706750 -1.134048 6 1 0 0.643151 1.325539 0.502518 7 6 0 -1.920949 0.381222 0.157191 8 1 0 -1.888971 1.416090 0.505858 9 6 0 1.896857 -0.381021 0.064999 10 1 0 1.781660 -1.411015 -0.165283 11 6 0 -3.058128 -0.131701 -0.262543 12 1 0 -3.954018 0.451981 -0.360425 13 1 0 -3.139553 -1.173158 -0.583451 14 6 0 3.105222 0.119065 -0.127892 15 1 0 3.974827 -0.516999 -0.158442 16 1 0 3.359047 1.168932 -0.105104 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9224157 1.2863542 1.2462998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0858271455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.677530248 A.U. after 13 cycles Convg = 0.6589D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003860406 0.000631127 0.000042974 2 1 0.001663777 0.000043021 -0.000032774 3 1 0.000033195 -0.000365208 -0.000101056 4 6 0.012937550 -0.002595111 -0.008643084 5 1 -0.000544613 0.001010215 0.000674671 6 1 -0.001474821 -0.000946554 0.000939084 7 6 0.006804576 0.002329849 -0.012121268 8 1 -0.000128125 0.000023049 0.011214348 9 6 -0.050328939 -0.002182413 0.013013752 10 1 0.022421922 0.002945953 0.005349828 11 6 -0.003473547 0.000363696 0.014350824 12 1 0.002074580 -0.000321469 -0.001886781 13 1 -0.003270738 -0.001951664 -0.011935608 14 6 0.020623111 -0.010930318 -0.017291417 15 1 -0.003002129 0.003556778 0.004335164 16 1 -0.000475395 0.008389047 0.002091342 ------------------------------------------------------------------- Cartesian Forces: Max 0.050328939 RMS 0.010394958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013479810 RMS 0.004177555 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 5 6 Trust test= 9.30D-01 RLast= 8.31D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01283 0.02075 Eigenvalues --- 0.02680 0.02693 0.02777 0.03273 0.04029 Eigenvalues --- 0.04046 0.05332 0.05337 0.09082 0.09097 Eigenvalues --- 0.12684 0.12695 0.13283 0.15258 0.15694 Eigenvalues --- 0.15954 0.16000 0.16395 0.18229 0.21816 Eigenvalues --- 0.21981 0.22171 0.22960 0.28516 0.28518 Eigenvalues --- 0.28702 0.36720 0.37131 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37328 0.42781 0.53105 Eigenvalues --- 0.55088 0.554871000.000001000.000001000.00000 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=-1.31400016D-02. Quartic linear search produced a step of 0.46666. Iteration 1 RMS(Cart)= 0.07671372 RMS(Int)= 0.02342726 Iteration 2 RMS(Cart)= 0.01867275 RMS(Int)= 0.00857550 Iteration 3 RMS(Cart)= 0.00057742 RMS(Int)= 0.00856078 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00856078 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00856078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05043 0.00000 0.00036 -0.00153 -0.00117 2.04925 R2 2.05325 0.00009 -0.00186 0.00052 -0.00134 2.05192 R3 2.91919 0.00040 -0.00264 0.00371 0.00108 2.92027 R4 2.85945 -0.00032 0.00297 -0.00205 0.00092 2.86036 R5 2.04740 0.00079 -0.00076 0.00229 0.00154 2.04894 R6 2.05388 -0.00088 -0.00326 -0.00201 -0.00527 2.04861 R7 2.88984 -0.00315 -0.00012 -0.01393 -0.01406 2.87578 R8 2.06451 -0.01075 -0.02769 -0.01942 -0.04711 2.01740 R9 2.48730 -0.00104 0.00215 -0.00166 0.00049 2.48779 R10 2.00630 0.01348 -0.07116 0.22266 0.15150 2.15781 R11 2.49804 -0.00357 -0.04804 0.02898 -0.01905 2.47899 R12 2.02904 -0.00038 0.00044 -0.00205 -0.00161 2.02743 R13 2.06512 -0.01248 -0.03132 -0.02096 -0.05228 2.01284 R14 2.03681 -0.00171 -0.00406 -0.00377 -0.00782 2.02898 R15 2.04158 -0.00351 -0.03085 0.00955 -0.02130 2.02027 A1 1.88508 -0.00048 -0.00675 -0.00099 -0.00773 1.87735 A2 1.90691 0.00012 0.00338 -0.00039 0.00298 1.90990 A3 1.90736 0.00037 0.00468 0.00152 0.00620 1.91355 A4 1.89898 0.00006 0.00142 -0.00147 -0.00005 1.89893 A5 1.90791 -0.00004 0.00059 -0.00156 -0.00096 1.90695 A6 1.95626 -0.00005 -0.00353 0.00274 -0.00080 1.95546 A7 1.90967 -0.00094 0.00023 -0.00730 -0.00709 1.90257 A8 1.89898 0.00044 0.00064 0.00687 0.00749 1.90647 A9 1.95371 0.00135 -0.00358 0.01146 0.00785 1.96156 A10 1.88364 -0.00012 -0.00639 0.00119 -0.00517 1.87847 A11 1.89065 0.00004 -0.00354 0.00622 0.00268 1.89333 A12 1.92588 -0.00083 0.01248 -0.01882 -0.00638 1.91950 A13 2.01388 -0.00001 -0.00464 0.01470 0.00842 2.02230 A14 2.17453 0.00136 0.01675 -0.00689 0.00822 2.18275 A15 2.09001 -0.00113 -0.00727 -0.00305 -0.01198 2.07804 A16 1.97417 0.00189 0.03522 0.04992 0.04478 2.01895 A17 2.16601 0.00107 0.00776 0.03502 0.00301 2.16901 A18 2.02033 0.00339 0.08593 0.02348 0.07004 2.09037 A19 2.13899 -0.00112 -0.00009 -0.00027 -0.00117 2.13781 A20 2.12869 -0.00052 -0.00675 -0.00239 -0.00995 2.11874 A21 2.01431 0.00172 0.01035 0.00275 0.01229 2.02661 A22 2.11577 0.00129 0.01387 0.01181 0.02069 2.13646 A23 2.18869 -0.00792 -0.04202 -0.02901 -0.07601 2.11268 A24 1.96548 0.00736 0.05221 0.02046 0.06769 2.03317 D1 1.08254 0.00056 0.00414 0.00402 0.00816 1.09070 D2 3.13667 0.00013 -0.00306 0.00526 0.00219 3.13886 D3 -1.01346 0.00027 0.01076 -0.00623 0.00455 -1.00891 D4 3.13683 0.00009 -0.00123 0.00177 0.00054 3.13737 D5 -1.09222 -0.00034 -0.00843 0.00301 -0.00544 -1.09766 D6 1.04084 -0.00020 0.00539 -0.00848 -0.00307 1.03776 D7 -1.03426 0.00005 -0.00178 0.00057 -0.00121 -1.03548 D8 1.01987 -0.00038 -0.00899 0.00181 -0.00719 1.01268 D9 -3.13026 -0.00024 0.00484 -0.00968 -0.00482 -3.13508 D10 -2.88891 0.00018 0.00586 -0.01551 -0.00940 -2.89831 D11 0.35800 -0.00211 -0.03136 -0.06798 -0.09960 0.25840 D12 1.33456 0.00056 0.01094 -0.01429 -0.00310 1.33147 D13 -1.70171 -0.00173 -0.02628 -0.06677 -0.09329 -1.79501 D14 -0.77237 0.00055 0.01104 -0.01316 -0.00186 -0.77423 D15 2.47454 -0.00174 -0.02618 -0.06563 -0.09206 2.38248 D16 0.63117 -0.00649 -0.09713 -0.06881 -0.16359 0.46758 D17 -3.04679 0.00733 0.11211 0.15667 0.26647 -2.78032 D18 -1.47590 -0.00619 -0.09275 -0.07101 -0.16146 -1.63736 D19 1.12932 0.00763 0.11649 0.15446 0.26860 1.39792 D20 2.74878 -0.00559 -0.09010 -0.06539 -0.15317 2.59562 D21 -0.92918 0.00823 0.11913 0.16008 0.27689 -0.65228 D22 3.12794 -0.00081 -0.01922 0.01915 -0.00043 3.12752 D23 -0.06867 0.00129 0.02510 0.02129 0.04605 -0.02262 D24 0.09596 -0.00326 -0.05837 -0.03645 -0.09447 0.00149 D25 -3.10065 -0.00116 -0.01405 -0.03430 -0.04800 3.13454 D26 -2.96855 -0.00269 -0.01232 -0.10613 -0.12347 -3.09202 D27 0.36035 -0.00861 -0.12798 -0.13129 -0.26447 0.09588 D28 -0.37597 0.01102 0.17797 0.13199 0.31516 -0.06081 D29 2.95293 0.00510 0.06232 0.10683 0.17416 3.12708 Item Value Threshold Converged? Maximum Force 0.013480 0.000450 NO RMS Force 0.004178 0.000300 NO Maximum Displacement 0.271952 0.001800 NO RMS Displacement 0.089149 0.001200 NO Predicted change in Energy=-1.494109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014989 -0.017199 0.128545 2 1 0 0.023602 0.057507 1.209697 3 1 0 1.003021 -0.142469 -0.227800 4 6 0 -0.839394 -1.261500 -0.271639 5 1 0 -1.855808 -1.141840 0.086396 6 1 0 -0.878249 -1.331556 -1.352751 7 6 0 -0.592955 1.256918 -0.449110 8 1 0 -0.891656 1.210586 -1.472988 9 6 0 -0.270309 -2.546309 0.312552 10 1 0 0.321516 -2.429389 1.282048 11 6 0 -0.731272 2.389981 0.206758 12 1 0 -1.135579 3.273509 -0.248179 13 1 0 -0.451352 2.476045 1.230858 14 6 0 -0.516630 -3.745161 -0.159636 15 1 0 -0.134721 -4.635584 0.303083 16 1 0 -1.079950 -3.878772 -1.058388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084417 0.000000 3 H 1.085827 1.750900 0.000000 4 C 1.545340 2.163076 2.156072 0.000000 5 H 2.157593 2.496482 3.044728 1.084253 0.000000 6 H 2.160323 3.051061 2.493717 1.084076 1.750074 7 C 1.513639 2.137842 2.134105 2.536662 2.763260 8 H 2.200206 3.060079 2.640275 2.749032 2.982479 9 C 2.548616 2.769677 2.773408 1.521798 2.130137 10 H 2.694896 2.505721 2.823843 2.263983 2.797875 11 C 2.512706 2.648802 3.099987 3.684273 3.708481 12 H 3.496627 3.716419 4.030253 4.544732 4.486199 13 H 2.760755 2.464823 3.331591 4.046890 4.046157 14 C 3.772585 4.077648 3.910675 2.507049 2.937892 15 H 4.623232 4.782480 4.665230 3.494468 3.900684 16 H 4.177882 4.675076 4.357592 2.743529 3.066477 6 7 8 9 10 6 H 0.000000 7 C 2.756475 0.000000 8 H 2.545019 1.067564 0.000000 9 C 2.149058 3.892141 4.205768 0.000000 10 H 3.096262 4.173969 4.723497 1.141862 0.000000 11 C 4.037760 1.316483 2.058699 4.958895 5.048855 12 H 4.742671 2.097965 2.411495 5.910448 6.081757 13 H 4.621158 2.080533 3.017621 5.108826 4.966208 14 C 2.716575 5.011029 5.140522 1.311824 2.124194 15 H 3.769777 5.957965 6.156710 2.093691 2.456384 16 H 2.572089 5.194583 5.109688 2.076163 3.089087 11 12 13 14 15 11 C 0.000000 12 H 1.072872 0.000000 13 H 1.065149 1.814296 0.000000 14 C 6.149820 7.046465 6.375041 0.000000 15 H 7.051504 7.991205 7.178878 1.073692 0.000000 16 H 6.404641 7.198240 6.783766 1.069082 1.822039 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 0.622400 0.412811 0.327402 2 1 0 0.701377 1.333872 -0.239492 3 1 0 0.463982 0.680846 1.367633 4 6 0 -0.597902 -0.394132 -0.170376 5 1 0 -0.445133 -0.659947 -1.210380 6 1 0 -0.672223 -1.315247 0.396409 7 6 0 1.910782 -0.372120 0.204691 8 1 0 1.868479 -1.389787 0.524472 9 6 0 -1.896664 0.391157 -0.058980 10 1 0 -1.793125 1.527463 -0.103013 11 6 0 3.050892 0.110794 -0.242601 12 1 0 3.944145 -0.480657 -0.300392 13 1 0 3.133488 1.118720 -0.576975 14 6 0 -3.089735 -0.153729 -0.035207 15 1 0 -3.989148 0.431652 -0.000544 16 1 0 -3.210476 -1.215604 -0.007300 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7617872 1.2975945 1.2569432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4901534503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.686069957 A.U. after 13 cycles Convg = 0.3524D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001438581 0.001953244 -0.000647782 2 1 0.000561430 0.000162609 0.000264268 3 1 0.000614592 -0.000682877 -0.000695508 4 6 0.004203818 -0.001575508 0.002774966 5 1 -0.000987352 0.001679352 0.000491356 6 1 -0.000615180 -0.001141344 -0.000602217 7 6 0.001662242 0.001656872 0.004754009 8 1 -0.000910521 -0.001314763 -0.007270415 9 6 0.012753311 0.010132034 0.036724788 10 1 -0.018969415 -0.004217192 -0.034200754 11 6 -0.002041981 -0.002693566 -0.003216081 12 1 -0.000030023 -0.000484889 -0.001336142 13 1 0.001987611 0.001270081 0.007265739 14 6 0.007340010 -0.003519478 -0.001530340 15 1 -0.000868543 0.000697163 0.000575433 16 1 -0.003261417 -0.001921738 -0.003351321 ------------------------------------------------------------------- Cartesian Forces: Max 0.036724788 RMS 0.008495974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039301710 RMS 0.005120984 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 6 7 Trust test= 5.72D-01 RLast= 7.74D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01251 0.02079 Eigenvalues --- 0.02679 0.02682 0.02796 0.03255 0.03989 Eigenvalues --- 0.04013 0.05310 0.05326 0.09103 0.09166 Eigenvalues --- 0.12696 0.12712 0.12798 0.15649 0.15983 Eigenvalues --- 0.16000 0.16005 0.16925 0.21202 0.21963 Eigenvalues --- 0.22080 0.22333 0.27766 0.28491 0.28534 Eigenvalues --- 0.29012 0.36979 0.37134 0.37230 0.37230 Eigenvalues --- 0.37232 0.37236 0.37425 0.43579 0.53180 Eigenvalues --- 0.55111 0.554861000.000001000.000001000.00000 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=-6.15628558D-03. Quartic linear search produced a step of -0.17105. Iteration 1 RMS(Cart)= 0.05090015 RMS(Int)= 0.00122104 Iteration 2 RMS(Cart)= 0.00165094 RMS(Int)= 0.00075514 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00075514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 0.00029 0.00020 0.00143 0.00163 2.05088 R2 2.05192 0.00088 0.00023 0.00255 0.00278 2.05470 R3 2.92027 -0.00012 -0.00018 0.00128 0.00110 2.92137 R4 2.86036 -0.00165 -0.00016 -0.00731 -0.00747 2.85289 R5 2.04894 0.00127 -0.00026 0.00471 0.00445 2.05339 R6 2.04861 0.00070 0.00090 0.00076 0.00167 2.05027 R7 2.87578 -0.00280 0.00240 -0.01509 -0.01268 2.86310 R8 2.01740 0.00728 0.00806 0.00593 0.01399 2.03139 R9 2.48779 -0.00028 -0.00008 -0.00197 -0.00205 2.48574 R10 2.15781 -0.03930 -0.02592 -0.11690 -0.14281 2.01499 R11 2.47899 0.00528 0.00326 0.00416 0.00742 2.48641 R12 2.02743 0.00018 0.00028 -0.00022 0.00006 2.02749 R13 2.01284 0.00761 0.00894 0.00419 0.01313 2.02597 R14 2.02898 -0.00064 0.00134 -0.00393 -0.00259 2.02639 R15 2.02027 0.00478 0.00364 0.00726 0.01090 2.03118 A1 1.87735 -0.00005 0.00132 -0.00183 -0.00050 1.87684 A2 1.90990 0.00000 -0.00051 0.00135 0.00084 1.91073 A3 1.91355 0.00022 -0.00106 0.00284 0.00178 1.91533 A4 1.89893 0.00000 0.00001 -0.00033 -0.00033 1.89860 A5 1.90695 0.00027 0.00016 -0.00036 -0.00020 1.90675 A6 1.95546 -0.00043 0.00014 -0.00171 -0.00157 1.95389 A7 1.90257 -0.00089 0.00121 -0.00635 -0.00516 1.89741 A8 1.90647 0.00051 -0.00128 0.00470 0.00343 1.90990 A9 1.96156 0.00034 -0.00134 0.00553 0.00419 1.96575 A10 1.87847 -0.00003 0.00088 -0.00213 -0.00123 1.87724 A11 1.89333 0.00110 -0.00046 0.00930 0.00885 1.90217 A12 1.91950 -0.00104 0.00109 -0.01135 -0.01024 1.90925 A13 2.02230 -0.00062 -0.00144 -0.00176 -0.00301 2.01930 A14 2.18275 -0.00136 -0.00141 -0.00536 -0.00657 2.17618 A15 2.07804 0.00199 0.00205 0.00736 0.00961 2.08764 A16 2.01895 -0.00114 -0.00766 -0.00211 -0.00621 2.01275 A17 2.16901 0.00311 -0.00051 0.00206 0.00510 2.17411 A18 2.09037 -0.00176 -0.01198 0.01412 0.00569 2.09606 A19 2.13781 -0.00231 0.00020 -0.01482 -0.01458 2.12323 A20 2.11874 0.00179 0.00170 0.00736 0.00910 2.12784 A21 2.02661 0.00052 -0.00210 0.00746 0.00539 2.03200 A22 2.13646 -0.00139 -0.00354 -0.00715 -0.01029 2.12617 A23 2.11268 0.00204 0.01300 -0.00663 0.00678 2.11946 A24 2.03317 -0.00058 -0.01158 0.01465 0.00348 2.03666 D1 1.09070 0.00039 -0.00140 0.00217 0.00077 1.09147 D2 3.13886 0.00013 -0.00037 -0.00135 -0.00172 3.13714 D3 -1.00891 -0.00061 -0.00078 -0.00875 -0.00953 -1.01843 D4 3.13737 0.00032 -0.00009 0.00054 0.00045 3.13782 D5 -1.09766 0.00007 0.00093 -0.00297 -0.00204 -1.09970 D6 1.03776 -0.00067 0.00053 -0.01037 -0.00985 1.02792 D7 -1.03548 0.00040 0.00021 -0.00123 -0.00102 -1.03650 D8 1.01268 0.00014 0.00123 -0.00474 -0.00351 1.00917 D9 -3.13508 -0.00060 0.00083 -0.01214 -0.01132 3.13679 D10 -2.89831 -0.00045 0.00161 -0.07135 -0.06978 -2.96809 D11 0.25840 -0.00064 0.01704 -0.08976 -0.07268 0.18572 D12 1.33147 -0.00068 0.00053 -0.07058 -0.07009 1.26138 D13 -1.79501 -0.00086 0.01596 -0.08899 -0.07299 -1.86800 D14 -0.77423 -0.00059 0.00032 -0.06881 -0.06853 -0.84276 D15 2.38248 -0.00078 0.01575 -0.08722 -0.07143 2.31105 D16 0.46758 -0.00041 0.02798 0.01511 0.04301 0.51059 D17 -2.78032 0.00176 -0.04558 0.16955 0.12408 -2.65623 D18 -1.63736 -0.00024 0.02762 0.01328 0.04078 -1.59658 D19 1.39792 0.00192 -0.04595 0.16772 0.12185 1.51978 D20 2.59562 -0.00026 0.02620 0.01684 0.04295 2.63857 D21 -0.65228 0.00190 -0.04736 0.17128 0.12403 -0.52826 D22 3.12752 -0.00010 0.00007 0.00535 0.00548 3.13299 D23 -0.02262 0.00024 -0.00788 0.00509 -0.00273 -0.02535 D24 0.00149 -0.00027 0.01616 -0.01353 0.00258 0.00406 D25 3.13454 0.00007 0.00821 -0.01378 -0.00563 3.12890 D26 -3.09202 -0.00028 0.02112 -0.06930 -0.04801 -3.14003 D27 0.09588 -0.00205 0.04524 -0.09297 -0.04754 0.04834 D28 -0.06081 0.00202 -0.05391 0.09012 0.03602 -0.02479 D29 3.12708 0.00024 -0.02979 0.06645 0.03649 -3.11962 Item Value Threshold Converged? Maximum Force 0.039302 0.000450 NO RMS Force 0.005121 0.000300 NO Maximum Displacement 0.155489 0.001800 NO RMS Displacement 0.051031 0.001200 NO Predicted change in Energy=-4.075108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004472 -0.020914 0.125779 2 1 0 0.066878 0.074150 1.204531 3 1 0 1.001329 -0.177119 -0.256559 4 6 0 -0.868103 -1.253608 -0.227041 5 1 0 -1.871886 -1.098024 0.158876 6 1 0 -0.942651 -1.345299 -1.305544 7 6 0 -0.568502 1.250160 -0.461921 8 1 0 -0.836116 1.204124 -1.502024 9 6 0 -0.311988 -2.539436 0.349907 10 1 0 0.239235 -2.431712 1.256283 11 6 0 -0.731619 2.373884 0.202087 12 1 0 -1.130772 3.252286 -0.267175 13 1 0 -0.487893 2.457817 1.242734 14 6 0 -0.492285 -3.732482 -0.174821 15 1 0 -0.078781 -4.615128 0.272194 16 1 0 -1.027100 -3.863935 -1.097860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.087299 1.752461 0.000000 4 C 1.545922 2.164840 2.157424 0.000000 5 H 2.156037 2.495234 3.045656 1.086609 0.000000 6 H 2.163992 3.055236 2.498815 1.084958 1.751899 7 C 1.509686 2.136298 2.131588 2.532545 2.756478 8 H 2.200475 3.068823 2.614425 2.768944 3.021803 9 C 2.547107 2.775745 2.770044 1.515086 2.132474 10 H 2.673833 2.512316 2.820048 2.194169 2.727611 11 C 2.503921 2.632730 3.117865 3.655336 3.654617 12 H 3.483791 3.701463 4.038166 4.513722 4.433505 13 H 2.761411 2.447672 3.377655 4.009922 3.966635 14 C 3.755537 4.087264 3.857223 2.507745 2.992495 15 H 4.597147 4.783283 4.598058 3.488851 3.949441 16 H 4.160754 4.691088 4.291262 2.756341 3.153302 6 7 8 9 10 6 H 0.000000 7 C 2.754650 0.000000 8 H 2.559202 1.074965 0.000000 9 C 2.136403 3.884058 4.209347 0.000000 10 H 3.023262 4.142566 4.688704 1.066288 0.000000 11 C 4.018683 1.315397 2.069602 4.933423 5.014743 12 H 4.717138 2.088679 2.409697 5.881772 6.041993 13 H 4.600459 2.090641 3.037548 5.079432 4.943319 14 C 2.679554 4.991489 5.123453 1.315752 2.067651 15 H 3.731931 5.931303 6.130668 2.090196 2.415961 16 H 2.528595 5.173848 5.087735 2.088471 3.032632 11 12 13 14 15 11 C 0.000000 12 H 1.072903 0.000000 13 H 1.072097 1.823266 0.000000 14 C 6.122667 7.014498 6.350534 0.000000 15 H 7.019786 7.955740 7.150935 1.072320 0.000000 16 H 6.378681 7.165291 6.762668 1.074852 1.827743 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 0.618228 0.404582 0.351036 2 1 0 0.714581 1.355840 -0.162439 3 1 0 0.430472 0.616509 1.400824 4 6 0 -0.588947 -0.371467 -0.223727 5 1 0 -0.401860 -0.579299 -1.273738 6 1 0 -0.681830 -1.324178 0.287006 7 6 0 1.903855 -0.376417 0.223153 8 1 0 1.862562 -1.399175 0.551498 9 6 0 -1.889117 0.396017 -0.097188 10 1 0 -1.795165 1.458043 -0.112792 11 6 0 3.034135 0.112818 -0.238784 12 1 0 3.922673 -0.485267 -0.301353 13 1 0 3.114031 1.123785 -0.586569 14 6 0 -3.077861 -0.159835 -0.001695 15 1 0 -3.971146 0.427052 0.084769 16 1 0 -3.196081 -1.227500 0.036026 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5217124 1.3068561 1.2694117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0078252183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.689728860 A.U. after 11 cycles Convg = 0.9820D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848549 -0.000678548 -0.000466782 2 1 0.000375704 0.000161089 -0.000240600 3 1 -0.000193054 -0.000620657 -0.000246783 4 6 -0.001342609 -0.001089427 -0.000124401 5 1 0.000193826 0.001239902 0.000044773 6 1 -0.001118268 0.000365202 -0.000062027 7 6 0.001164403 -0.000147428 0.001282622 8 1 0.000439011 -0.000095167 -0.001611551 9 6 -0.004351045 0.000962201 -0.005008056 10 1 0.003546236 -0.000686679 0.007284784 11 6 -0.002794966 -0.000104640 -0.001057991 12 1 0.000227272 0.000583613 0.000018190 13 1 0.000888591 0.000408478 0.001620490 14 6 0.004100089 0.001777294 -0.002844518 15 1 -0.001202504 -0.000910535 0.000816115 16 1 -0.000781235 -0.001164696 0.000595734 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284784 RMS 0.001888519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007956157 RMS 0.001203014 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 7 8 Trust test= 8.98D-01 RLast= 3.33D-01 DXMaxT set to 9.99D-01 Eigenvalues --- 0.00226 0.00237 0.00237 0.01259 0.02233 Eigenvalues --- 0.02682 0.02685 0.02798 0.03248 0.03964 Eigenvalues --- 0.04021 0.05302 0.05328 0.09090 0.09202 Eigenvalues --- 0.12684 0.12697 0.12904 0.15613 0.15954 Eigenvalues --- 0.16000 0.16013 0.16825 0.21301 0.21962 Eigenvalues --- 0.22049 0.22482 0.28487 0.28509 0.28663 Eigenvalues --- 0.33461 0.36748 0.37140 0.37226 0.37230 Eigenvalues --- 0.37233 0.37234 0.37485 0.42783 0.53014 Eigenvalues --- 0.55141 0.554881000.000001000.000001000.00000 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=-1.95279328D-03. Quartic linear search produced a step of -0.04990. Iteration 1 RMS(Cart)= 0.09116939 RMS(Int)= 0.00342219 Iteration 2 RMS(Cart)= 0.00505453 RMS(Int)= 0.00011419 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00011376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05088 -0.00020 -0.00008 -0.00040 -0.00048 2.05040 R2 2.05470 0.00000 -0.00014 0.00029 0.00015 2.05485 R3 2.92137 -0.00002 -0.00005 -0.00024 -0.00030 2.92107 R4 2.85289 0.00047 0.00037 0.00085 0.00122 2.85411 R5 2.05339 0.00001 -0.00022 0.00061 0.00038 2.05378 R6 2.05027 0.00011 -0.00008 0.00040 0.00032 2.05059 R7 2.86310 0.00082 0.00063 0.00084 0.00147 2.86457 R8 2.03139 0.00145 -0.00070 0.00409 0.00339 2.03478 R9 2.48574 0.00126 0.00010 0.00223 0.00233 2.48807 R10 2.01499 0.00796 0.00713 0.00824 0.01536 2.03035 R11 2.48641 0.00055 -0.00037 0.00158 0.00121 2.48762 R12 2.02749 0.00039 0.00000 0.00102 0.00101 2.02850 R13 2.02597 0.00181 -0.00066 0.00465 0.00400 2.02997 R14 2.02639 0.00063 0.00013 0.00110 0.00123 2.02762 R15 2.03118 0.00002 -0.00054 0.00153 0.00099 2.03217 A1 1.87684 -0.00003 0.00003 0.00013 0.00016 1.87700 A2 1.91073 0.00000 -0.00004 -0.00157 -0.00162 1.90912 A3 1.91533 0.00006 -0.00009 -0.00009 -0.00018 1.91515 A4 1.89860 -0.00008 0.00002 -0.00042 -0.00040 1.89820 A5 1.90675 0.00037 0.00001 0.00398 0.00399 1.91074 A6 1.95389 -0.00030 0.00008 -0.00194 -0.00186 1.95203 A7 1.89741 0.00002 0.00026 -0.00251 -0.00224 1.89518 A8 1.90990 0.00012 -0.00017 -0.00259 -0.00276 1.90714 A9 1.96575 -0.00171 -0.00021 -0.00654 -0.00675 1.95900 A10 1.87724 -0.00044 0.00006 -0.00340 -0.00337 1.87387 A11 1.90217 0.00119 -0.00044 0.01171 0.01126 1.91344 A12 1.90925 0.00087 0.00051 0.00346 0.00394 1.91320 A13 2.01930 -0.00066 0.00015 -0.00305 -0.00291 2.01639 A14 2.17618 0.00077 0.00033 0.00253 0.00285 2.17903 A15 2.08764 -0.00010 -0.00048 0.00060 0.00011 2.08775 A16 2.01275 0.00125 0.00031 0.00720 0.00755 2.02030 A17 2.17411 0.00029 -0.00025 0.00319 0.00298 2.17709 A18 2.09606 -0.00154 -0.00028 -0.01019 -0.01043 2.08563 A19 2.12323 0.00036 0.00073 0.00125 0.00190 2.12513 A20 2.12784 -0.00006 -0.00045 0.00024 -0.00029 2.12755 A21 2.03200 -0.00030 -0.00027 -0.00117 -0.00151 2.03049 A22 2.12617 -0.00016 0.00051 -0.00131 -0.00133 2.12485 A23 2.11946 0.00122 -0.00034 0.00699 0.00612 2.12558 A24 2.03666 -0.00096 -0.00017 -0.00330 -0.00400 2.03265 D1 1.09147 0.00024 -0.00004 -0.00377 -0.00381 1.08766 D2 3.13714 -0.00021 0.00009 -0.01074 -0.01066 3.12648 D3 -1.01843 -0.00017 0.00048 -0.01259 -0.01211 -1.03054 D4 3.13782 0.00016 -0.00002 -0.00474 -0.00476 3.13305 D5 -1.09970 -0.00030 0.00010 -0.01171 -0.01161 -1.11131 D6 1.02792 -0.00025 0.00049 -0.01356 -0.01306 1.01486 D7 -1.03650 0.00037 0.00005 -0.00127 -0.00122 -1.03772 D8 1.00917 -0.00008 0.00018 -0.00824 -0.00807 1.00110 D9 3.13679 -0.00004 0.00056 -0.01009 -0.00952 3.12726 D10 -2.96809 -0.00036 0.00348 -0.14119 -0.13771 -3.10580 D11 0.18572 -0.00052 0.00363 -0.14876 -0.14513 0.04059 D12 1.26138 -0.00057 0.00350 -0.14364 -0.14015 1.12123 D13 -1.86800 -0.00074 0.00364 -0.15121 -0.14757 -2.01556 D14 -0.84276 -0.00052 0.00342 -0.14455 -0.14113 -0.98389 D15 2.31105 -0.00069 0.00356 -0.15212 -0.14855 2.16250 D16 0.51059 0.00079 -0.00215 0.20270 0.20053 0.71112 D17 -2.65623 0.00092 -0.00619 0.21192 0.20574 -2.45049 D18 -1.59658 0.00106 -0.00203 0.20204 0.20001 -1.39658 D19 1.51978 0.00118 -0.00608 0.21126 0.20522 1.72500 D20 2.63857 0.00041 -0.00214 0.19743 0.19525 2.83382 D21 -0.52826 0.00054 -0.00619 0.20666 0.20047 -0.32779 D22 3.13299 -0.00024 -0.00027 -0.00506 -0.00533 3.12767 D23 -0.02535 0.00056 0.00014 0.01829 0.01843 -0.00692 D24 0.00406 -0.00041 -0.00013 -0.01288 -0.01301 -0.00894 D25 3.12890 0.00039 0.00028 0.01047 0.01075 3.13965 D26 -3.14003 0.00127 0.00240 0.03428 0.03670 -3.10333 D27 0.04834 -0.00104 0.00237 -0.02833 -0.02593 0.02241 D28 -0.02479 0.00143 -0.00180 0.04417 0.04235 0.01755 D29 -3.11962 -0.00087 -0.00182 -0.01844 -0.02028 -3.13990 Item Value Threshold Converged? Maximum Force 0.007956 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.259197 0.001800 NO RMS Displacement 0.092366 0.001200 NO Predicted change in Energy=-1.256127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020685 -0.036686 0.091332 2 1 0 0.167273 0.078462 1.160225 3 1 0 0.991243 -0.246314 -0.351916 4 6 0 -0.915805 -1.238033 -0.171609 5 1 0 -1.882078 -1.029323 0.279963 6 1 0 -1.073400 -1.342106 -1.240173 7 6 0 -0.531723 1.243870 -0.488427 8 1 0 -0.745810 1.221216 -1.543444 9 6 0 -0.360343 -2.532111 0.389346 10 1 0 0.105135 -2.460566 1.355050 11 6 0 -0.752756 2.346140 0.196893 12 1 0 -1.135856 3.234001 -0.269162 13 1 0 -0.554078 2.408822 1.250711 14 6 0 -0.433568 -3.701945 -0.209837 15 1 0 -0.053705 -4.595187 0.247425 16 1 0 -0.889939 -3.815472 -1.176931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085025 0.000000 3 H 1.087380 1.752420 0.000000 4 C 1.545764 2.163330 2.157046 0.000000 5 H 2.154394 2.490359 3.044395 1.086811 0.000000 6 H 2.161955 3.052736 2.500502 1.085126 1.750031 7 C 1.510331 2.136545 2.135113 2.531351 2.753415 8 H 2.200528 3.073993 2.567243 2.821123 3.111406 9 C 2.541878 2.772675 2.757013 1.515865 2.141498 10 H 2.734832 2.547249 2.932887 2.206262 2.674561 11 C 2.507432 2.629986 3.172308 3.606754 3.560339 12 H 3.487827 3.701178 4.079704 4.478507 4.362834 13 H 2.766771 2.441130 3.464993 3.931080 3.811401 14 C 3.705560 4.065656 3.740542 2.510952 3.079122 15 H 4.561779 4.767078 4.512629 3.491317 4.007417 16 H 4.088637 4.662909 4.118056 2.766683 3.296893 6 7 8 9 10 6 H 0.000000 7 C 2.746964 0.000000 8 H 2.601905 1.076758 0.000000 9 C 2.140070 3.880451 4.239308 0.000000 10 H 3.061875 4.186507 4.762446 1.074417 0.000000 11 C 3.971288 1.316631 2.072263 4.897791 5.018139 12 H 4.678409 2.091333 2.413966 5.855177 6.050306 13 H 4.532512 2.093373 3.042116 5.019194 4.914915 14 C 2.653266 4.954628 5.110139 1.316394 2.068839 15 H 3.719579 5.904623 6.125093 2.090562 2.410118 16 H 2.480967 5.118526 5.052062 2.093015 3.039222 11 12 13 14 15 11 C 0.000000 12 H 1.073438 0.000000 13 H 1.074213 1.824664 0.000000 14 C 6.070143 6.971662 6.284043 0.000000 15 H 6.976621 7.920486 7.093173 1.072971 0.000000 16 H 6.314402 7.111933 6.689401 1.075376 1.826481 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 0.598672 0.360882 0.419458 2 1 0 0.708258 1.376173 0.052777 3 1 0 0.356287 0.419009 1.477884 4 6 0 -0.569931 -0.328683 -0.320984 5 1 0 -0.328614 -0.377464 -1.379543 6 1 0 -0.668074 -1.348644 0.036149 7 6 0 1.897585 -0.388766 0.240706 8 1 0 1.882732 -1.421811 0.544031 9 6 0 -1.882453 0.405548 -0.131148 10 1 0 -1.827266 1.477874 -0.169153 11 6 0 3.006429 0.131836 -0.241948 12 1 0 3.907050 -0.444622 -0.336010 13 1 0 3.061812 1.157277 -0.557129 14 6 0 -3.048832 -0.177474 0.049238 15 1 0 -3.954716 0.389611 0.144390 16 1 0 -3.146286 -1.247461 0.094682 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6194377 1.3212109 1.2909733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1811404160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.691239841 A.U. after 12 cycles Convg = 0.8912D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001228431 0.001056688 0.000262472 2 1 0.000298764 0.000196987 -0.000027184 3 1 -0.000630801 -0.000214566 -0.000113179 4 6 0.000163795 -0.001979767 -0.000661761 5 1 0.000678744 0.000099600 0.000759854 6 1 -0.000770411 -0.000522328 0.000148974 7 6 0.000631717 0.000311570 0.000676599 8 1 0.000368317 -0.000008741 -0.000259375 9 6 -0.002112168 0.001028884 -0.002165807 10 1 -0.000194182 0.000293901 0.002159279 11 6 -0.000164307 -0.000617947 -0.000728348 12 1 -0.000455815 -0.000152702 0.000193996 13 1 0.000135468 0.000004280 0.000214536 14 6 -0.000465236 0.000917915 -0.000408995 15 1 0.000795706 -0.000182415 -0.000438619 16 1 0.000491978 -0.000231359 0.000387556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165807 RMS 0.000784728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002276041 RMS 0.000540911 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.20D+00 RLast= 6.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00237 0.00255 0.01259 0.02420 Eigenvalues --- 0.02682 0.02682 0.02795 0.03708 0.04018 Eigenvalues --- 0.04142 0.05334 0.05364 0.09064 0.09298 Eigenvalues --- 0.12666 0.12705 0.13277 0.15578 0.15998 Eigenvalues --- 0.16004 0.16071 0.16828 0.21248 0.21987 Eigenvalues --- 0.22004 0.22446 0.28482 0.28539 0.29057 Eigenvalues --- 0.34640 0.36797 0.37160 0.37227 0.37231 Eigenvalues --- 0.37233 0.37389 0.37445 0.42810 0.53415 Eigenvalues --- 0.55281 0.554931000.000001000.000001000.00000 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=-1.11575947D-03. Quartic linear search produced a step of 0.91984. Iteration 1 RMS(Cart)= 0.10070799 RMS(Int)= 0.05120948 Iteration 2 RMS(Cart)= 0.08484757 RMS(Int)= 0.00340695 Iteration 3 RMS(Cart)= 0.00498095 RMS(Int)= 0.00012190 Iteration 4 RMS(Cart)= 0.00001015 RMS(Int)= 0.00012150 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05040 0.00003 -0.00044 0.00040 -0.00005 2.05035 R2 2.05485 -0.00048 0.00014 -0.00175 -0.00161 2.05324 R3 2.92107 0.00134 -0.00028 0.00749 0.00721 2.92828 R4 2.85411 -0.00062 0.00112 -0.00420 -0.00308 2.85104 R5 2.05378 -0.00027 0.00035 -0.00093 -0.00058 2.05320 R6 2.05059 0.00002 0.00029 0.00029 0.00058 2.05117 R7 2.86457 -0.00228 0.00135 -0.01340 -0.01205 2.85252 R8 2.03478 0.00018 0.00312 0.00219 0.00531 2.04009 R9 2.48807 -0.00073 0.00214 -0.00305 -0.00090 2.48717 R10 2.03035 0.00188 0.01413 0.00087 0.01500 2.04535 R11 2.48762 -0.00028 0.00112 0.00037 0.00149 2.48911 R12 2.02850 -0.00005 0.00093 -0.00040 0.00054 2.02904 R13 2.02997 0.00024 0.00368 0.00234 0.00602 2.03599 R14 2.02762 0.00025 0.00113 0.00084 0.00197 2.02959 R15 2.03217 -0.00053 0.00091 -0.00097 -0.00006 2.03211 A1 1.87700 -0.00004 0.00014 0.00183 0.00197 1.87897 A2 1.90912 0.00028 -0.00149 0.00322 0.00174 1.91085 A3 1.91515 0.00011 -0.00016 0.00095 0.00078 1.91593 A4 1.89820 -0.00001 -0.00037 -0.00203 -0.00239 1.89581 A5 1.91074 0.00026 0.00367 0.00036 0.00402 1.91477 A6 1.95203 -0.00058 -0.00171 -0.00413 -0.00585 1.94618 A7 1.89518 0.00018 -0.00206 0.00015 -0.00190 1.89328 A8 1.90714 0.00042 -0.00254 0.00775 0.00522 1.91236 A9 1.95900 -0.00052 -0.00621 -0.00263 -0.00883 1.95017 A10 1.87387 0.00000 -0.00310 0.00394 0.00080 1.87467 A11 1.91344 -0.00009 0.01036 -0.00785 0.00247 1.91591 A12 1.91320 0.00003 0.00363 -0.00103 0.00259 1.91578 A13 2.01639 -0.00016 -0.00267 -0.00187 -0.00471 2.01168 A14 2.17903 0.00006 0.00262 -0.00055 0.00190 2.18093 A15 2.08775 0.00011 0.00010 0.00253 0.00246 2.09022 A16 2.02030 -0.00046 0.00695 -0.00719 -0.00042 2.01988 A17 2.17709 0.00016 0.00274 0.00113 0.00370 2.18078 A18 2.08563 0.00030 -0.00959 0.00657 -0.00320 2.08243 A19 2.12513 0.00015 0.00175 -0.00072 0.00095 2.12609 A20 2.12755 -0.00011 -0.00027 0.00048 0.00014 2.12768 A21 2.03049 -0.00003 -0.00139 0.00039 -0.00107 2.02941 A22 2.12485 0.00008 -0.00122 0.00002 -0.00171 2.12314 A23 2.12558 0.00031 0.00563 0.00443 0.00954 2.13512 A24 2.03265 -0.00037 -0.00368 -0.00354 -0.00773 2.02492 D1 1.08766 -0.00027 -0.00350 -0.00340 -0.00689 1.08077 D2 3.12648 0.00006 -0.00980 0.00570 -0.00410 3.12238 D3 -1.03054 0.00005 -0.01114 0.00806 -0.00308 -1.03362 D4 3.13305 -0.00017 -0.00438 -0.00054 -0.00492 3.12813 D5 -1.11131 0.00016 -0.01068 0.00855 -0.00213 -1.11344 D6 1.01486 0.00016 -0.01201 0.01092 -0.00111 1.01375 D7 -1.03772 -0.00022 -0.00113 -0.00408 -0.00520 -1.04292 D8 1.00110 0.00011 -0.00742 0.00501 -0.00241 0.99869 D9 3.12726 0.00010 -0.00876 0.00737 -0.00139 3.12587 D10 -3.10580 -0.00012 -0.12667 -0.01941 -0.14610 3.03128 D11 0.04059 -0.00039 -0.13350 -0.04661 -0.18007 -0.13948 D12 1.12123 -0.00029 -0.12892 -0.02240 -0.15136 0.96987 D13 -2.01556 -0.00056 -0.13574 -0.04960 -0.18532 -2.20089 D14 -0.98389 -0.00007 -0.12982 -0.01742 -0.14726 -1.13115 D15 2.16250 -0.00034 -0.13664 -0.04462 -0.18123 1.98127 D16 0.71112 0.00044 0.18446 0.16543 0.34986 1.06098 D17 -2.45049 0.00075 0.18925 0.19559 0.38485 -2.06564 D18 -1.39658 0.00062 0.18398 0.17237 0.35635 -1.04023 D19 1.72500 0.00093 0.18877 0.20253 0.39134 2.11634 D20 2.83382 0.00065 0.17960 0.17281 0.35237 -3.09699 D21 -0.32779 0.00096 0.18440 0.20296 0.38736 0.05957 D22 3.12767 0.00058 -0.00490 0.04130 0.03644 -3.11907 D23 -0.00692 0.00022 0.01695 0.01440 0.03139 0.02446 D24 -0.00894 0.00030 -0.01197 0.01308 0.00108 -0.00787 D25 3.13965 -0.00007 0.00988 -0.01383 -0.00398 3.13567 D26 -3.10333 -0.00091 0.03376 -0.06886 -0.03507 -3.13840 D27 0.02241 0.00004 -0.02385 0.00196 -0.02186 0.00055 D28 0.01755 -0.00059 0.03895 -0.03781 0.00111 0.01866 D29 -3.13990 0.00036 -0.01866 0.03301 0.01432 -3.12557 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.609282 0.001800 NO RMS Displacement 0.168275 0.001200 NO Predicted change in Energy=-1.578629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038608 -0.078990 0.036457 2 1 0 0.308141 0.055060 1.078860 3 1 0 0.935457 -0.375800 -0.500301 4 6 0 -1.009048 -1.214312 -0.084622 5 1 0 -1.899635 -0.921017 0.464308 6 1 0 -1.294179 -1.336506 -1.124783 7 6 0 -0.485003 1.219175 -0.526379 8 1 0 -0.680293 1.215478 -1.588129 9 6 0 -0.482414 -2.521069 0.457232 10 1 0 -0.208892 -2.519393 1.504452 11 6 0 -0.737111 2.300391 0.180497 12 1 0 -1.128920 3.192725 -0.270174 13 1 0 -0.560465 2.340417 1.242562 14 6 0 -0.325450 -3.622081 -0.248533 15 1 0 0.051999 -4.525454 0.192998 16 1 0 -0.567520 -3.673859 -1.294998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084999 0.000000 3 H 1.086528 1.752974 0.000000 4 C 1.549580 2.167945 2.158007 0.000000 5 H 2.156119 2.490919 3.043925 1.086505 0.000000 6 H 2.169365 3.059400 2.506833 1.085433 1.750548 7 C 1.508703 2.135657 2.135962 2.528168 2.750103 8 H 2.198123 3.071873 2.515190 2.876194 3.203732 9 C 2.532245 2.765473 2.743977 1.509491 2.137460 10 H 2.858642 2.660124 3.150169 2.206500 2.548591 11 C 2.506780 2.634600 3.228463 3.535163 3.436492 12 H 3.487301 3.705398 4.129041 4.412570 4.249275 13 H 2.768955 2.450333 3.557132 3.820830 3.610540 14 C 3.573129 3.960401 3.491649 2.508291 3.206548 15 H 4.449238 4.672416 4.298929 3.488059 4.107853 16 H 3.881139 4.506310 3.710482 2.776567 3.528148 6 7 8 9 10 6 H 0.000000 7 C 2.746699 0.000000 8 H 2.665363 1.079567 0.000000 9 C 2.136568 3.867418 4.264321 0.000000 10 H 3.080576 4.263496 4.871913 1.082353 0.000000 11 C 3.903985 1.316154 2.075645 4.836107 5.026151 12 H 4.612114 2.091691 2.418218 5.796079 6.051780 13 H 4.434232 2.095716 3.048385 4.925128 4.879543 14 C 2.632509 4.851847 5.032137 1.317182 2.074238 15 H 3.703800 5.814347 6.055325 2.091166 2.410862 16 H 2.453615 4.953723 4.899414 2.099161 3.049316 11 12 13 14 15 11 C 0.000000 12 H 1.073722 0.000000 13 H 1.077398 1.827003 0.000000 14 C 5.952244 6.862041 6.150608 0.000000 15 H 6.871318 7.821725 6.972580 1.074011 0.000000 16 H 6.156096 6.965300 6.527693 1.075346 1.822951 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 0.553289 0.199171 0.528840 2 1 0 0.668038 1.277761 0.555327 3 1 0 0.228269 -0.121979 1.514622 4 6 0 -0.541379 -0.179010 -0.500665 5 1 0 -0.220209 0.155365 -1.483282 6 1 0 -0.643721 -1.258800 -0.542435 7 6 0 1.874872 -0.446651 0.193405 8 1 0 1.887807 -1.524759 0.248004 9 6 0 -1.871473 0.446945 -0.157747 10 1 0 -1.889193 1.528869 -0.132987 11 6 0 2.958372 0.201735 -0.177925 12 1 0 3.868547 -0.311594 -0.424811 13 1 0 2.982426 1.276484 -0.249495 14 6 0 -2.971243 -0.222577 0.120126 15 1 0 -3.891838 0.278367 0.354778 16 1 0 -3.004759 -1.297393 0.124077 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0532754 1.3578090 1.3398941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9040085953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692427798 A.U. after 13 cycles Convg = 0.3463D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002222935 0.001277992 0.000481346 2 1 0.000007221 -0.000400448 0.000006769 3 1 -0.000607896 -0.000347339 0.000346510 4 6 -0.001414095 -0.001164439 -0.000642717 5 1 0.000648949 0.000177923 0.000074782 6 1 0.000354832 0.000142469 0.000237820 7 6 -0.001793278 -0.000685120 -0.001973261 8 1 0.000513610 0.000562791 0.001790499 9 6 0.001599826 -0.001059366 0.002362943 10 1 -0.001904960 0.000349535 -0.003471254 11 6 0.000331404 0.000274145 0.001529528 12 1 0.000204706 -0.000150219 0.000161759 13 1 -0.000208626 -0.000213175 -0.002017671 14 6 0.000315826 -0.000023989 0.000581245 15 1 0.000428606 0.000473884 -0.000216461 16 1 -0.000699058 0.000785354 0.000748162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471254 RMS 0.001097077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003839442 RMS 0.000717355 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 7.53D-01 RLast= 9.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00163 0.00238 0.00258 0.01281 0.02419 Eigenvalues --- 0.02682 0.02688 0.02837 0.03749 0.04061 Eigenvalues --- 0.04174 0.05348 0.05362 0.09011 0.09283 Eigenvalues --- 0.12620 0.12651 0.13189 0.15657 0.15995 Eigenvalues --- 0.15999 0.16056 0.16937 0.21245 0.21938 Eigenvalues --- 0.21995 0.22465 0.28439 0.28507 0.29043 Eigenvalues --- 0.35284 0.36867 0.37179 0.37227 0.37232 Eigenvalues --- 0.37232 0.37351 0.37588 0.43180 0.53429 Eigenvalues --- 0.55298 0.554961000.000001000.000001000.00000 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=-2.26610465D-04. Quartic linear search produced a step of 0.04020. Iteration 1 RMS(Cart)= 0.03269002 RMS(Int)= 0.00052053 Iteration 2 RMS(Cart)= 0.00078211 RMS(Int)= 0.00002053 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05035 -0.00004 0.00000 -0.00021 -0.00021 2.05014 R2 2.05324 -0.00058 -0.00006 -0.00165 -0.00171 2.05153 R3 2.92828 0.00071 0.00029 0.00263 0.00292 2.93121 R4 2.85104 0.00034 -0.00012 0.00136 0.00124 2.85227 R5 2.05320 -0.00045 -0.00002 -0.00116 -0.00119 2.05201 R6 2.05117 -0.00034 0.00002 -0.00111 -0.00109 2.05009 R7 2.85252 -0.00054 -0.00048 -0.00210 -0.00259 2.84994 R8 2.04009 -0.00186 0.00021 -0.00553 -0.00532 2.03477 R9 2.48717 -0.00031 -0.00004 -0.00023 -0.00027 2.48690 R10 2.04535 -0.00384 0.00060 -0.01203 -0.01143 2.03392 R11 2.48911 -0.00162 0.00006 -0.00417 -0.00411 2.48500 R12 2.02904 -0.00027 0.00002 -0.00066 -0.00064 2.02840 R13 2.03599 -0.00203 0.00024 -0.00604 -0.00580 2.03019 R14 2.02959 -0.00034 0.00008 -0.00106 -0.00098 2.02861 R15 2.03211 -0.00061 0.00000 -0.00281 -0.00281 2.02930 A1 1.87897 -0.00008 0.00008 0.00018 0.00024 1.87920 A2 1.91085 0.00005 0.00007 -0.00119 -0.00111 1.90974 A3 1.91593 0.00044 0.00003 0.00400 0.00403 1.91995 A4 1.89581 -0.00022 -0.00010 -0.00389 -0.00399 1.89182 A5 1.91477 0.00059 0.00016 0.00498 0.00513 1.91989 A6 1.94618 -0.00076 -0.00024 -0.00402 -0.00425 1.94193 A7 1.89328 -0.00008 -0.00008 -0.00270 -0.00277 1.89051 A8 1.91236 -0.00005 0.00021 -0.00153 -0.00132 1.91104 A9 1.95017 -0.00054 -0.00036 -0.00418 -0.00454 1.94563 A10 1.87467 0.00015 0.00003 0.00343 0.00346 1.87813 A11 1.91591 0.00023 0.00010 0.00244 0.00252 1.91843 A12 1.91578 0.00031 0.00010 0.00277 0.00287 1.91865 A13 2.01168 0.00070 -0.00019 0.00383 0.00358 2.01526 A14 2.18093 -0.00043 0.00008 -0.00130 -0.00128 2.17965 A15 2.09022 -0.00026 0.00010 -0.00203 -0.00199 2.08822 A16 2.01988 -0.00050 -0.00002 -0.00282 -0.00285 2.01703 A17 2.18078 -0.00025 0.00015 -0.00250 -0.00236 2.17842 A18 2.08243 0.00075 -0.00013 0.00533 0.00519 2.08762 A19 2.12609 0.00022 0.00004 0.00118 0.00120 2.12729 A20 2.12768 -0.00028 0.00001 -0.00193 -0.00194 2.12575 A21 2.02941 0.00006 -0.00004 0.00073 0.00067 2.03008 A22 2.12314 0.00057 -0.00007 0.00413 0.00399 2.12713 A23 2.13512 -0.00127 0.00038 -0.00973 -0.00942 2.12570 A24 2.02492 0.00070 -0.00031 0.00556 0.00518 2.03010 D1 1.08077 0.00006 -0.00028 0.01471 0.01444 1.09521 D2 3.12238 0.00017 -0.00016 0.01644 0.01628 3.13866 D3 -1.03362 0.00016 -0.00012 0.01611 0.01598 -1.01763 D4 3.12813 -0.00013 -0.00020 0.01203 0.01183 3.13997 D5 -1.11344 -0.00002 -0.00009 0.01376 0.01367 -1.09977 D6 1.01375 -0.00003 -0.00004 0.01343 0.01338 1.02712 D7 -1.04292 -0.00003 -0.00021 0.01312 0.01292 -1.03001 D8 0.99869 0.00008 -0.00010 0.01485 0.01475 1.01344 D9 3.12587 0.00008 -0.00006 0.01452 0.01446 3.14034 D10 3.03128 0.00011 -0.00587 -0.00841 -0.01429 3.01699 D11 -0.13948 0.00039 -0.00724 0.01160 0.00439 -0.13509 D12 0.96987 -0.00041 -0.00608 -0.01400 -0.02011 0.94976 D13 -2.20089 -0.00013 -0.00745 0.00601 -0.00144 -2.20232 D14 -1.13115 -0.00004 -0.00592 -0.00984 -0.01577 -1.14693 D15 1.98127 0.00025 -0.00729 0.01017 0.00290 1.98417 D16 1.06098 0.00011 0.01406 0.05272 0.06679 1.12777 D17 -2.06564 0.00004 0.01547 0.05209 0.06756 -1.99807 D18 -1.04023 0.00040 0.01432 0.05719 0.07153 -0.96870 D19 2.11634 0.00033 0.01573 0.05656 0.07230 2.18864 D20 -3.09699 -0.00011 0.01417 0.04990 0.06406 -3.03293 D21 0.05957 -0.00018 0.01557 0.04927 0.06484 0.12441 D22 -3.11907 -0.00026 0.00147 -0.01689 -0.01541 -3.13448 D23 0.02446 -0.00009 0.00126 -0.00550 -0.00422 0.02024 D24 -0.00787 0.00006 0.00004 0.00405 0.00408 -0.00379 D25 3.13567 0.00022 -0.00016 0.01545 0.01527 -3.13225 D26 -3.13840 -0.00047 -0.00141 -0.00808 -0.00949 3.13530 D27 0.00055 -0.00049 -0.00088 -0.03105 -0.03192 -0.03138 D28 0.01866 -0.00053 0.00004 -0.00866 -0.00861 0.01005 D29 -3.12557 -0.00055 0.00058 -0.03163 -0.03105 3.12656 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.143366 0.001800 NO RMS Displacement 0.032779 0.001200 NO Predicted change in Energy=-1.212317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032810 -0.089211 0.023538 2 1 0 0.322044 0.038430 1.061339 3 1 0 0.915308 -0.396363 -0.529118 4 6 0 -1.027412 -1.216553 -0.081465 5 1 0 -1.908855 -0.908815 0.473049 6 1 0 -1.319714 -1.343194 -1.118499 7 6 0 -0.495417 1.212222 -0.529099 8 1 0 -0.696630 1.218330 -1.586866 9 6 0 -0.503860 -2.519817 0.467920 10 1 0 -0.284758 -2.525112 1.521673 11 6 0 -0.725913 2.294240 0.183640 12 1 0 -1.108821 3.193937 -0.259165 13 1 0 -0.529755 2.329109 1.239335 14 6 0 -0.291630 -3.604008 -0.245337 15 1 0 0.088383 -4.506529 0.194471 16 1 0 -0.510504 -3.641901 -1.295971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084886 0.000000 3 H 1.085621 1.752301 0.000000 4 C 1.551128 2.168413 2.155752 0.000000 5 H 2.154965 2.494046 3.040204 1.085877 0.000000 6 H 2.169342 3.058750 2.497836 1.084859 1.751798 7 C 1.509357 2.139047 2.139554 2.526329 2.738778 8 H 2.198897 3.072922 2.514838 2.881719 3.199607 9 C 2.528505 2.752979 2.741748 1.508121 2.137607 10 H 2.877303 2.674297 3.190216 2.198616 2.519865 11 C 2.506418 2.637659 3.231250 3.533674 3.426759 12 H 3.487449 3.707874 4.130403 4.414819 4.243674 13 H 2.764581 2.450398 3.555816 3.816266 3.601841 14 C 3.539965 3.918080 3.438927 2.503631 3.224214 15 H 4.420973 4.632786 4.254509 3.484980 4.124331 16 H 3.828564 4.449144 3.626917 2.761256 3.543243 6 7 8 9 10 6 H 0.000000 7 C 2.749002 0.000000 8 H 2.677500 1.076752 0.000000 9 C 2.137004 3.862931 4.270018 0.000000 10 H 3.072226 4.268221 4.883238 1.076303 0.000000 11 C 3.908849 1.316013 2.071987 4.827554 5.021066 12 H 4.622607 2.091967 2.415722 5.791513 6.046320 13 H 4.435000 2.091883 3.041231 4.909973 4.868593 14 C 2.632611 4.828883 5.021819 1.315008 2.070359 15 H 3.703149 5.793831 6.046769 2.091064 2.413858 16 H 2.443433 4.914349 4.872485 2.090557 3.039292 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074330 1.824486 0.000000 14 C 5.929751 6.846900 6.120688 0.000000 15 H 6.849354 7.806168 6.942606 1.073492 0.000000 16 H 6.121554 6.939858 6.486995 1.073860 1.824189 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 -0.542966 -0.161249 0.535934 2 1 0 -0.648433 -1.236659 0.632624 3 1 0 -0.207636 0.224417 1.493738 4 6 0 0.541272 0.157167 -0.526628 5 1 0 0.205418 -0.230529 -1.483719 6 1 0 0.645629 1.232372 -0.626438 7 6 0 -1.869607 0.456548 0.166464 8 1 0 -1.894578 1.533009 0.164746 9 6 0 1.869528 -0.456540 -0.161215 10 1 0 1.894338 -1.532370 -0.141156 11 6 0 -2.952230 -0.220212 -0.152617 12 1 0 -3.870677 0.269859 -0.414217 13 1 0 -2.968420 -1.294419 -0.153999 14 6 0 2.953608 0.224137 0.139945 15 1 0 3.874733 -0.262405 0.399154 16 1 0 2.971992 1.297614 0.117972 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8735122 1.3658913 1.3489312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1814347893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692506721 A.U. after 12 cycles Convg = 0.9740D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190249 0.000586210 0.000184492 2 1 -0.000121349 0.000040913 -0.000033540 3 1 -0.000089951 0.000136433 -0.000043640 4 6 -0.001173550 -0.000372278 -0.000045104 5 1 0.000159798 -0.000011823 -0.000055892 6 1 0.000188346 0.000121814 -0.000043144 7 6 0.000880750 0.000032838 -0.000333615 8 1 -0.000400072 -0.000144041 -0.000071656 9 6 0.000153059 0.000834488 0.000645169 10 1 0.000327951 0.000258859 0.000445711 11 6 0.000644205 0.000166097 -0.000068537 12 1 -0.000338236 -0.000143210 0.000046538 13 1 -0.000225964 -0.000028677 0.000318625 14 6 -0.001302965 -0.001810358 -0.000012110 15 1 0.000476613 0.000213506 -0.000157187 16 1 0.000631115 0.000119229 -0.000776110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810358 RMS 0.000493024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001699539 RMS 0.000326060 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 6.51D-01 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00237 0.00254 0.01320 0.02412 Eigenvalues --- 0.02668 0.02694 0.02954 0.04085 0.04103 Eigenvalues --- 0.04807 0.05333 0.05373 0.08999 0.09101 Eigenvalues --- 0.12601 0.12611 0.13112 0.15514 0.15918 Eigenvalues --- 0.15999 0.16005 0.16702 0.21255 0.21645 Eigenvalues --- 0.22175 0.22416 0.28083 0.28447 0.29206 Eigenvalues --- 0.34971 0.36816 0.37105 0.37226 0.37230 Eigenvalues --- 0.37233 0.37304 0.37647 0.42782 0.54387 Eigenvalues --- 0.55475 0.572011000.000001000.000001000.00000 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=-3.92993818D-05. Quartic linear search produced a step of -0.24372. Iteration 1 RMS(Cart)= 0.00744139 RMS(Int)= 0.00004364 Iteration 2 RMS(Cart)= 0.00005287 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05014 -0.00006 0.00005 -0.00024 -0.00019 2.04995 R2 2.05153 -0.00009 0.00042 -0.00072 -0.00030 2.05122 R3 2.93121 0.00084 -0.00071 0.00288 0.00217 2.93338 R4 2.85227 -0.00026 -0.00030 0.00016 -0.00014 2.85213 R5 2.05201 -0.00016 0.00029 -0.00079 -0.00050 2.05151 R6 2.05009 -0.00002 0.00026 -0.00039 -0.00012 2.04996 R7 2.84994 0.00048 0.00063 0.00158 0.00221 2.85215 R8 2.03477 0.00014 0.00130 -0.00100 0.00029 2.03506 R9 2.48690 0.00014 0.00006 0.00030 0.00037 2.48727 R10 2.03392 0.00050 0.00279 -0.00190 0.00089 2.03481 R11 2.48500 0.00170 0.00100 0.00174 0.00274 2.48775 R12 2.02840 -0.00002 0.00016 -0.00024 -0.00008 2.02832 R13 2.03019 0.00027 0.00141 -0.00088 0.00053 2.03072 R14 2.02861 -0.00008 0.00024 -0.00039 -0.00015 2.02846 R15 2.02930 0.00063 0.00068 0.00094 0.00162 2.03092 A1 1.87920 0.00010 -0.00006 0.00063 0.00057 1.87978 A2 1.90974 -0.00008 0.00027 -0.00078 -0.00052 1.90923 A3 1.91995 -0.00014 -0.00098 0.00100 0.00002 1.91997 A4 1.89182 -0.00007 0.00097 -0.00174 -0.00077 1.89105 A5 1.91989 -0.00020 -0.00125 0.00099 -0.00025 1.91964 A6 1.94193 0.00038 0.00104 -0.00011 0.00093 1.94286 A7 1.89051 0.00006 0.00068 -0.00084 -0.00016 1.89034 A8 1.91104 -0.00011 0.00032 -0.00263 -0.00231 1.90873 A9 1.94563 -0.00023 0.00111 -0.00288 -0.00177 1.94386 A10 1.87813 0.00004 -0.00084 0.00215 0.00131 1.87944 A11 1.91843 0.00008 -0.00061 0.00245 0.00183 1.92027 A12 1.91865 0.00015 -0.00070 0.00188 0.00118 1.91983 A13 2.01526 0.00014 -0.00087 0.00194 0.00107 2.01633 A14 2.17965 -0.00033 0.00031 -0.00186 -0.00155 2.17810 A15 2.08822 0.00019 0.00049 -0.00013 0.00036 2.08858 A16 2.01703 -0.00018 0.00069 -0.00101 -0.00031 2.01672 A17 2.17842 0.00000 0.00057 -0.00038 0.00019 2.17862 A18 2.08762 0.00018 -0.00127 0.00133 0.00007 2.08769 A19 2.12729 -0.00007 -0.00029 0.00035 0.00005 2.12734 A20 2.12575 0.00009 0.00047 -0.00012 0.00034 2.12608 A21 2.03008 -0.00002 -0.00016 -0.00014 -0.00032 2.02976 A22 2.12713 -0.00003 -0.00097 0.00136 0.00033 2.12746 A23 2.12570 0.00014 0.00230 -0.00154 0.00070 2.12641 A24 2.03010 -0.00009 -0.00126 0.00053 -0.00078 2.02932 D1 1.09521 -0.00001 -0.00352 0.00641 0.00289 1.09810 D2 3.13866 0.00001 -0.00397 0.00705 0.00308 -3.14145 D3 -1.01763 -0.00002 -0.00390 0.00572 0.00182 -1.01581 D4 3.13997 0.00003 -0.00288 0.00574 0.00285 -3.14037 D5 -1.09977 0.00005 -0.00333 0.00638 0.00305 -1.09672 D6 1.02712 0.00002 -0.00326 0.00505 0.00179 1.02891 D7 -1.03001 -0.00003 -0.00315 0.00576 0.00261 -1.02740 D8 1.01344 -0.00001 -0.00360 0.00640 0.00280 1.01625 D9 3.14034 -0.00004 -0.00352 0.00507 0.00154 -3.14130 D10 3.01699 0.00014 0.00348 0.01551 0.01900 3.03599 D11 -0.13509 -0.00012 -0.00107 0.01024 0.00917 -0.12592 D12 0.94976 0.00022 0.00490 0.01353 0.01844 0.96820 D13 -2.20232 -0.00004 0.00035 0.00826 0.00861 -2.19371 D14 -1.14693 0.00019 0.00384 0.01513 0.01897 -1.12796 D15 1.98417 -0.00007 -0.00071 0.00986 0.00914 1.99332 D16 1.12777 -0.00001 -0.01628 0.01207 -0.00420 1.12357 D17 -1.99807 0.00010 -0.01647 0.01607 -0.00040 -1.99847 D18 -0.96870 0.00000 -0.01743 0.01337 -0.00407 -0.97276 D19 2.18864 0.00011 -0.01762 0.01736 -0.00026 2.18838 D20 -3.03293 -0.00019 -0.01561 0.00811 -0.00750 -3.04044 D21 0.12441 -0.00008 -0.01580 0.01210 -0.00370 0.12071 D22 -3.13448 0.00045 0.00376 0.00725 0.01100 -3.12348 D23 0.02024 -0.00010 0.00103 -0.00125 -0.00022 0.02002 D24 -0.00379 0.00018 -0.00099 0.00179 0.00080 -0.00299 D25 -3.13225 -0.00038 -0.00372 -0.00671 -0.01043 3.14051 D26 3.13530 -0.00053 0.00231 -0.01456 -0.01225 3.12305 D27 -0.03138 0.00061 0.00778 0.00259 0.01037 -0.02101 D28 0.01005 -0.00041 0.00210 -0.01039 -0.00830 0.00175 D29 3.12656 0.00073 0.00757 0.00675 0.01432 3.14088 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.029066 0.001800 NO RMS Displacement 0.007446 0.001200 NO Predicted change in Energy=-2.891386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029439 -0.089608 0.023744 2 1 0 0.316257 0.036775 1.062263 3 1 0 0.912427 -0.397434 -0.527439 4 6 0 -1.031822 -1.217270 -0.084254 5 1 0 -1.915051 -0.908204 0.466147 6 1 0 -1.318192 -1.343362 -1.122940 7 6 0 -0.495756 1.212887 -0.529079 8 1 0 -0.712011 1.215685 -1.584045 9 6 0 -0.508078 -2.520340 0.468609 10 1 0 -0.288217 -2.522642 1.522695 11 6 0 -0.716771 2.296820 0.184113 12 1 0 -1.107239 3.194851 -0.255353 13 1 0 -0.514444 2.331967 1.238919 14 6 0 -0.292711 -3.606586 -0.243254 15 1 0 0.097382 -4.504748 0.196458 16 1 0 -0.499937 -3.644026 -1.297140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084785 0.000000 3 H 1.085461 1.752458 0.000000 4 C 1.552276 2.168973 2.156072 0.000000 5 H 2.155658 2.495410 3.040186 1.085613 0.000000 6 H 2.168616 3.057992 2.495008 1.084794 1.752370 7 C 1.509283 2.138918 2.139186 2.528022 2.739324 8 H 2.199664 3.074103 2.521382 2.875921 3.187710 9 C 2.528891 2.751507 2.741656 1.509290 2.139757 10 H 2.875312 2.669832 3.187649 2.199825 2.523746 11 C 2.505512 2.635545 3.227940 3.538376 3.433307 12 H 3.486776 3.706197 4.130084 4.416081 4.243605 13 H 2.763420 2.447279 3.550438 3.823029 3.613528 14 C 3.541779 3.917818 3.439735 2.506072 3.227461 15 H 4.419040 4.628495 4.249513 3.487322 4.130103 16 H 3.828689 4.447612 3.623199 2.764624 3.549148 6 7 8 9 10 6 H 0.000000 7 C 2.750179 0.000000 8 H 2.669980 1.076907 0.000000 9 C 2.138829 3.864261 4.267653 0.000000 10 H 3.074238 4.266969 4.879193 1.076774 0.000000 11 C 3.914208 1.316208 2.072502 4.830065 5.020227 12 H 4.625213 2.092133 2.416346 5.791936 6.043342 13 H 4.442121 2.092488 3.042080 4.913075 4.868156 14 C 2.635837 4.832209 5.022731 1.316459 2.072084 15 H 3.706619 5.793925 6.045549 2.092493 2.415851 16 H 2.448049 4.917270 4.872790 2.092990 3.042006 11 12 13 14 15 11 C 0.000000 12 H 1.073338 0.000000 13 H 1.074610 1.824507 0.000000 14 C 5.934027 6.850047 6.124738 0.000000 15 H 6.850134 7.806349 6.942747 1.073413 0.000000 16 H 6.126564 6.944378 6.491865 1.074718 1.824409 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 -0.543315 -0.165300 0.531136 2 1 0 -0.647948 -1.241696 0.615895 3 1 0 -0.208076 0.210478 1.492713 4 6 0 0.542227 0.165156 -0.528088 5 1 0 0.205731 -0.209830 -1.489707 6 1 0 0.646584 1.241625 -0.612366 7 6 0 -1.870420 0.455557 0.168832 8 1 0 -1.892372 1.532212 0.160973 9 6 0 1.869852 -0.455451 -0.167236 10 1 0 1.891437 -1.531946 -0.155653 11 6 0 -2.954454 -0.220473 -0.147800 12 1 0 -3.871132 0.270268 -0.414125 13 1 0 -2.970945 -1.294948 -0.152235 14 6 0 2.955997 0.220406 0.143521 15 1 0 3.872795 -0.270502 0.409426 16 1 0 2.974605 1.294963 0.142894 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8741680 1.3645023 1.3474354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0981828449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895564. SCF Done: E(RHF) = -231.692533370 A.U. after 10 cycles Convg = 0.4347D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223181 0.000259295 0.000011255 2 1 -0.000020665 0.000109965 -0.000024580 3 1 0.000054414 0.000011828 -0.000030333 4 6 -0.000316262 -0.000257364 -0.000053441 5 1 0.000031730 -0.000127139 0.000039635 6 1 0.000000304 -0.000136358 0.000024996 7 6 -0.000052645 -0.000062399 0.000192385 8 1 0.000052163 -0.000042297 -0.000020267 9 6 0.000109056 -0.000240071 -0.000364186 10 1 0.000001794 0.000137775 0.000121855 11 6 -0.000038899 -0.000118179 0.000018272 12 1 0.000043776 0.000022326 -0.000058826 13 1 0.000054272 0.000013340 0.000030876 14 6 -0.000061179 0.000330313 -0.000007009 15 1 -0.000101754 0.000036657 0.000088826 16 1 0.000020715 0.000062309 0.000030541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364186 RMS 0.000128247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438233 RMS 0.000104624 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Trust test= 9.22D-01 RLast= 4.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00238 0.00240 0.01331 0.02512 Eigenvalues --- 0.02676 0.02744 0.02990 0.04078 0.04114 Eigenvalues --- 0.04988 0.05330 0.05388 0.08999 0.09277 Eigenvalues --- 0.12516 0.12620 0.13024 0.15566 0.15934 Eigenvalues --- 0.15997 0.16011 0.16673 0.21122 0.21393 Eigenvalues --- 0.22152 0.22467 0.27339 0.28518 0.29811 Eigenvalues --- 0.34999 0.36830 0.37123 0.37225 0.37230 Eigenvalues --- 0.37236 0.37336 0.37605 0.42854 0.54461 Eigenvalues --- 0.55470 0.590221000.000001000.000001000.00000 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=-4.11343860D-06. Quartic linear search produced a step of -0.07030. Iteration 1 RMS(Cart)= 0.00338482 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 -0.00002 0.00001 -0.00005 -0.00004 2.04991 R2 2.05122 0.00006 0.00002 0.00011 0.00013 2.05136 R3 2.93338 0.00036 -0.00015 0.00149 0.00133 2.93471 R4 2.85213 -0.00024 0.00001 -0.00081 -0.00080 2.85133 R5 2.05151 -0.00004 0.00004 -0.00016 -0.00013 2.05138 R6 2.04996 -0.00001 0.00001 -0.00004 -0.00003 2.04993 R7 2.85215 -0.00034 -0.00016 -0.00072 -0.00087 2.85127 R8 2.03506 0.00001 -0.00002 0.00007 0.00005 2.03511 R9 2.48727 -0.00008 -0.00003 -0.00013 -0.00015 2.48712 R10 2.03481 0.00012 -0.00006 0.00038 0.00032 2.03512 R11 2.48775 -0.00044 -0.00019 -0.00050 -0.00070 2.48705 R12 2.02832 0.00003 0.00001 0.00005 0.00006 2.02837 R13 2.03072 0.00004 -0.00004 0.00014 0.00011 2.03082 R14 2.02846 -0.00003 0.00001 -0.00012 -0.00011 2.02834 R15 2.03092 -0.00004 -0.00011 0.00007 -0.00004 2.03088 A1 1.87978 0.00001 -0.00004 0.00019 0.00015 1.87992 A2 1.90923 0.00007 0.00004 0.00051 0.00055 1.90977 A3 1.91997 -0.00009 0.00000 -0.00085 -0.00085 1.91912 A4 1.89105 -0.00001 0.00005 0.00007 0.00012 1.89117 A5 1.91964 -0.00001 0.00002 -0.00023 -0.00021 1.91943 A6 1.94286 0.00003 -0.00007 0.00032 0.00026 1.94312 A7 1.89034 0.00010 0.00001 0.00074 0.00075 1.89110 A8 1.90873 0.00012 0.00016 0.00065 0.00081 1.90954 A9 1.94386 -0.00011 0.00012 -0.00080 -0.00067 1.94319 A10 1.87944 0.00000 -0.00009 0.00062 0.00053 1.87997 A11 1.92027 -0.00004 -0.00013 -0.00056 -0.00069 1.91957 A12 1.91983 -0.00005 -0.00008 -0.00058 -0.00066 1.91917 A13 2.01633 -0.00006 -0.00008 -0.00032 -0.00039 2.01594 A14 2.17810 0.00001 0.00011 -0.00011 0.00000 2.17810 A15 2.08858 0.00005 -0.00002 0.00045 0.00043 2.08901 A16 2.01672 -0.00008 0.00002 -0.00093 -0.00091 2.01580 A17 2.17862 -0.00011 -0.00001 -0.00062 -0.00064 2.17798 A18 2.08769 0.00020 0.00000 0.00157 0.00157 2.08926 A19 2.12734 -0.00005 0.00000 -0.00051 -0.00051 2.12683 A20 2.12608 0.00002 -0.00002 0.00027 0.00025 2.12633 A21 2.02976 0.00003 0.00002 0.00023 0.00025 2.03002 A22 2.12746 -0.00009 -0.00002 -0.00056 -0.00058 2.12689 A23 2.12641 -0.00001 -0.00005 -0.00010 -0.00014 2.12626 A24 2.02932 0.00010 0.00005 0.00066 0.00072 2.03003 D1 1.09810 -0.00010 -0.00020 -0.00183 -0.00203 1.09607 D2 -3.14145 0.00002 -0.00022 -0.00031 -0.00052 3.14122 D3 -1.01581 -0.00003 -0.00013 -0.00112 -0.00125 -1.01706 D4 -3.14037 -0.00005 -0.00020 -0.00128 -0.00148 3.14134 D5 -1.09672 0.00007 -0.00021 0.00024 0.00003 -1.09670 D6 1.02891 0.00001 -0.00013 -0.00057 -0.00070 1.02821 D7 -1.02740 -0.00005 -0.00018 -0.00131 -0.00150 -1.02889 D8 1.01625 0.00007 -0.00020 0.00021 0.00001 1.01625 D9 -3.14130 0.00002 -0.00011 -0.00061 -0.00071 3.14117 D10 3.03599 -0.00004 -0.00134 0.00600 0.00466 3.04065 D11 -0.12592 0.00000 -0.00064 0.00752 0.00688 -0.11905 D12 0.96820 0.00001 -0.00130 0.00643 0.00513 0.97333 D13 -2.19371 0.00006 -0.00061 0.00795 0.00734 -2.18637 D14 -1.12796 0.00000 -0.00133 0.00628 0.00495 -1.12301 D15 1.99332 0.00005 -0.00064 0.00780 0.00716 2.00048 D16 1.12357 0.00001 0.00030 -0.00114 -0.00085 1.12272 D17 -1.99847 -0.00003 0.00003 -0.00212 -0.00209 -2.00057 D18 -0.97276 -0.00001 0.00029 -0.00118 -0.00090 -0.97366 D19 2.18838 -0.00005 0.00002 -0.00216 -0.00215 2.18624 D20 -3.04044 0.00005 0.00053 -0.00125 -0.00072 -3.04116 D21 0.12071 0.00002 0.00026 -0.00223 -0.00197 0.11875 D22 -3.12348 -0.00007 -0.00077 -0.00176 -0.00254 -3.12601 D23 0.02002 0.00002 0.00002 -0.00034 -0.00032 0.01969 D24 -0.00299 -0.00003 -0.00006 -0.00019 -0.00025 -0.00323 D25 3.14051 0.00007 0.00073 0.00123 0.00196 -3.14071 D26 3.12305 0.00010 0.00086 0.00210 0.00296 3.12602 D27 -0.02101 0.00004 -0.00073 0.00340 0.00268 -0.01833 D28 0.00175 0.00007 0.00058 0.00111 0.00169 0.00345 D29 3.14088 0.00001 -0.00101 0.00241 0.00141 -3.14090 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.012675 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-2.212729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027206 -0.089372 0.025300 2 1 0 0.312061 0.038009 1.064217 3 1 0 0.911642 -0.395855 -0.524444 4 6 0 -1.032884 -1.218908 -0.084740 5 1 0 -1.917198 -0.912461 0.465250 6 1 0 -1.317865 -1.345848 -1.123690 7 6 0 -0.498254 1.212339 -0.527962 8 1 0 -0.717032 1.213350 -1.582440 9 6 0 -0.507315 -2.520784 0.467945 10 1 0 -0.288006 -2.521915 1.522319 11 6 0 -0.714423 2.298138 0.183727 12 1 0 -1.103309 3.196292 -0.256963 13 1 0 -0.507736 2.335486 1.237669 14 6 0 -0.291534 -3.606290 -0.244240 15 1 0 0.097442 -4.504667 0.195878 16 1 0 -0.497520 -3.642748 -1.298381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.085531 1.752592 0.000000 4 C 1.552981 2.169982 2.156835 0.000000 5 H 2.156788 2.496347 3.041169 1.085546 0.000000 6 H 2.169822 3.059192 2.496454 1.084779 1.752642 7 C 1.508860 2.137918 2.138715 2.528485 2.741285 8 H 2.199046 3.073313 2.522196 2.873804 3.186299 9 C 2.528519 2.752151 2.741094 1.508828 2.138803 10 H 2.873619 2.668922 3.185675 2.198934 2.522301 11 C 2.505058 2.633841 3.225398 3.541625 3.440038 12 H 3.486162 3.704530 4.127358 4.419119 4.250395 13 H 2.763321 2.445518 3.546816 3.828612 3.623862 14 C 3.541604 3.918839 3.439919 2.504922 3.225349 15 H 4.419147 4.629900 4.250191 3.486057 4.127382 16 H 3.828047 4.448063 3.623124 2.763066 3.546878 6 7 8 9 10 6 H 0.000000 7 C 2.751540 0.000000 8 H 2.668510 1.076935 0.000000 9 C 2.137936 3.863692 4.265186 0.000000 10 H 3.073290 4.265267 4.876043 1.076941 0.000000 11 C 3.918177 1.316127 2.072708 4.831737 5.020614 12 H 4.629069 2.091794 2.416227 5.793587 6.043877 13 H 4.447982 2.092607 3.042369 4.916893 4.870693 14 C 2.633703 4.831399 5.020036 1.316090 2.072827 15 H 3.704389 5.793354 6.043302 2.091780 2.416469 16 H 2.445247 4.915833 4.869349 2.092560 3.042452 11 12 13 14 15 11 C 0.000000 12 H 1.073369 0.000000 13 H 1.074666 1.824724 0.000000 14 C 5.935003 6.850858 6.127602 0.000000 15 H 6.851090 7.807153 6.945450 1.073353 0.000000 16 H 6.126811 6.944350 6.493915 1.074697 1.824745 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 0.543754 -0.169332 -0.527836 2 1 0 0.649748 -1.246190 -0.604386 3 1 0 0.209704 0.199054 -1.492761 4 6 0 -0.543796 0.168766 0.527946 5 1 0 -0.209788 -0.199885 1.492801 6 1 0 -0.649344 1.245673 0.604597 7 6 0 1.869913 0.454473 -0.168914 8 1 0 1.889878 1.531215 -0.164666 9 6 0 -1.870118 -0.454494 0.168809 10 1 0 -1.890221 -1.531236 0.164023 11 6 0 2.955822 -0.218937 0.146541 12 1 0 3.872436 0.274473 0.408236 13 1 0 2.974650 -1.293421 0.152686 14 6 0 -2.955714 0.219475 -0.146376 15 1 0 -3.872549 -0.273388 -0.408266 16 1 0 -2.973676 1.293999 -0.153279 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8962275 1.3642491 1.3470427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1048473065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535114 A.U. after 13 cycles Convg = 0.3775D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058039 0.000040640 -0.000017422 2 1 -0.000021399 -0.000044581 0.000005782 3 1 -0.000006471 -0.000034994 -0.000015537 4 6 0.000081428 0.000016495 -0.000008351 5 1 0.000012608 0.000015363 0.000008775 6 1 0.000009595 0.000029461 0.000008931 7 6 0.000028137 -0.000020784 0.000024050 8 1 -0.000020824 0.000016105 0.000010427 9 6 -0.000049540 0.000078860 0.000005578 10 1 -0.000015058 -0.000056883 -0.000009336 11 6 0.000032695 0.000068348 -0.000044657 12 1 -0.000016238 0.000013401 0.000015359 13 1 -0.000028658 -0.000017184 -0.000008280 14 6 0.000074709 -0.000068958 -0.000011545 15 1 0.000014107 -0.000024644 -0.000009155 16 1 -0.000037053 -0.000010644 0.000045383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081428 RMS 0.000034508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090864 RMS 0.000031682 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Trust test= 7.88D-01 RLast= 1.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00227 0.00239 0.01338 0.02481 Eigenvalues --- 0.02678 0.02814 0.03148 0.04081 0.04146 Eigenvalues --- 0.05026 0.05301 0.05381 0.09045 0.09374 Eigenvalues --- 0.12573 0.12614 0.13824 0.15599 0.15934 Eigenvalues --- 0.15998 0.16019 0.16638 0.21268 0.21648 Eigenvalues --- 0.22417 0.22719 0.27161 0.28518 0.31336 Eigenvalues --- 0.34995 0.36832 0.37124 0.37212 0.37230 Eigenvalues --- 0.37241 0.37325 0.37865 0.42881 0.54594 Eigenvalues --- 0.55473 0.596651000.000001000.000001000.00000 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=-2.22569004D-07. Quartic linear search produced a step of -0.17433. Iteration 1 RMS(Cart)= 0.00071094 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04989 R2 2.05136 0.00001 -0.00002 0.00006 0.00004 2.05139 R3 2.93471 -0.00005 -0.00023 0.00014 -0.00009 2.93462 R4 2.85133 0.00005 0.00014 -0.00003 0.00011 2.85144 R5 2.05138 0.00000 0.00002 -0.00003 -0.00001 2.05138 R6 2.04993 -0.00001 0.00000 -0.00004 -0.00003 2.04990 R7 2.85127 0.00007 0.00015 0.00000 0.00015 2.85142 R8 2.03511 -0.00001 -0.00001 -0.00003 -0.00004 2.03507 R9 2.48712 0.00003 0.00003 0.00002 0.00005 2.48717 R10 2.03512 -0.00001 -0.00006 0.00005 -0.00001 2.03511 R11 2.48705 0.00008 0.00012 -0.00003 0.00009 2.48714 R12 2.02837 0.00001 -0.00001 0.00004 0.00003 2.02840 R13 2.03082 -0.00001 -0.00002 -0.00003 -0.00005 2.03078 R14 2.02834 0.00002 0.00002 0.00002 0.00004 2.02839 R15 2.03088 -0.00004 0.00001 -0.00009 -0.00009 2.03080 A1 1.87992 0.00002 -0.00003 0.00011 0.00008 1.88001 A2 1.90977 -0.00005 -0.00010 -0.00018 -0.00028 1.90950 A3 1.91912 0.00001 0.00015 0.00001 0.00016 1.91928 A4 1.89117 -0.00004 -0.00002 -0.00025 -0.00027 1.89090 A5 1.91943 0.00000 0.00004 0.00001 0.00005 1.91948 A6 1.94312 0.00006 -0.00005 0.00029 0.00025 1.94337 A7 1.89110 -0.00003 -0.00013 -0.00007 -0.00020 1.89090 A8 1.90954 -0.00003 -0.00014 0.00010 -0.00004 1.90950 A9 1.94319 0.00006 0.00012 0.00011 0.00023 1.94341 A10 1.87997 0.00001 -0.00009 0.00013 0.00004 1.88000 A11 1.91957 -0.00001 0.00012 -0.00029 -0.00017 1.91940 A12 1.91917 0.00001 0.00012 0.00002 0.00014 1.91931 A13 2.01594 -0.00001 0.00007 -0.00005 0.00001 2.01595 A14 2.17810 0.00006 0.00000 0.00020 0.00020 2.17830 A15 2.08901 -0.00005 -0.00007 -0.00015 -0.00022 2.08879 A16 2.01580 0.00001 0.00016 -0.00003 0.00013 2.01594 A17 2.17798 0.00008 0.00011 0.00019 0.00030 2.17828 A18 2.08926 -0.00009 -0.00027 -0.00016 -0.00043 2.08883 A19 2.12683 0.00003 0.00009 0.00009 0.00018 2.12701 A20 2.12633 -0.00002 -0.00004 -0.00009 -0.00013 2.12620 A21 2.03002 -0.00001 -0.00004 0.00000 -0.00004 2.02997 A22 2.12689 0.00003 0.00010 0.00003 0.00013 2.12701 A23 2.12626 -0.00002 0.00002 -0.00012 -0.00009 2.12617 A24 2.03003 -0.00001 -0.00012 0.00009 -0.00004 2.02999 D1 1.09607 0.00002 0.00035 0.00002 0.00037 1.09644 D2 3.14122 0.00000 0.00009 0.00019 0.00028 3.14150 D3 -1.01706 0.00003 0.00022 0.00036 0.00057 -1.01648 D4 3.14134 -0.00001 0.00026 -0.00009 0.00016 3.14150 D5 -1.09670 -0.00003 0.00000 0.00008 0.00007 -1.09663 D6 1.02821 0.00000 0.00012 0.00024 0.00037 1.02858 D7 -1.02889 0.00000 0.00026 -0.00006 0.00020 -1.02870 D8 1.01625 -0.00002 0.00000 0.00011 0.00011 1.01636 D9 3.14117 0.00001 0.00012 0.00027 0.00040 3.14157 D10 3.04065 0.00002 -0.00081 0.00173 0.00092 3.04157 D11 -0.11905 0.00001 -0.00120 0.00194 0.00074 -0.11830 D12 0.97333 -0.00001 -0.00089 0.00158 0.00069 0.97402 D13 -2.18637 -0.00002 -0.00128 0.00179 0.00051 -2.18585 D14 -1.12301 0.00000 -0.00086 0.00170 0.00084 -1.12217 D15 2.00048 0.00000 -0.00125 0.00191 0.00066 2.00114 D16 1.12272 0.00000 0.00015 -0.00090 -0.00076 1.12196 D17 -2.00057 -0.00001 0.00037 -0.00144 -0.00108 -2.00165 D18 -0.97366 0.00001 0.00016 -0.00070 -0.00054 -0.97421 D19 2.18624 0.00000 0.00037 -0.00124 -0.00086 2.18537 D20 -3.04116 0.00000 0.00013 -0.00069 -0.00057 -3.04172 D21 0.11875 -0.00001 0.00034 -0.00123 -0.00089 0.11786 D22 -3.12601 0.00001 0.00044 -0.00001 0.00043 -3.12558 D23 0.01969 -0.00002 0.00006 -0.00073 -0.00067 0.01903 D24 -0.00323 0.00001 0.00004 0.00020 0.00025 -0.00299 D25 -3.14071 -0.00003 -0.00034 -0.00051 -0.00085 -3.14156 D26 3.12602 0.00000 -0.00052 0.00058 0.00007 3.12608 D27 -0.01833 -0.00004 -0.00047 -0.00033 -0.00080 -0.01913 D28 0.00345 -0.00001 -0.00030 0.00002 -0.00027 0.00318 D29 -3.14090 -0.00004 -0.00025 -0.00090 -0.00114 3.14115 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.926282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027193 -0.089102 0.025220 2 1 0 0.311727 0.037796 1.064275 3 1 0 0.911747 -0.395412 -0.524468 4 6 0 -1.032433 -1.218961 -0.085297 5 1 0 -1.916945 -0.912692 0.464466 6 1 0 -1.317044 -1.345797 -1.124343 7 6 0 -0.498318 1.212766 -0.527783 8 1 0 -0.717582 1.213861 -1.582139 9 6 0 -0.506972 -2.520859 0.467653 10 1 0 -0.287513 -2.521924 1.521991 11 6 0 -0.714238 2.298674 0.183866 12 1 0 -1.103531 3.196789 -0.256580 13 1 0 -0.507818 2.335788 1.237842 14 6 0 -0.291618 -3.606892 -0.243949 15 1 0 0.097242 -4.505179 0.196510 16 1 0 -0.498619 -3.644089 -1.297819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.085550 1.752655 0.000000 4 C 1.552933 2.169728 2.156603 0.000000 5 H 2.156596 2.496032 3.040898 1.085541 0.000000 6 H 2.169735 3.058966 2.496114 1.084761 1.752648 7 C 1.508918 2.138077 2.138815 2.528708 2.741282 8 H 2.199092 3.073453 2.522526 2.873723 3.185794 9 C 2.528739 2.751898 2.741275 1.508908 2.138746 10 H 2.873671 2.668476 3.185635 2.199090 2.522506 11 C 2.505267 2.634254 3.225471 3.542238 3.440655 12 H 3.486406 3.704976 4.127592 4.419642 4.250809 13 H 2.763472 2.445924 3.546880 3.829119 3.624413 14 C 3.542448 3.919085 3.440985 2.505233 3.225252 15 H 4.419953 4.630081 4.251284 3.486375 4.127313 16 H 3.829471 4.448869 3.625066 2.763406 3.546523 6 7 8 9 10 6 H 0.000000 7 C 2.751807 0.000000 8 H 2.668479 1.076914 0.000000 9 C 2.138092 3.864055 4.265458 0.000000 10 H 3.073482 4.265433 4.876133 1.076936 0.000000 11 C 3.918795 1.316154 2.072583 4.832328 5.021040 12 H 4.629653 2.091933 2.416209 5.794125 6.044243 13 H 4.448464 2.092534 3.042205 4.917338 4.871000 14 C 2.634224 4.832430 5.021140 1.316139 2.072611 15 H 3.704936 5.794324 6.044415 2.091918 2.416244 16 H 2.445825 4.917519 4.871187 2.092512 3.042227 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074641 1.824690 0.000000 14 C 5.936105 6.851965 6.128449 0.000000 15 H 6.852086 7.808166 6.946172 1.073376 0.000000 16 H 6.128484 6.946057 6.495274 1.074651 1.824704 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 0.543979 0.169868 0.527556 2 1 0 0.649530 1.246874 0.602498 3 1 0 0.210088 -0.197309 1.493017 4 6 0 -0.543917 -0.169804 -0.527294 5 1 0 -0.210069 0.197455 -1.492731 6 1 0 -0.649404 -1.246814 -0.602311 7 6 0 1.870277 -0.454142 0.169258 8 1 0 1.890313 -1.530864 0.165760 9 6 0 -1.870243 0.454144 -0.169036 10 1 0 -1.890257 1.530889 -0.165342 11 6 0 2.956303 0.218885 -0.146723 12 1 0 3.872878 -0.274694 -0.408297 13 1 0 2.974935 1.293337 -0.154389 14 6 0 -2.956372 -0.218953 0.146377 15 1 0 -3.873104 0.274550 0.407519 16 1 0 -2.975067 -1.293418 0.153450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046204 1.3638268 1.3466035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0927586196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535288 A.U. after 13 cycles Convg = 0.5442D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009798 0.000006285 -0.000011596 2 1 0.000000438 -0.000008431 0.000002065 3 1 0.000003431 0.000001918 -0.000001801 4 6 0.000016743 0.000000078 0.000009447 5 1 -0.000009669 0.000005021 0.000003006 6 1 0.000001850 0.000006057 0.000000788 7 6 -0.000002330 -0.000012439 0.000022774 8 1 0.000002432 0.000002537 -0.000015460 9 6 -0.000007199 0.000022848 0.000000546 10 1 0.000004439 -0.000002336 -0.000002877 11 6 -0.000028508 -0.000011263 -0.000008960 12 1 0.000014733 -0.000000953 -0.000002201 13 1 0.000011221 0.000004970 0.000007930 14 6 -0.000011846 -0.000014464 0.000001657 15 1 0.000005371 0.000002359 -0.000001155 16 1 0.000008692 -0.000002185 -0.000004164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028508 RMS 0.000009555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018876 RMS 0.000006420 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Trust test= 8.99D-01 RLast= 3.53D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00225 0.00239 0.01353 0.02507 Eigenvalues --- 0.02668 0.02893 0.03543 0.04078 0.04230 Eigenvalues --- 0.05038 0.05302 0.05380 0.08992 0.09298 Eigenvalues --- 0.12572 0.12656 0.13396 0.15637 0.15943 Eigenvalues --- 0.16000 0.16025 0.16726 0.21073 0.21669 Eigenvalues --- 0.21839 0.22652 0.27309 0.28579 0.31430 Eigenvalues --- 0.35069 0.36860 0.37078 0.37204 0.37227 Eigenvalues --- 0.37240 0.37393 0.37931 0.43088 0.54695 Eigenvalues --- 0.55471 0.592521000.000001000.000001000.00000 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=-2.95976351D-08. Quartic linear search produced a step of -0.09171. Iteration 1 RMS(Cart)= 0.00026431 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00000 0.00000 0.00000 0.00000 2.04990 R2 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R3 2.93462 -0.00002 0.00001 -0.00007 -0.00006 2.93456 R4 2.85144 -0.00002 -0.00001 -0.00003 -0.00004 2.85140 R5 2.05138 0.00001 0.00000 0.00002 0.00002 2.05140 R6 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.85142 -0.00001 -0.00001 0.00000 -0.00001 2.85141 R8 2.03507 0.00001 0.00000 0.00004 0.00004 2.03512 R9 2.48717 -0.00001 0.00000 0.00000 -0.00001 2.48716 R10 2.03511 0.00000 0.00000 0.00001 0.00001 2.03513 R11 2.48714 0.00001 -0.00001 0.00006 0.00005 2.48719 R12 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R13 2.03078 0.00001 0.00000 0.00003 0.00004 2.03081 R14 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03080 0.00000 0.00001 0.00000 0.00001 2.03081 A1 1.88001 0.00000 -0.00001 0.00001 0.00000 1.88001 A2 1.90950 -0.00001 0.00003 -0.00010 -0.00007 1.90942 A3 1.91928 0.00001 -0.00001 0.00009 0.00008 1.91936 A4 1.89090 0.00001 0.00003 -0.00003 -0.00001 1.89089 A5 1.91948 0.00000 0.00000 0.00000 -0.00001 1.91947 A6 1.94337 -0.00001 -0.00002 0.00003 0.00000 1.94337 A7 1.89090 0.00000 0.00002 -0.00002 0.00000 1.89089 A8 1.90950 0.00000 0.00000 -0.00006 -0.00006 1.90944 A9 1.94341 -0.00001 -0.00002 0.00001 -0.00001 1.94340 A10 1.88000 0.00000 0.00000 0.00000 0.00000 1.88000 A11 1.91940 0.00000 0.00002 0.00001 0.00003 1.91943 A12 1.91931 0.00001 -0.00001 0.00006 0.00005 1.91935 A13 2.01595 0.00000 0.00000 0.00000 0.00000 2.01595 A14 2.17830 0.00000 -0.00002 0.00005 0.00003 2.17834 A15 2.08879 0.00000 0.00002 -0.00005 -0.00003 2.08876 A16 2.01594 0.00000 -0.00001 0.00003 0.00001 2.01595 A17 2.17828 0.00001 -0.00003 0.00011 0.00008 2.17837 A18 2.08883 -0.00001 0.00004 -0.00014 -0.00010 2.08873 A19 2.12701 0.00000 -0.00002 0.00001 0.00000 2.12700 A20 2.12620 0.00000 0.00001 0.00000 0.00001 2.12621 A21 2.02997 0.00000 0.00000 -0.00001 -0.00001 2.02997 A22 2.12701 0.00000 -0.00001 0.00000 -0.00001 2.12700 A23 2.12617 0.00001 0.00001 0.00005 0.00006 2.12623 A24 2.02999 0.00000 0.00000 -0.00005 -0.00004 2.02995 D1 1.09644 0.00000 -0.00003 0.00018 0.00014 1.09658 D2 3.14150 0.00000 -0.00003 0.00014 0.00011 -3.14158 D3 -1.01648 0.00000 -0.00005 0.00017 0.00012 -1.01636 D4 3.14150 0.00000 -0.00002 0.00012 0.00010 -3.14158 D5 -1.09663 0.00000 -0.00001 0.00008 0.00007 -1.09656 D6 1.02858 0.00000 -0.00003 0.00011 0.00008 1.02866 D7 -1.02870 0.00000 -0.00002 0.00011 0.00009 -1.02861 D8 1.01636 0.00000 -0.00001 0.00007 0.00006 1.01642 D9 3.14157 0.00000 -0.00004 0.00010 0.00007 -3.14155 D10 3.04157 0.00000 -0.00008 -0.00009 -0.00018 3.04140 D11 -0.11830 0.00000 -0.00007 0.00025 0.00018 -0.11813 D12 0.97402 0.00000 -0.00006 -0.00016 -0.00022 0.97380 D13 -2.18585 0.00000 -0.00005 0.00018 0.00013 -2.18573 D14 -1.12217 0.00000 -0.00008 -0.00013 -0.00021 -1.12238 D15 2.00114 0.00000 -0.00006 0.00020 0.00014 2.00129 D16 1.12196 0.00000 0.00007 0.00015 0.00022 1.12218 D17 -2.00165 0.00000 0.00010 0.00025 0.00035 -2.00129 D18 -0.97421 0.00000 0.00005 0.00017 0.00022 -0.97399 D19 2.18537 0.00000 0.00008 0.00027 0.00035 2.18572 D20 -3.04172 0.00000 0.00005 0.00012 0.00017 -3.04155 D21 0.11786 0.00000 0.00008 0.00022 0.00030 0.11816 D22 -3.12558 -0.00001 -0.00004 -0.00049 -0.00053 -3.12612 D23 0.01903 0.00001 0.00006 -0.00001 0.00005 0.01907 D24 -0.00299 -0.00001 -0.00002 -0.00014 -0.00016 -0.00315 D25 -3.14156 0.00001 0.00008 0.00034 0.00042 -3.14114 D26 3.12608 -0.00001 -0.00001 -0.00027 -0.00027 3.12581 D27 -0.01913 0.00001 0.00007 0.00001 0.00008 -0.01905 D28 0.00318 0.00000 0.00003 -0.00016 -0.00014 0.00304 D29 3.14115 0.00001 0.00010 0.00012 0.00022 3.14137 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.658150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.406 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9665 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3406 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9779 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3466 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3405 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4063 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3492 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7163 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9737 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9681 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5056 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.8075 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6787 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5047 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.8065 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6809 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8685 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8224 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3089 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8689 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8207 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3101 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8213 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0055 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2402 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0053 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8321 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.9332 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.94 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2332 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -180.0015 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2693 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.7783 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.8073 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -125.2402 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2954 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.657 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.2837 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.6858 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.8178 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 125.2127 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2778 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 6.7527 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.0828 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 1.0901 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.171 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.9981 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.1114 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -1.096 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.1819 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.9745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027193 -0.089102 0.025220 2 1 0 0.311727 0.037796 1.064275 3 1 0 0.911747 -0.395412 -0.524468 4 6 0 -1.032433 -1.218961 -0.085297 5 1 0 -1.916945 -0.912692 0.464466 6 1 0 -1.317044 -1.345797 -1.124343 7 6 0 -0.498318 1.212766 -0.527783 8 1 0 -0.717582 1.213861 -1.582139 9 6 0 -0.506972 -2.520859 0.467653 10 1 0 -0.287513 -2.521924 1.521991 11 6 0 -0.714238 2.298674 0.183866 12 1 0 -1.103531 3.196789 -0.256580 13 1 0 -0.507818 2.335788 1.237842 14 6 0 -0.291618 -3.606892 -0.243949 15 1 0 0.097242 -4.505179 0.196510 16 1 0 -0.498619 -3.644089 -1.297819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.085550 1.752655 0.000000 4 C 1.552933 2.169728 2.156603 0.000000 5 H 2.156596 2.496032 3.040898 1.085541 0.000000 6 H 2.169735 3.058966 2.496114 1.084761 1.752648 7 C 1.508918 2.138077 2.138815 2.528708 2.741282 8 H 2.199092 3.073453 2.522526 2.873723 3.185794 9 C 2.528739 2.751898 2.741275 1.508908 2.138746 10 H 2.873671 2.668476 3.185635 2.199090 2.522506 11 C 2.505267 2.634254 3.225471 3.542238 3.440655 12 H 3.486406 3.704976 4.127592 4.419642 4.250809 13 H 2.763472 2.445924 3.546880 3.829119 3.624413 14 C 3.542448 3.919085 3.440985 2.505233 3.225252 15 H 4.419953 4.630081 4.251284 3.486375 4.127313 16 H 3.829471 4.448869 3.625066 2.763406 3.546523 6 7 8 9 10 6 H 0.000000 7 C 2.751807 0.000000 8 H 2.668479 1.076914 0.000000 9 C 2.138092 3.864055 4.265458 0.000000 10 H 3.073482 4.265433 4.876133 1.076936 0.000000 11 C 3.918795 1.316154 2.072583 4.832328 5.021040 12 H 4.629653 2.091933 2.416209 5.794125 6.044243 13 H 4.448464 2.092534 3.042205 4.917338 4.871000 14 C 2.634224 4.832430 5.021140 1.316139 2.072611 15 H 3.704936 5.794324 6.044415 2.091918 2.416244 16 H 2.445825 4.917519 4.871187 2.092512 3.042227 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074641 1.824690 0.000000 14 C 5.936105 6.851965 6.128449 0.000000 15 H 6.852086 7.808166 6.946172 1.073376 0.000000 16 H 6.128484 6.946057 6.495274 1.074651 1.824704 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 0.543979 0.169868 0.527556 2 1 0 0.649530 1.246874 0.602498 3 1 0 0.210088 -0.197309 1.493017 4 6 0 -0.543917 -0.169804 -0.527294 5 1 0 -0.210069 0.197455 -1.492731 6 1 0 -0.649404 -1.246814 -0.602311 7 6 0 1.870277 -0.454142 0.169258 8 1 0 1.890313 -1.530864 0.165760 9 6 0 -1.870243 0.454144 -0.169036 10 1 0 -1.890257 1.530889 -0.165342 11 6 0 2.956303 0.218885 -0.146723 12 1 0 3.872878 -0.274694 -0.408297 13 1 0 2.974935 1.293337 -0.154389 14 6 0 -2.956372 -0.218953 0.146377 15 1 0 -3.873104 0.274550 0.407519 16 1 0 -2.975067 -1.293418 0.153450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046204 1.3638268 1.3466035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52795 -0.49669 -0.48258 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43783 0.51320 0.53017 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85537 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99995 1.01560 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10507 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21503 1.27302 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36849 1.39496 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66276 1.72139 Alpha virt. eigenvalues -- 1.76260 1.81099 1.98569 2.16362 2.22780 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462876 0.391650 0.382646 0.234624 -0.049126 -0.043493 2 H 0.391650 0.499275 -0.022576 -0.043493 -0.001045 0.002813 3 H 0.382646 -0.022576 0.500982 -0.049125 0.003367 -0.001044 4 C 0.234624 -0.043493 -0.049125 5.462888 0.382645 0.391652 5 H -0.049126 -0.001045 0.003367 0.382645 0.500988 -0.022575 6 H -0.043493 0.002813 -0.001044 0.391652 -0.022575 0.499271 7 C 0.273847 -0.049635 -0.045502 -0.082157 0.000962 -0.000105 8 H -0.040147 0.002211 -0.000553 -0.000138 0.000209 0.001403 9 C -0.082147 -0.000105 0.000961 0.273839 -0.045513 -0.049634 10 H -0.000139 0.001403 0.000209 -0.040148 -0.000552 0.002211 11 C -0.080092 0.001784 0.000951 0.000760 0.000918 0.000182 12 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 13 H -0.001950 0.002263 0.000058 0.000056 0.000062 0.000003 14 C 0.000763 0.000182 0.000917 -0.080095 0.000949 0.001785 15 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 16 H 0.000056 0.000003 0.000061 -0.001950 0.000058 0.002263 7 8 9 10 11 12 1 C 0.273847 -0.040147 -0.082147 -0.000139 -0.080092 0.002628 2 H -0.049635 0.002211 -0.000105 0.001403 0.001784 0.000055 3 H -0.045502 -0.000553 0.000961 0.000209 0.000951 -0.000059 4 C -0.082157 -0.000138 0.273839 -0.040148 0.000760 -0.000070 5 H 0.000962 0.000209 -0.045513 -0.000552 0.000918 -0.000010 6 H -0.000105 0.001403 -0.049634 0.002211 0.000182 0.000000 7 C 5.268818 0.398238 0.004458 -0.000032 0.544570 -0.051136 8 H 0.398238 0.459302 -0.000032 0.000000 -0.040982 -0.002115 9 C 0.004458 -0.000032 5.268832 0.398235 -0.000055 0.000001 10 H -0.000032 0.000000 0.398235 0.459303 0.000002 0.000000 11 C 0.544570 -0.040982 -0.000055 0.000002 5.195555 0.396007 12 H -0.051136 -0.002115 0.000001 0.000000 0.396007 0.466148 13 H -0.054806 0.002310 -0.000001 0.000000 0.399802 -0.021669 14 C -0.000055 0.000002 0.544570 -0.040976 0.000000 0.000000 15 H 0.000001 0.000000 -0.051137 -0.002115 0.000000 0.000000 16 H -0.000001 0.000000 -0.054811 0.002310 0.000000 0.000000 13 14 15 16 1 C -0.001950 0.000763 -0.000070 0.000056 2 H 0.002263 0.000182 0.000000 0.000003 3 H 0.000058 0.000917 -0.000010 0.000061 4 C 0.000056 -0.080095 0.002628 -0.001950 5 H 0.000062 0.000949 -0.000059 0.000058 6 H 0.000003 0.001785 0.000055 0.002263 7 C -0.054806 -0.000055 0.000001 -0.000001 8 H 0.002310 0.000002 0.000000 0.000000 9 C -0.000001 0.544570 -0.051137 -0.054811 10 H 0.000000 -0.040976 -0.002115 0.002310 11 C 0.399802 0.000000 0.000000 0.000000 12 H -0.021669 0.000000 0.000000 0.000000 13 H 0.469532 0.000000 0.000000 0.000000 14 C 0.000000 5.195551 0.396009 0.399805 15 H 0.000000 0.396009 0.466144 -0.021667 16 H 0.000000 0.399805 -0.021667 0.469532 Mulliken atomic charges: 1 1 C -0.451925 2 H 0.215214 3 H 0.228717 4 C -0.451914 5 H 0.228724 6 H 0.215213 7 C -0.207464 8 H 0.220292 9 C -0.207460 10 H 0.220289 11 C -0.419404 12 H 0.210220 13 H 0.204341 14 C -0.419407 15 H 0.210222 16 H 0.204341 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007993 2 H 0.000000 3 H 0.000000 4 C -0.007978 5 H 0.000000 6 H 0.000000 7 C 0.012828 8 H 0.000000 9 C 0.012830 10 H 0.000000 11 C -0.004843 12 H 0.000000 13 H 0.000000 14 C -0.004844 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1947 ZZ= -42.0926 XY= 0.0377 XZ= -1.6283 YZ= -0.2386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8677 ZZ= -3.0302 XY= 0.0377 XZ= -1.6283 YZ= -0.2386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0096 YYY= -0.0001 ZZZ= -0.0001 XYY= -0.0002 XXY= -0.0014 XXZ= -0.0108 XZZ= 0.0024 YZZ= 0.0001 YYZ= -0.0010 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1681 YYYY= -93.2282 ZZZZ= -87.8223 XXXY= -3.9018 XXXZ= -36.2404 YYYX= 1.7138 YYYZ= -0.1272 ZZZX= -1.0253 ZZZY= -1.3287 XXYY= -183.2095 XXZZ= -217.8946 YYZZ= -33.4086 XXYZ= 1.2352 YYXZ= -0.6189 ZZXY= 0.2031 N-N= 2.130927586196D+02 E-N=-9.643603880585D+02 KE= 2.312827615015D+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 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,5,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08475731 B2=1.08555013 B3=1.55293299 B4=1.08554144 B5=1.08476101 B6=1.508918 B7=1.07691382 B8=1.50890766 B9=1.07693642 B10=1.31615427 B11=1.07338309 B12=1.07464063 B13=1.31613916 B14=1.07337638 B15=1.07465073 A1=107.71656919 A2=108.34061081 A3=108.34054516 A4=109.40631798 A5=111.34664962 A6=115.50561542 A7=111.34924572 A8=115.50472472 A9=124.80751357 A10=121.86845441 A11=121.82241394 A12=124.80650513 A13=121.86890804 A14=121.82070554 D1=-118.2533727 D2=179.99474233 D3=-62.83209692 D4=-58.93996904 D5=-64.29539438 D6=179.99845216 D7=64.28366159 D8=114.65703992 D9=-179.08279473 D10=1.09008955 D11=-114.68583618 D12=179.11140157 D13=-1.09604727 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti 2 opt HF method||0,1|C,0.0271926052,-0.089102 0216,0.0252203687|H,0.3117267863,0.0377964529,1.0642754656|H,0.9117465 39,-0.3954123067,-0.5244681096|C,-1.0324330576,-1.2189605168,-0.085297 11|H,-1.9169446531,-0.9126918099,0.4644655041|H,-1.3170435021,-1.34579 73898,-1.1243427101|C,-0.4983180224,1.2127656428,-0.5277829665|H,-0.71 75816335,1.2138608852,-1.5821385277|C,-0.5069720529,-2.5208587961,0.46 76530928|H,-0.287513345,-2.5219241628,1.5219911759|C,-0.7142384552,2.2 986738659,0.1838656565|H,-1.1035312099,3.1967887516,-0.2565796319|H,-0 .5078180558,2.3357879023,1.2378417683|C,-0.2916184744,-3.6068917186,-0 .2439490634|H,0.0972415002,-4.5051792798,0.1965100522|H,-0.4986193557, -3.644089312,-1.2978186813||Version=IA32W-G03RevE.01|State=1-A|HF=-231 .6925353|RMSD=5.442e-009|RMSF=9.555e-006|Thermal=0.|Dipole=-0.0002317, -0.0000884,0.0000522|PG=C01 [X(C6H10)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:41:45 2011.