Entering Link 1 = C:\G03W\l1.exe PID= 2940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\anti_2_reactant.chk -------------------------------- # 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; ------------------------------------------ Cope Rearrangement Tutorial Anti2 Reactant ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.75505 -0.05051 0. H -1.39838 0.45389 0.87365 H -1.39838 0.45389 -0.87365 C -1.24173 -1.50244 0. H -1.59841 -2.00684 0.87365 H -1.59841 -2.00684 -0.87365 C -3.29505 -0.05049 0. H -3.82822 -0.59249 -0.7529 C 0.29827 -1.50246 0. H 0.83143 -1.15569 0.86046 C -3.97729 0.63365 0.95031 H -3.44966 1.18329 1.70157 H -5.04724 0.62412 0.94936 C 0.9805 -1.94016 -1.08606 H 0.45286 -2.28811 -1.94944 H 2.05048 -1.9378 -1.08017 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) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 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) 1.07 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 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) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -174.25 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 5.75 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 65.75 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -114.25 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -54.25 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 125.75 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 68.05 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -111.95 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -51.95 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 128.05 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -171.95 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 8.05 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.4436 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.5564 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.5564 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.4436 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 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 -1.755050 -0.050505 0.000000 2 1 0 -1.398378 0.453893 0.873652 3 1 0 -1.398378 0.453893 -0.873652 4 6 0 -1.241735 -1.502437 0.000000 5 1 0 -1.598407 -2.006835 0.873652 6 1 0 -1.598407 -2.006835 -0.873652 7 6 0 -3.295050 -0.050486 0.000000 8 1 0 -3.828221 -0.592491 -0.752901 9 6 0 0.298265 -1.502456 0.000000 10 1 0 0.831433 -1.155689 0.860456 11 6 0 -3.977285 0.633646 0.950308 12 1 0 -3.449660 1.183294 1.701573 13 1 0 -5.047243 0.624124 0.949357 14 6 0 0.980503 -1.940161 -1.086063 15 1 0 0.452857 -2.288106 -1.949442 16 1 0 2.050485 -1.937797 -1.080167 --------------------------------------------------------------------- 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 2.468845 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468845 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.732978 8 H 2.271265 3.105597 2.648327 2.843374 3.101308 9 C 2.514810 2.732978 2.732978 1.540000 2.148263 10 H 2.941380 2.750088 3.251144 2.271265 2.574636 11 C 2.511867 2.586301 3.163843 3.598496 3.554867 12 H 2.699873 2.329214 3.372175 3.870844 3.780147 13 H 3.492124 3.653618 4.082469 4.461550 4.338449 14 C 3.497654 3.902698 3.381669 2.511867 3.239708 15 H 3.698923 4.349193 3.478929 2.699859 3.500951 16 H 4.383004 4.629497 4.202081 3.492135 4.139636 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.643297 1.070000 0.000000 9 C 2.148263 3.875582 4.292177 0.000000 10 H 3.104143 4.357720 4.963113 1.070000 0.000000 11 C 3.994751 1.355200 2.103938 4.873023 5.131625 12 H 4.498427 2.107479 3.053058 4.914829 4.950362 13 H 4.705292 2.103938 2.421538 5.830787 6.142839 14 C 2.588503 4.799038 5.005101 1.355200 2.103938 15 H 2.333264 4.780593 4.757567 2.107479 3.053066 16 H 3.655383 5.770914 6.039547 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.945667 6.095345 6.859461 0.000000 15 H 6.047424 6.372610 6.865508 1.070000 0.000000 16 H 6.860697 6.908754 7.814098 1.070000 1.852234 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 0.526236 -0.217914 -0.456814 2 1 0 0.660950 -1.277606 -0.395147 3 1 0 0.217432 0.045350 -1.446881 4 6 0 -0.551736 0.222032 0.551167 5 1 0 -0.242932 -0.041232 1.541234 6 1 0 -0.686451 1.281725 0.489500 7 6 0 1.854764 0.488404 -0.128593 8 1 0 1.886508 1.555116 -0.051019 9 6 0 -1.880264 -0.484286 0.222947 10 1 0 -1.970112 -1.541614 0.360364 11 6 0 2.983801 -0.236435 0.062326 12 1 0 2.959768 -1.302920 -0.020933 13 1 0 3.902419 0.259454 0.297132 14 6 0 -2.935963 0.228710 -0.239335 15 1 0 -2.852135 1.286267 -0.378782 16 1 0 -3.856478 -0.267605 -0.465660 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3401746 1.3658434 1.3417865 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 212.0604889935 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) = -231.684234673 A.U. after 12 cycles Convg = 0.3046D-08 -V/T = 2.0025 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 -- -11.17811 -11.17773 -11.16600 -11.16567 -11.16086 Alpha occ. eigenvalues -- -11.16050 -1.09396 -1.04177 -0.97001 -0.85890 Alpha occ. eigenvalues -- -0.76765 -0.75481 -0.65843 -0.63402 -0.60946 Alpha occ. eigenvalues -- -0.56117 -0.55937 -0.52823 -0.50889 -0.49088 Alpha occ. eigenvalues -- -0.45771 -0.36131 -0.34606 Alpha virt. eigenvalues -- 0.17880 0.18625 0.28462 0.28871 0.30301 Alpha virt. eigenvalues -- 0.32184 0.33162 0.34494 0.37045 0.37808 Alpha virt. eigenvalues -- 0.38667 0.39037 0.43731 0.49863 0.51782 Alpha virt. eigenvalues -- 0.57647 0.58650 0.86336 0.91478 0.93869 Alpha virt. eigenvalues -- 0.95147 0.98332 0.99435 1.00125 1.02584 Alpha virt. eigenvalues -- 1.08862 1.09563 1.10221 1.10378 1.11952 Alpha virt. eigenvalues -- 1.19325 1.22411 1.27372 1.30719 1.33092 Alpha virt. eigenvalues -- 1.36981 1.38285 1.39342 1.40132 1.40916 Alpha virt. eigenvalues -- 1.43485 1.46767 1.62271 1.66609 1.73736 Alpha virt. eigenvalues -- 1.77177 1.78541 1.98812 2.14089 2.21825 Alpha virt. eigenvalues -- 2.51631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461792 0.393179 0.382036 0.225956 -0.048119 -0.045754 2 H 0.393179 0.490559 -0.021304 -0.045167 -0.000948 0.002969 3 H 0.382036 -0.021304 0.493888 -0.048291 0.003375 -0.001040 4 C 0.225956 -0.045167 -0.048291 5.461126 0.382981 0.393967 5 H -0.048119 -0.000948 0.003375 0.382981 0.494402 -0.021748 6 H -0.045754 0.002969 -0.001040 0.393967 -0.021748 0.491341 7 C 0.278686 -0.046093 -0.045354 -0.085420 0.000911 -0.000648 8 H -0.032191 0.001725 0.000293 -0.000781 0.000300 0.001399 9 C -0.088042 -0.000284 0.000656 0.283230 -0.043979 -0.045801 10 H 0.000003 0.000958 0.000180 -0.031703 -0.000323 0.001689 11 C -0.082941 0.000996 0.000354 0.001869 0.000571 0.000114 12 H -0.001959 0.002093 0.000111 0.000055 0.000034 0.000002 13 H 0.002712 0.000093 -0.000061 -0.000080 -0.000007 0.000001 14 C 0.001194 0.000176 0.001161 -0.085247 0.001351 0.000890 15 H 0.000111 0.000002 0.000085 -0.002054 0.000076 0.002060 16 H -0.000079 0.000000 -0.000011 0.002676 -0.000058 0.000087 7 8 9 10 11 12 1 C 0.278686 -0.032191 -0.088042 0.000003 -0.082941 -0.001959 2 H -0.046093 0.001725 -0.000284 0.000958 0.000996 0.002093 3 H -0.045354 0.000293 0.000656 0.000180 0.000354 0.000111 4 C -0.085420 -0.000781 0.283230 -0.031703 0.001869 0.000055 5 H 0.000911 0.000300 -0.043979 -0.000323 0.000571 0.000034 6 H -0.000648 0.001399 -0.045801 0.001689 0.000114 0.000002 7 C 5.283635 0.397012 0.004871 -0.000029 0.537765 -0.053066 8 H 0.397012 0.447643 -0.000021 0.000000 -0.038852 0.001978 9 C 0.004871 -0.000021 5.283380 0.397473 -0.000076 -0.000001 10 H -0.000029 0.000000 0.397473 0.446697 0.000001 0.000000 11 C 0.537765 -0.038852 -0.000076 0.000001 5.211099 0.399515 12 H -0.053066 0.001978 -0.000001 0.000000 0.399515 0.462890 13 H -0.051756 -0.001265 0.000001 0.000000 0.393406 -0.019050 14 C -0.000069 0.000002 0.534419 -0.039078 0.000000 0.000000 15 H -0.000003 0.000000 -0.053176 0.001979 0.000000 0.000000 16 H 0.000001 0.000000 -0.051498 -0.001280 0.000000 0.000000 13 14 15 16 1 C 0.002712 0.001194 0.000111 -0.000079 2 H 0.000093 0.000176 0.000002 0.000000 3 H -0.000061 0.001161 0.000085 -0.000011 4 C -0.000080 -0.085247 -0.002054 0.002676 5 H -0.000007 0.001351 0.000076 -0.000058 6 H 0.000001 0.000890 0.002060 0.000087 7 C -0.051756 -0.000069 -0.000003 0.000001 8 H -0.001265 0.000002 0.000000 0.000000 9 C 0.000001 0.534419 -0.053176 -0.051498 10 H 0.000000 -0.039078 0.001979 -0.001280 11 C 0.393406 0.000000 0.000000 0.000000 12 H -0.019050 0.000000 0.000000 0.000000 13 H 0.466416 0.000000 0.000000 0.000000 14 C 0.000000 5.213984 0.399579 0.393563 15 H 0.000000 0.399579 0.463215 -0.019027 16 H 0.000000 0.393563 -0.019027 0.465541 Mulliken atomic charges: 1 1 C -0.446585 2 H 0.221046 3 H 0.233923 4 C -0.453116 5 H 0.231181 6 H 0.220473 7 C -0.220444 8 H 0.222759 9 C -0.221152 10 H 0.223432 11 C -0.423820 12 H 0.207400 13 H 0.209591 14 C -0.421925 15 H 0.207153 16 H 0.210085 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008383 2 H 0.000000 3 H 0.000000 4 C -0.001461 5 H 0.000000 6 H 0.000000 7 C 0.002315 8 H 0.000000 9 C 0.002280 10 H 0.000000 11 C -0.006829 12 H 0.000000 13 H 0.000000 14 C -0.004687 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 911.7533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0126 Y= -0.0151 Z= 0.0287 Tot= 0.0348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4812 YY= -35.8689 ZZ= -42.1776 XY= 0.3495 XZ= 1.4809 YZ= -0.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3053 YY= 3.3070 ZZ= -3.0016 XY= 0.3495 XZ= 1.4809 YZ= -0.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0496 YYY= -0.0182 ZZZ= 0.3887 XYY= 0.0989 XXY= -1.0273 XXZ= -1.1998 XZZ= -0.6687 YZZ= -0.0370 YYZ= 0.1537 XYZ= 1.7310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.5993 YYYY= -95.6227 ZZZZ= -85.8398 XXXY= 10.3342 XXXZ= 33.1203 YYYX= -0.4934 YYYZ= -1.1087 ZZZX= 0.7356 ZZZY= -1.0726 XXYY= -183.0821 XXZZ= -218.9536 YYZZ= -33.9739 XXYZ= 0.1243 YYXZ= 0.4183 ZZXY= -0.2298 N-N= 2.120604889935D+02 E-N=-9.621826140192D+02 KE= 2.311161766648D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030153190 -0.015920909 -0.005123380 2 1 0.002368550 0.006672962 0.006317680 3 1 0.005734217 0.004564937 -0.007965785 4 6 0.030694671 0.014310608 0.005913269 5 1 -0.005732277 -0.005035513 0.007629474 6 1 -0.002393383 -0.006252507 -0.006623751 7 6 -0.005215781 0.037330182 0.045471445 8 1 0.002255952 -0.002791696 -0.003965654 9 6 0.005081906 -0.026304512 -0.050819399 10 1 -0.002222234 0.002134233 0.004246302 11 6 0.019999569 -0.030044352 -0.040194100 12 1 -0.002923158 0.001976411 0.003157744 13 1 -0.002302333 0.003298177 0.004282508 14 6 -0.020301531 0.019432314 0.046229118 15 1 0.002847478 -0.002023866 -0.003269073 16 1 0.002261545 -0.001346470 -0.005286398 ------------------------------------------------------------------- Cartesian Forces: Max 0.050819399 RMS 0.018020775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043027794 RMS 0.009025286 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42809083D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03387458 RMS(Int)= 0.00098311 Iteration 2 RMS(Cart)= 0.00136001 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00013174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00909 0.00000 0.02352 0.02352 2.04553 R2 2.02201 0.01057 0.00000 0.02734 0.02734 2.04934 R3 2.91018 0.00821 0.00000 0.02740 0.02740 2.93758 R4 2.91018 -0.01181 0.00000 -0.03945 -0.03945 2.87073 R5 2.02201 0.01051 0.00000 0.02720 0.02720 2.04920 R6 2.02201 0.00915 0.00000 0.02368 0.02368 2.04569 R7 2.91018 -0.01233 0.00000 -0.04118 -0.04118 2.86900 R8 2.02201 0.00308 0.00000 0.00797 0.00797 2.02998 R9 2.56096 -0.04291 0.00000 -0.07751 -0.07751 2.48344 R10 2.02201 0.00300 0.00000 0.00776 0.00776 2.02976 R11 2.56096 -0.04303 0.00000 -0.07773 -0.07773 2.48323 R12 2.02201 0.00179 0.00000 0.00463 0.00463 2.02664 R13 2.02201 0.00227 0.00000 0.00587 0.00587 2.02788 R14 2.02201 0.00189 0.00000 0.00489 0.00489 2.02690 R15 2.02201 0.00223 0.00000 0.00577 0.00577 2.02777 A1 1.91063 0.00018 0.00000 -0.01742 -0.01751 1.89312 A2 1.91063 -0.00034 0.00000 0.00525 0.00525 1.91588 A3 1.91063 -0.00382 0.00000 -0.01789 -0.01815 1.89248 A4 1.91063 -0.00361 0.00000 -0.01709 -0.01734 1.89329 A5 1.91063 -0.00073 0.00000 0.00608 0.00609 1.91673 A6 1.91063 0.00832 0.00000 0.04107 0.04093 1.95156 A7 1.91063 -0.00325 0.00000 -0.01562 -0.01583 1.89480 A8 1.91063 -0.00012 0.00000 0.00602 0.00602 1.91665 A9 1.91063 0.00727 0.00000 0.03626 0.03613 1.94676 A10 1.91063 0.00002 0.00000 -0.01706 -0.01712 1.89351 A11 1.91063 -0.00051 0.00000 0.00636 0.00638 1.91701 A12 1.91063 -0.00342 0.00000 -0.01595 -0.01619 1.89445 A13 2.09241 -0.01194 0.00000 -0.05745 -0.05748 2.03494 A14 2.09836 0.01504 0.00000 0.06418 0.06416 2.16251 A15 2.09241 -0.00310 0.00000 -0.00673 -0.00675 2.08566 A16 2.09241 -0.01145 0.00000 -0.05522 -0.05533 2.03709 A17 2.09836 0.01422 0.00000 0.06071 0.06060 2.15895 A18 2.09241 -0.00278 0.00000 -0.00549 -0.00561 2.08681 A19 2.09836 0.00225 0.00000 0.01291 0.01291 2.11126 A20 2.09241 0.00435 0.00000 0.02497 0.02497 2.11738 A21 2.09241 -0.00660 0.00000 -0.03788 -0.03788 2.05454 A22 2.09836 0.00220 0.00000 0.01265 0.01265 2.11101 A23 2.09241 0.00438 0.00000 0.02512 0.02511 2.11753 A24 2.09241 -0.00658 0.00000 -0.03777 -0.03777 2.05465 D1 1.04720 0.00214 0.00000 0.02958 0.02960 1.07680 D2 3.14159 0.00010 0.00000 0.00280 0.00281 -3.13878 D3 -1.04720 0.00029 0.00000 0.00915 0.00937 -1.03783 D4 3.14159 -0.00007 0.00000 0.00099 0.00100 -3.14059 D5 -1.04720 -0.00211 0.00000 -0.02579 -0.02579 -1.07299 D6 1.04720 -0.00191 0.00000 -0.01944 -0.01923 1.02797 D7 -1.04720 0.00192 0.00000 0.02312 0.02290 -1.02430 D8 1.04720 -0.00012 0.00000 -0.00366 -0.00389 1.04331 D9 3.14159 0.00008 0.00000 0.00269 0.00267 -3.13892 D10 -3.04124 -0.00190 0.00000 -0.03614 -0.03611 -3.07734 D11 0.10036 -0.00225 0.00000 -0.04932 -0.04915 0.05121 D12 1.14755 0.00067 0.00000 -0.00757 -0.00752 1.14003 D13 -1.99404 0.00032 0.00000 -0.02075 -0.02056 -2.01460 D14 -0.94684 0.00044 0.00000 -0.01551 -0.01580 -0.96264 D15 2.19475 0.00009 0.00000 -0.02869 -0.02884 2.16591 D16 1.18770 -0.00107 0.00000 -0.01892 -0.01858 1.16911 D17 -1.95390 -0.00032 0.00000 0.00946 0.00949 -1.94441 D18 -0.90670 -0.00123 0.00000 -0.02589 -0.02583 -0.93253 D19 2.23489 -0.00048 0.00000 0.00249 0.00223 2.23713 D20 -3.00109 0.00115 0.00000 0.00089 0.00096 -3.00013 D21 0.14050 0.00190 0.00000 0.02927 0.02903 0.16953 D22 0.00774 -0.00003 0.00000 0.00158 0.00168 0.00943 D23 -3.13385 0.00003 0.00000 0.00299 0.00309 -3.13076 D24 -3.13385 -0.00038 0.00000 -0.01161 -0.01171 3.13762 D25 0.00774 -0.00032 0.00000 -0.01020 -0.01030 -0.00256 D26 0.00000 -0.00095 0.00000 -0.02812 -0.02834 -0.02834 D27 3.14159 -0.00101 0.00000 -0.02970 -0.02992 3.11167 D28 3.14159 -0.00020 0.00000 0.00026 0.00049 -3.14111 D29 0.00000 -0.00026 0.00000 -0.00132 -0.00110 -0.00110 Item Value Threshold Converged? Maximum Force 0.043028 0.000450 NO RMS Force 0.009025 0.000300 NO Maximum Displacement 0.092967 0.001800 NO RMS Displacement 0.033539 0.001200 NO Predicted change in Energy=-7.527048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770252 -0.045441 -0.003206 2 1 0 -1.393378 0.483745 0.862602 3 1 0 -1.412627 0.456817 -0.895342 4 6 0 -1.227287 -1.502030 -0.006704 5 1 0 -1.584938 -2.005933 0.884404 6 1 0 -1.601499 -2.031086 -0.873847 7 6 0 -3.288460 -0.008963 0.034875 8 1 0 -3.802026 -0.551593 -0.736969 9 6 0 0.290252 -1.531178 -0.041047 10 1 0 0.800162 -1.160052 0.828413 11 6 0 -3.983680 0.626257 0.951521 12 1 0 -3.495221 1.172224 1.734770 13 1 0 -5.056715 0.616418 0.944178 14 6 0 0.988263 -1.950299 -1.072500 15 1 0 0.502053 -2.324809 -1.952153 16 1 0 2.061083 -1.929026 -1.065875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082448 0.000000 3 H 1.084465 1.758255 0.000000 4 C 1.554502 2.174070 2.158960 0.000000 5 H 2.160028 2.497132 3.043407 1.084392 0.000000 6 H 2.174691 3.063159 2.495154 1.082530 1.758509 7 C 1.519124 2.125847 2.144995 2.545469 2.758909 8 H 2.218717 3.071178 2.598308 2.840053 3.107963 9 C 2.540575 2.776888 2.753496 1.518208 2.144339 10 H 2.922494 2.741324 3.237596 2.219216 2.531275 11 C 2.502388 2.595742 3.170161 3.611856 3.561866 12 H 2.734738 2.377483 3.430233 3.915086 3.804338 13 H 3.483739 3.666646 4.085179 4.478451 4.351268 14 C 3.518704 3.916810 3.404389 2.499105 3.233254 15 H 3.762616 4.404938 3.538402 2.729899 3.535996 16 H 4.399578 4.633982 4.217581 3.481027 4.135575 6 7 8 9 10 6 H 0.000000 7 C 2.785784 0.000000 8 H 2.655175 1.074217 0.000000 9 C 2.126544 3.889741 4.265048 0.000000 10 H 3.069913 4.321057 4.899059 1.074105 0.000000 11 C 4.008518 1.314182 2.066718 4.889398 5.107954 12 H 4.544476 2.080288 3.029054 4.979128 4.971047 13 H 4.717309 2.084385 2.400989 5.845759 6.121459 14 C 2.598626 4.825497 5.001583 1.314069 2.067206 15 H 2.382005 4.866150 4.811036 2.080153 3.029369 16 H 3.669033 5.789293 6.031713 2.084322 2.401993 11 12 13 14 15 11 C 0.000000 12 H 1.072452 0.000000 13 H 1.073106 1.836361 0.000000 14 C 5.954453 6.142682 6.869992 0.000000 15 H 6.104253 6.465357 6.923832 1.072590 0.000000 16 H 6.865750 6.952258 7.821934 1.073052 1.836494 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 0.542459 -0.212933 -0.456257 2 1 0 0.673871 -1.286446 -0.411596 3 1 0 0.227455 0.053165 -1.459268 4 6 0 -0.567765 0.222867 0.540717 5 1 0 -0.253727 -0.041673 1.544363 6 1 0 -0.701750 1.296082 0.494582 7 6 0 1.874043 0.447426 -0.142336 8 1 0 1.878376 1.520394 -0.090727 9 6 0 -1.894581 -0.443435 0.223614 10 1 0 -1.946353 -1.507151 0.363368 11 6 0 2.987308 -0.215513 0.077270 12 1 0 3.008968 -1.286925 0.035337 13 1 0 3.903943 0.293667 0.305467 14 6 0 -2.944407 0.202551 -0.231736 15 1 0 -2.917126 1.264480 -0.380094 16 1 0 -3.855999 -0.311373 -0.469062 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0321295 1.3535573 1.3347094 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 212.7732574185 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) = -231.691833290 A.U. after 11 cycles Convg = 0.3013D-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 -0.006592197 -0.002994091 -0.001067951 2 1 0.003005820 0.000803104 -0.000102499 3 1 0.000790690 0.000442006 -0.000198219 4 6 0.006271170 0.002224715 0.002189529 5 1 -0.000939532 -0.000758556 -0.000149006 6 1 -0.002893180 -0.000276206 -0.000216112 7 6 0.006260498 -0.001241917 -0.000054097 8 1 0.000648833 -0.000917009 -0.002366379 9 6 -0.006152934 0.001651364 -0.000024436 10 1 -0.000738170 0.000982880 0.002171079 11 6 -0.000840312 -0.001234853 -0.000733376 12 1 -0.001847391 0.001367531 0.002161090 13 1 -0.000036629 0.001573781 0.001643860 14 6 0.001100807 0.000568179 0.001044872 15 1 0.001862485 -0.000898703 -0.002333528 16 1 0.000100043 -0.001292224 -0.001964827 ------------------------------------------------------------------- Cartesian Forces: Max 0.006592197 RMS 0.002297462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004698523 RMS 0.001712682 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.33D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01257 Eigenvalues --- 0.02680 0.02681 0.02681 0.02691 0.04075 Eigenvalues --- 0.04103 0.05295 0.05346 0.09013 0.09058 Eigenvalues --- 0.12638 0.12795 0.14616 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16034 0.20879 0.21992 Eigenvalues --- 0.22001 0.22701 0.27656 0.28519 0.28842 Eigenvalues --- 0.36677 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53929 0.616961000.000001000.000001000.00000 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=-1.20230959D-03. Quartic linear search produced a step of 0.04117. Iteration 1 RMS(Cart)= 0.05318849 RMS(Int)= 0.00131021 Iteration 2 RMS(Cart)= 0.00172925 RMS(Int)= 0.00003826 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00003822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04553 0.00136 0.00097 0.00435 0.00532 2.05085 R2 2.04934 0.00063 0.00113 0.00242 0.00354 2.05288 R3 2.93758 -0.00255 0.00113 -0.00862 -0.00749 2.93009 R4 2.87073 -0.00418 -0.00162 -0.01608 -0.01770 2.85302 R5 2.04920 0.00054 0.00112 0.00217 0.00328 2.05249 R6 2.04569 0.00131 0.00097 0.00422 0.00519 2.05088 R7 2.86900 -0.00382 -0.00170 -0.01483 -0.01652 2.85248 R8 2.02998 0.00185 0.00033 0.00535 0.00568 2.03566 R9 2.48344 0.00441 -0.00319 0.00650 0.00331 2.48676 R10 2.02976 0.00175 0.00032 0.00505 0.00537 2.03513 R11 2.48323 0.00470 -0.00320 0.00706 0.00386 2.48709 R12 2.02664 0.00143 0.00019 0.00410 0.00429 2.03093 R13 2.02788 0.00001 0.00024 0.00017 0.00042 2.02829 R14 2.02690 0.00138 0.00020 0.00397 0.00417 2.03107 R15 2.02777 0.00006 0.00024 0.00031 0.00055 2.02833 A1 1.89312 -0.00089 -0.00072 -0.01179 -0.01260 1.88052 A2 1.91588 -0.00077 0.00022 -0.00689 -0.00672 1.90916 A3 1.89248 0.00240 -0.00075 0.02445 0.02370 1.91618 A4 1.89329 0.00066 -0.00071 -0.00222 -0.00297 1.89032 A5 1.91673 0.00040 0.00025 0.00136 0.00160 1.91833 A6 1.95156 -0.00180 0.00169 -0.00533 -0.00365 1.94792 A7 1.89480 0.00066 -0.00065 -0.00179 -0.00247 1.89234 A8 1.91665 -0.00079 0.00025 -0.00825 -0.00802 1.90863 A9 1.94676 -0.00198 0.00149 -0.00646 -0.00496 1.94180 A10 1.89351 -0.00087 -0.00071 -0.01102 -0.01184 1.88167 A11 1.91701 0.00057 0.00026 0.00360 0.00384 1.92085 A12 1.89445 0.00241 -0.00067 0.02360 0.02293 1.91737 A13 2.03494 -0.00312 -0.00237 -0.01889 -0.02129 2.01365 A14 2.16251 0.00270 0.00264 0.01413 0.01673 2.17925 A15 2.08566 0.00042 -0.00028 0.00494 0.00463 2.09029 A16 2.03709 -0.00329 -0.00228 -0.01964 -0.02197 2.01512 A17 2.15895 0.00298 0.00250 0.01543 0.01787 2.17682 A18 2.08681 0.00032 -0.00023 0.00468 0.00440 2.09120 A19 2.11126 0.00227 0.00053 0.01493 0.01545 2.12671 A20 2.11738 0.00114 0.00103 0.00786 0.00888 2.12626 A21 2.05454 -0.00342 -0.00156 -0.02278 -0.02434 2.03019 A22 2.11101 0.00221 0.00052 0.01452 0.01502 2.12603 A23 2.11753 0.00124 0.00103 0.00848 0.00949 2.12702 A24 2.05465 -0.00345 -0.00155 -0.02299 -0.02456 2.03008 D1 1.07680 0.00118 0.00122 0.02488 0.02606 1.10286 D2 -3.13878 0.00006 0.00012 0.00573 0.00585 -3.13294 D3 -1.03783 0.00128 0.00039 0.02567 0.02603 -1.01180 D4 -3.14059 0.00005 0.00004 0.00539 0.00543 -3.13516 D5 -1.07299 -0.00107 -0.00106 -0.01376 -0.01479 -1.08777 D6 1.02797 0.00015 -0.00079 0.00617 0.00539 1.03336 D7 -1.02430 -0.00015 0.00094 0.00223 0.00315 -1.02114 D8 1.04331 -0.00128 -0.00016 -0.01692 -0.01706 1.02625 D9 -3.13892 -0.00006 0.00011 0.00301 0.00312 -3.13580 D10 -3.07734 -0.00010 -0.00149 -0.10061 -0.10206 3.10378 D11 0.05121 0.00011 -0.00202 -0.08504 -0.08710 -0.03589 D12 1.14003 -0.00066 -0.00031 -0.10157 -0.10185 1.03818 D13 -2.01460 -0.00046 -0.00085 -0.08600 -0.08689 -2.10149 D14 -0.96264 -0.00058 -0.00065 -0.09622 -0.09682 -1.05947 D15 2.16591 -0.00038 -0.00119 -0.08064 -0.08186 2.08405 D16 1.16911 0.00023 -0.00077 -0.01556 -0.01637 1.15275 D17 -1.94441 -0.00003 0.00039 -0.03548 -0.03504 -1.97945 D18 -0.93253 0.00031 -0.00106 -0.01152 -0.01261 -0.94514 D19 2.23713 0.00005 0.00009 -0.03144 -0.03128 2.20585 D20 -3.00013 -0.00040 0.00004 -0.01424 -0.01427 -3.01441 D21 0.16953 -0.00065 0.00120 -0.03417 -0.03295 0.13658 D22 0.00943 -0.00018 0.00007 -0.01117 -0.01115 -0.00173 D23 -3.13076 -0.00040 0.00013 -0.01924 -0.01917 3.13326 D24 3.13762 0.00000 -0.00048 0.00467 0.00424 -3.14132 D25 -0.00256 -0.00022 -0.00042 -0.00341 -0.00378 -0.00633 D26 -0.02834 0.00014 -0.00117 0.01159 0.01049 -0.01785 D27 3.11167 0.00049 -0.00123 0.02446 0.02330 3.13496 D28 -3.14111 -0.00007 0.00002 -0.00851 -0.00856 3.13352 D29 -0.00110 0.00027 -0.00005 0.00436 0.00425 0.00315 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.183986 0.001800 NO RMS Displacement 0.053176 0.001200 NO Predicted change in Energy=-6.668257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767743 -0.026075 -0.025637 2 1 0 -1.357435 0.518236 0.818855 3 1 0 -1.416811 0.457129 -0.933102 4 6 0 -1.231587 -1.480881 -0.009891 5 1 0 -1.586848 -1.967867 0.893610 6 1 0 -1.635263 -2.022230 -0.859488 7 6 0 -3.276143 0.011124 0.026395 8 1 0 -3.778424 -0.473643 -0.794046 9 6 0 0.276977 -1.508658 -0.053999 10 1 0 0.772952 -1.103261 0.811724 11 6 0 -3.982064 0.581849 0.979093 12 1 0 -3.515899 1.074863 1.812554 13 1 0 -5.055267 0.585725 0.963369 14 6 0 0.989163 -1.973707 -1.058323 15 1 0 0.527745 -2.391894 -1.934337 16 1 0 2.062376 -1.965659 -1.043655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085262 0.000000 3 H 1.086339 1.754028 0.000000 4 C 1.550539 2.167746 2.154648 0.000000 5 H 2.155990 2.497785 3.040789 1.086131 0.000000 6 H 2.167369 3.057448 2.490052 1.085278 1.754609 7 C 1.509755 2.136959 2.139315 2.531324 2.742660 8 H 2.198546 3.073509 2.542221 2.848825 3.143865 9 C 2.525814 2.746175 2.739719 1.509465 2.140720 10 H 2.883858 2.677284 3.205355 2.199051 2.514539 11 C 2.506446 2.630285 3.201963 3.577438 3.499345 12 H 2.765332 2.440541 3.510897 3.882166 3.718051 13 H 3.487155 3.701271 4.105058 4.454057 4.307625 14 C 3.529906 3.903856 3.422477 2.504759 3.232013 15 H 3.809133 4.427508 3.591755 2.762008 3.556485 16 H 4.412273 4.618850 4.241092 3.486240 4.131565 6 7 8 9 10 6 H 0.000000 7 C 2.758950 0.000000 8 H 2.644909 1.077223 0.000000 9 C 2.137576 3.865341 4.250318 0.000000 10 H 3.071962 4.272442 4.867231 1.076947 0.000000 11 C 3.958419 1.315935 2.073536 4.855608 5.047552 12 H 4.502065 2.092699 3.043214 4.954242 4.913261 13 H 4.671260 2.091261 2.416836 5.818446 6.069910 14 C 2.632394 4.827939 5.004989 1.316110 2.074006 15 H 2.443472 4.908007 4.850056 2.092525 3.043280 16 H 3.702654 5.792448 6.033519 2.091869 2.418424 11 12 13 14 15 11 C 0.000000 12 H 1.074723 0.000000 13 H 1.073326 1.824835 0.000000 14 C 5.949371 6.150715 6.868265 0.000000 15 H 6.137556 6.512193 6.959378 1.074797 0.000000 16 H 6.864150 6.965620 7.822950 1.073343 1.824851 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 -0.541224 0.186554 -0.492881 2 1 0 -0.646383 1.266323 -0.521785 3 1 0 -0.216228 -0.140918 -1.476381 4 6 0 0.554796 -0.196508 0.534823 5 1 0 0.228766 0.124255 1.519960 6 1 0 0.665684 -1.275879 0.556955 7 6 0 -1.868496 -0.447337 -0.152451 8 1 0 -1.874835 -1.524408 -0.135535 9 6 0 1.876016 0.447728 0.191573 10 1 0 1.900045 1.521936 0.264482 11 6 0 -2.973437 0.216691 0.111851 12 1 0 -3.005162 1.290918 0.104152 13 1 0 -3.894170 -0.284998 0.341170 14 6 0 2.953324 -0.206770 -0.186825 15 1 0 2.967306 -1.278740 -0.263462 16 1 0 3.869101 0.299359 -0.426095 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0766673 1.3592283 1.3411015 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 213.0122421652 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) = -231.692471898 A.U. after 12 cycles Convg = 0.4968D-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 -0.000485386 0.000584147 0.000883897 2 1 0.000076036 0.000102887 -0.000468842 3 1 -0.000302204 -0.000133423 0.000354214 4 6 0.000189005 -0.000490226 -0.000429079 5 1 0.000337862 -0.000006862 -0.000414111 6 1 -0.000036318 0.000025037 0.000397396 7 6 0.000731311 0.000763576 -0.001266185 8 1 -0.000168507 0.000144771 0.000205514 9 6 -0.000502918 -0.000963856 0.000630624 10 1 0.000191402 0.000297649 -0.000335843 11 6 -0.000141753 -0.000120365 0.000186830 12 1 -0.000023621 0.000101837 -0.000169307 13 1 -0.000055248 -0.000421575 0.000317715 14 6 0.000112933 -0.000410850 0.000269631 15 1 0.000049575 0.000193340 0.000017657 16 1 0.000027830 0.000333914 -0.000180110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266185 RMS 0.000413190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001086040 RMS 0.000253767 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 1 2 3 Trust test= 9.58D-01 RLast= 2.55D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00237 0.00239 0.01262 0.01325 Eigenvalues --- 0.02681 0.02682 0.02685 0.02772 0.04005 Eigenvalues --- 0.04091 0.05265 0.05369 0.08973 0.09113 Eigenvalues --- 0.12550 0.12628 0.14794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16103 0.20647 0.21987 Eigenvalues --- 0.22031 0.22662 0.27355 0.28524 0.29334 Eigenvalues --- 0.37044 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37443 Eigenvalues --- 0.53934 0.616041000.000001000.000001000.00000 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=-1.41584482D-04. Quartic linear search produced a step of 0.02521. Iteration 1 RMS(Cart)= 0.03670400 RMS(Int)= 0.00061142 Iteration 2 RMS(Cart)= 0.00104590 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05085 -0.00028 0.00013 -0.00049 -0.00036 2.05049 R2 2.05288 -0.00045 0.00009 -0.00106 -0.00097 2.05192 R3 2.93009 0.00109 -0.00019 0.00346 0.00327 2.93336 R4 2.85302 -0.00036 -0.00045 -0.00226 -0.00271 2.85032 R5 2.05249 -0.00045 0.00008 -0.00107 -0.00099 2.05150 R6 2.05088 -0.00031 0.00013 -0.00057 -0.00044 2.05044 R7 2.85248 -0.00012 -0.00042 -0.00136 -0.00177 2.85070 R8 2.03566 -0.00014 0.00014 -0.00007 0.00007 2.03573 R9 2.48676 0.00017 0.00008 0.00054 0.00063 2.48738 R10 2.03513 -0.00007 0.00014 0.00011 0.00025 2.03538 R11 2.48709 -0.00002 0.00010 0.00021 0.00031 2.48740 R12 2.03093 -0.00009 0.00011 -0.00002 0.00009 2.03102 R13 2.02829 0.00005 0.00001 0.00016 0.00017 2.02846 R14 2.03107 -0.00011 0.00011 -0.00007 0.00004 2.03111 R15 2.02833 0.00003 0.00001 0.00011 0.00012 2.02844 A1 1.88052 -0.00014 -0.00032 -0.00239 -0.00271 1.87782 A2 1.90916 0.00006 -0.00017 0.00105 0.00088 1.91004 A3 1.91618 0.00022 0.00060 0.00396 0.00456 1.92074 A4 1.89032 0.00023 -0.00007 0.00072 0.00064 1.89097 A5 1.91833 -0.00016 0.00004 -0.00260 -0.00256 1.91577 A6 1.94792 -0.00020 -0.00009 -0.00085 -0.00094 1.94697 A7 1.89234 0.00007 -0.00006 -0.00002 -0.00009 1.89225 A8 1.90863 -0.00002 -0.00020 0.00115 0.00094 1.90957 A9 1.94180 0.00029 -0.00013 0.00157 0.00144 1.94324 A10 1.88167 -0.00007 -0.00030 -0.00265 -0.00294 1.87873 A11 1.92085 -0.00031 0.00010 -0.00328 -0.00318 1.91767 A12 1.91737 0.00003 0.00058 0.00307 0.00365 1.92102 A13 2.01365 0.00029 -0.00054 0.00065 -0.00001 2.01364 A14 2.17925 -0.00003 0.00042 0.00077 0.00107 2.18031 A15 2.09029 -0.00025 0.00012 -0.00137 -0.00138 2.08891 A16 2.01512 0.00016 -0.00055 -0.00011 -0.00073 2.01439 A17 2.17682 0.00020 0.00045 0.00185 0.00223 2.17905 A18 2.09120 -0.00035 0.00011 -0.00192 -0.00188 2.08932 A19 2.12671 -0.00007 0.00039 0.00047 0.00084 2.12755 A20 2.12626 0.00009 0.00022 0.00110 0.00131 2.12758 A21 2.03019 -0.00003 -0.00061 -0.00151 -0.00214 2.02805 A22 2.12603 -0.00001 0.00038 0.00083 0.00117 2.12720 A23 2.12702 0.00003 0.00024 0.00076 0.00096 2.12798 A24 2.03008 -0.00002 -0.00062 -0.00143 -0.00209 2.02799 D1 1.10286 0.00002 0.00066 -0.00126 -0.00061 1.10225 D2 -3.13294 -0.00003 0.00015 -0.00381 -0.00366 -3.13660 D3 -1.01180 0.00018 0.00066 0.00185 0.00250 -1.00930 D4 -3.13516 0.00001 0.00014 -0.00313 -0.00299 -3.13816 D5 -1.08777 -0.00004 -0.00037 -0.00567 -0.00604 -1.09382 D6 1.03336 0.00017 0.00014 -0.00002 0.00012 1.03348 D7 -1.02114 -0.00016 0.00008 -0.00642 -0.00634 -1.02748 D8 1.02625 -0.00022 -0.00043 -0.00896 -0.00939 1.01686 D9 -3.13580 -0.00001 0.00008 -0.00331 -0.00323 -3.13903 D10 3.10378 -0.00001 -0.00257 -0.04315 -0.04572 3.05806 D11 -0.03589 -0.00039 -0.00220 -0.07277 -0.07497 -0.11086 D12 1.03818 0.00012 -0.00257 -0.04106 -0.04362 0.99457 D13 -2.10149 -0.00026 -0.00219 -0.07067 -0.07287 -2.17435 D14 -1.05947 0.00007 -0.00244 -0.03967 -0.04211 -1.10157 D15 2.08405 -0.00031 -0.00206 -0.06929 -0.07136 2.01269 D16 1.15275 -0.00025 -0.00041 -0.03871 -0.03913 1.11362 D17 -1.97945 0.00005 -0.00088 -0.01604 -0.01692 -1.99637 D18 -0.94514 -0.00032 -0.00032 -0.03752 -0.03785 -0.98299 D19 2.20585 -0.00002 -0.00079 -0.01486 -0.01564 2.19021 D20 -3.01441 -0.00006 -0.00036 -0.03416 -0.03452 -3.04892 D21 0.13658 0.00024 -0.00083 -0.01149 -0.01231 0.12427 D22 -0.00173 0.00035 -0.00028 0.02093 0.02064 0.01891 D23 3.13326 0.00065 -0.00048 0.03197 0.03148 -3.11845 D24 -3.14132 -0.00005 0.00011 -0.00990 -0.00978 3.13208 D25 -0.00633 0.00025 -0.00010 0.00114 0.00106 -0.00528 D26 -0.01785 -0.00001 0.00026 -0.00623 -0.00596 -0.02381 D27 3.13496 -0.00048 0.00059 -0.02337 -0.02278 3.11219 D28 3.13352 0.00030 -0.00022 0.01735 0.01713 -3.13254 D29 0.00315 -0.00017 0.00011 0.00021 0.00031 0.00346 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.133403 0.001800 NO RMS Displacement 0.036779 0.001200 NO Predicted change in Energy=-7.336816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763193 -0.006437 -0.038814 2 1 0 -1.348823 0.543786 0.799600 3 1 0 -1.409349 0.467496 -0.949420 4 6 0 -1.235075 -1.465831 -0.010604 5 1 0 -1.591102 -1.941935 0.897755 6 1 0 -1.645694 -2.014229 -0.852018 7 6 0 -3.270143 0.038497 0.007231 8 1 0 -3.771321 -0.414129 -0.832077 9 6 0 0.272339 -1.505036 -0.053233 10 1 0 0.770396 -1.061931 0.792753 11 6 0 -3.979008 0.552000 0.990279 12 1 0 -3.516046 1.004269 1.848329 13 1 0 -5.052319 0.539476 0.982397 14 6 0 0.984184 -1.999528 -1.043855 15 1 0 0.523505 -2.442077 -1.908236 16 1 0 2.057379 -1.979339 -1.036965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085074 0.000000 3 H 1.085827 1.751729 0.000000 4 C 1.552268 2.169777 2.156269 0.000000 5 H 2.157065 2.499428 3.041454 1.085609 0.000000 6 H 2.169410 3.059317 2.494856 1.085047 1.752116 7 C 1.508323 2.138840 2.135831 2.530775 2.744872 8 H 2.197285 3.073837 2.523874 2.865911 3.174881 9 C 2.527726 2.748302 2.742647 1.508526 2.137211 10 H 2.867863 2.658846 3.182075 2.197823 2.522321 11 C 2.506136 2.637100 3.220670 3.550011 3.454036 12 H 2.766827 2.451272 3.543120 3.841856 3.645424 13 H 3.487011 3.708007 4.124115 4.424778 4.259646 14 C 3.539859 3.912761 3.438623 2.505504 3.225720 15 H 3.828324 4.444476 3.622273 2.765260 3.548984 16 H 4.414229 4.619669 4.244157 3.486740 4.129886 6 7 8 9 10 6 H 0.000000 7 C 2.755146 0.000000 8 H 2.660641 1.077259 0.000000 9 C 2.139202 3.864625 4.260032 0.000000 10 H 3.074025 4.260744 4.866920 1.077077 0.000000 11 C 3.927333 1.316267 2.073046 4.836762 5.020022 12 H 4.461101 2.093521 3.043287 4.925892 4.874116 13 H 4.635902 2.092387 2.417154 5.796943 6.041894 14 C 2.636906 4.832973 5.017288 1.316274 2.073143 15 H 2.450321 4.920774 4.869930 2.093362 3.043205 16 H 3.707852 5.791761 6.038676 2.092620 2.417815 11 12 13 14 15 11 C 0.000000 12 H 1.074770 0.000000 13 H 1.073414 1.823734 0.000000 14 C 5.939804 6.135112 6.855043 0.000000 15 H 6.135022 6.504387 6.952354 1.074815 0.000000 16 H 6.852398 6.949094 7.808332 1.073406 1.823734 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 -0.542839 0.174017 -0.519632 2 1 0 -0.645189 1.252256 -0.585293 3 1 0 -0.211772 -0.183876 -1.489853 4 6 0 0.546191 -0.178597 0.528800 5 1 0 0.214781 0.175629 1.500005 6 1 0 0.651738 -1.256738 0.590441 7 6 0 -1.870527 -0.451184 -0.171197 8 1 0 -1.885546 -1.528307 -0.162853 9 6 0 1.870874 0.451909 0.177622 10 1 0 1.885672 1.528878 0.181315 11 6 0 -2.960103 0.218379 0.140357 12 1 0 -2.982637 1.292851 0.151878 13 1 0 -3.875635 -0.277644 0.401085 14 6 0 2.956606 -0.214283 -0.153970 15 1 0 2.978461 -1.288623 -0.177294 16 1 0 3.868920 0.284128 -0.421309 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9358475 1.3626294 1.3454013 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 213.0718034887 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) = -231.692512103 A.U. after 11 cycles Convg = 0.2136D-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 0.000581787 0.001276957 -0.000322036 2 1 -0.000232801 -0.000164290 -0.000011588 3 1 0.000262273 -0.000197775 0.000035291 4 6 -0.000558166 -0.000966578 0.000309590 5 1 -0.000224490 0.000147963 0.000059113 6 1 0.000232417 0.000096767 0.000055418 7 6 -0.000418162 -0.001316016 0.000521786 8 1 -0.000074535 0.000532703 -0.000004080 9 6 0.000278856 0.001119331 -0.000771741 10 1 0.000083070 -0.000465061 0.000073593 11 6 0.000058534 -0.000336165 0.000300627 12 1 0.000167567 0.000147698 -0.000266505 13 1 0.000012929 0.000176315 -0.000292753 14 6 -0.000027969 0.000356041 -0.000321359 15 1 -0.000136822 -0.000106818 0.000258874 16 1 -0.000004487 -0.000301072 0.000375770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316016 RMS 0.000441939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000700921 RMS 0.000221982 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 1 2 3 4 Trust test= 5.48D-01 RLast= 1.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00178 0.00238 0.00239 0.01256 0.01691 Eigenvalues --- 0.02621 0.02681 0.02690 0.03421 0.04075 Eigenvalues --- 0.04337 0.05320 0.05393 0.08982 0.09153 Eigenvalues --- 0.12632 0.13047 0.14998 0.15997 0.16000 Eigenvalues --- 0.16002 0.16014 0.16091 0.20298 0.21993 Eigenvalues --- 0.22053 0.22998 0.27404 0.28522 0.29370 Eigenvalues --- 0.36980 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37390 Eigenvalues --- 0.53933 0.614661000.000001000.000001000.00000 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=-2.96334574D-05. Quartic linear search produced a step of -0.30343. Iteration 1 RMS(Cart)= 0.01081456 RMS(Int)= 0.00006625 Iteration 2 RMS(Cart)= 0.00009168 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05049 -0.00018 0.00011 -0.00054 -0.00044 2.05006 R2 2.05192 -0.00003 0.00029 -0.00052 -0.00022 2.05169 R3 2.93336 -0.00001 -0.00099 0.00182 0.00083 2.93419 R4 2.85032 0.00024 0.00082 -0.00053 0.00029 2.85061 R5 2.05150 0.00006 0.00030 -0.00036 -0.00006 2.05145 R6 2.05044 -0.00018 0.00013 -0.00058 -0.00044 2.05000 R7 2.85070 0.00019 0.00054 -0.00023 0.00031 2.85101 R8 2.03573 -0.00019 -0.00002 -0.00040 -0.00042 2.03531 R9 2.48738 -0.00033 -0.00019 -0.00041 -0.00060 2.48678 R10 2.03538 -0.00010 -0.00007 -0.00014 -0.00021 2.03517 R11 2.48740 -0.00031 -0.00009 -0.00055 -0.00065 2.48675 R12 2.03102 -0.00008 -0.00003 -0.00017 -0.00020 2.03082 R13 2.02846 -0.00001 -0.00005 0.00007 0.00002 2.02848 R14 2.03111 -0.00011 -0.00001 -0.00025 -0.00026 2.03085 R15 2.02844 -0.00001 -0.00004 0.00005 0.00002 2.02846 A1 1.87782 -0.00002 0.00082 -0.00003 0.00079 1.87861 A2 1.91004 0.00021 -0.00027 0.00022 -0.00005 1.90999 A3 1.92074 0.00006 -0.00138 0.00069 -0.00070 1.92004 A4 1.89097 -0.00001 -0.00019 0.00026 0.00007 1.89103 A5 1.91577 0.00049 0.00078 0.00179 0.00256 1.91834 A6 1.94697 -0.00070 0.00029 -0.00283 -0.00255 1.94443 A7 1.89225 -0.00015 0.00003 -0.00066 -0.00063 1.89162 A8 1.90957 0.00014 -0.00028 0.00064 0.00036 1.90993 A9 1.94324 -0.00020 -0.00044 0.00011 -0.00033 1.94291 A10 1.87873 0.00003 0.00089 -0.00061 0.00028 1.87901 A11 1.91767 0.00030 0.00097 0.00048 0.00145 1.91911 A12 1.92102 -0.00011 -0.00111 0.00001 -0.00110 1.91992 A13 2.01364 0.00034 0.00000 0.00158 0.00160 2.01524 A14 2.18031 -0.00030 -0.00032 -0.00049 -0.00080 2.17952 A15 2.08891 -0.00003 0.00042 -0.00103 -0.00059 2.08832 A16 2.01439 0.00020 0.00022 0.00082 0.00103 2.01541 A17 2.17905 -0.00009 -0.00068 0.00075 0.00006 2.17911 A18 2.08932 -0.00010 0.00057 -0.00132 -0.00076 2.08856 A19 2.12755 -0.00018 -0.00026 -0.00063 -0.00090 2.12666 A20 2.12758 -0.00009 -0.00040 0.00019 -0.00022 2.12735 A21 2.02805 0.00027 0.00065 0.00047 0.00111 2.02916 A22 2.12720 -0.00014 -0.00036 -0.00029 -0.00065 2.12655 A23 2.12798 -0.00013 -0.00029 -0.00019 -0.00048 2.12750 A24 2.02799 0.00027 0.00063 0.00050 0.00113 2.02912 D1 1.10225 -0.00008 0.00018 -0.00422 -0.00404 1.09821 D2 -3.13660 -0.00005 0.00111 -0.00497 -0.00386 -3.14046 D3 -1.00930 -0.00023 -0.00076 -0.00446 -0.00522 -1.01452 D4 -3.13816 0.00001 0.00091 -0.00399 -0.00308 -3.14124 D5 -1.09382 0.00003 0.00183 -0.00474 -0.00290 -1.09672 D6 1.03348 -0.00015 -0.00004 -0.00422 -0.00426 1.02922 D7 -1.02748 0.00017 0.00192 -0.00336 -0.00144 -1.02892 D8 1.01686 0.00020 0.00285 -0.00411 -0.00126 1.01560 D9 -3.13903 0.00002 0.00098 -0.00360 -0.00262 3.14154 D10 3.05806 -0.00003 0.01387 -0.03805 -0.02418 3.03388 D11 -0.11086 0.00028 0.02275 -0.03594 -0.01319 -0.12405 D12 0.99457 -0.00033 0.01324 -0.03951 -0.02628 0.96828 D13 -2.17435 -0.00002 0.02211 -0.03741 -0.01529 -2.18965 D14 -1.10157 -0.00020 0.01278 -0.03920 -0.02642 -1.12800 D15 2.01269 0.00011 0.02165 -0.03709 -0.01544 1.99725 D16 1.11362 0.00018 0.01187 -0.00415 0.00773 1.12134 D17 -1.99637 -0.00020 0.00513 -0.01329 -0.00816 -2.00453 D18 -0.98299 0.00029 0.01148 -0.00371 0.00777 -0.97521 D19 2.19021 -0.00009 0.00475 -0.01285 -0.00811 2.18210 D20 -3.04892 0.00014 0.01047 -0.00326 0.00721 -3.04171 D21 0.12427 -0.00023 0.00374 -0.01240 -0.00867 0.11560 D22 0.01891 0.00006 -0.00626 0.00725 0.00099 0.01990 D23 -3.11845 -0.00041 -0.00955 0.00060 -0.00894 -3.12739 D24 3.13208 0.00038 0.00297 0.00948 0.01244 -3.13867 D25 -0.00528 -0.00009 -0.00032 0.00283 0.00250 -0.00277 D26 -0.02381 0.00002 0.00181 0.00273 0.00453 -0.01928 D27 3.11219 0.00058 0.00691 0.00862 0.01552 3.12771 D28 -3.13254 -0.00038 -0.00520 -0.00682 -0.01201 3.13864 D29 0.00346 0.00018 -0.00009 -0.00092 -0.00101 0.00244 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.040097 0.001800 NO RMS Displacement 0.010816 0.001200 NO Predicted change in Energy=-2.437431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763282 -0.000329 -0.042334 2 1 0 -1.350945 0.552262 0.795226 3 1 0 -1.409121 0.471265 -0.953890 4 6 0 -1.233787 -1.459591 -0.009405 5 1 0 -1.587909 -1.931780 0.901703 6 1 0 -1.645240 -2.011795 -0.847613 7 6 0 -3.270492 0.039688 0.004701 8 1 0 -3.771963 -0.394314 -0.843932 9 6 0 0.273693 -1.497334 -0.056603 10 1 0 0.774779 -1.056935 0.788864 11 6 0 -3.979455 0.539393 0.994341 12 1 0 -3.515924 0.983051 1.856438 13 1 0 -5.052794 0.531391 0.983484 14 6 0 0.982784 -2.003084 -1.043053 15 1 0 0.519275 -2.453175 -1.901840 16 1 0 2.056110 -1.993664 -1.032966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084844 0.000000 3 H 1.085710 1.751956 0.000000 4 C 1.552705 2.169956 2.156617 0.000000 5 H 2.156957 2.497590 3.041351 1.085579 0.000000 6 H 2.169886 3.059399 2.496525 1.084811 1.752083 7 C 1.508475 2.138300 2.137723 2.529072 2.742697 8 H 2.198314 3.073138 2.518798 2.876384 3.190790 9 C 2.527943 2.750619 2.740870 1.508692 2.138377 10 H 2.872117 2.666131 3.184651 2.198569 2.521979 11 C 2.505478 2.636073 3.225967 3.541488 3.440170 12 H 2.764801 2.449262 3.549435 3.828318 3.622844 13 H 3.486534 3.706692 4.127152 4.419802 4.251979 14 C 3.543070 3.918591 3.442610 2.505395 3.224225 15 H 3.832008 4.450229 3.629004 2.764371 3.545692 16 H 4.420688 4.629476 4.253228 3.486594 4.126214 6 7 8 9 10 6 H 0.000000 7 C 2.752538 0.000000 8 H 2.671930 1.077037 0.000000 9 C 2.138381 3.863606 4.266600 0.000000 10 H 3.073484 4.264002 4.876264 1.076965 0.000000 11 C 3.917897 1.315948 2.072223 4.831358 5.019286 12 H 4.447522 2.092630 3.042152 4.916629 4.869434 13 H 4.629485 2.091981 2.415969 5.793874 6.043282 14 C 2.635296 4.833329 5.023486 1.315931 2.072289 15 H 2.447721 4.920529 4.875737 2.092568 3.042146 16 H 3.706032 5.795167 6.046494 2.092041 2.416264 11 12 13 14 15 11 C 0.000000 12 H 1.074665 0.000000 13 H 1.073423 1.824284 0.000000 14 C 5.936243 6.128819 6.852636 0.000000 15 H 6.130408 6.497318 6.948430 1.074680 0.000000 16 H 6.852328 6.946729 7.808872 1.073415 1.824268 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 0.544018 0.168744 0.528004 2 1 0 0.648351 1.245700 0.606529 3 1 0 0.210702 -0.200675 1.492989 4 6 0 -0.543798 -0.169356 -0.527097 5 1 0 -0.210892 0.199482 -1.492300 6 1 0 -0.648890 -1.246269 -0.604742 7 6 0 1.870645 -0.453626 0.169938 8 1 0 1.892215 -1.530447 0.170657 9 6 0 -1.869702 0.453944 -0.167061 10 1 0 -1.888949 1.530720 -0.161019 11 6 0 2.955908 0.219066 -0.148512 12 1 0 2.974704 1.293524 -0.158116 13 1 0 3.873155 -0.274364 -0.408164 14 6 0 -2.956903 -0.218654 0.144835 15 1 0 -2.977688 -1.293130 0.147482 16 1 0 -3.873717 0.274746 0.406041 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9122129 1.3637299 1.3465907 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 213.1004429304 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) = -231.692533196 A.U. after 12 cycles Convg = 0.4278D-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 0.000210396 0.000358821 -0.000084631 2 1 -0.000073761 -0.000135585 0.000079167 3 1 0.000019311 -0.000116729 0.000030504 4 6 -0.000113896 -0.000106725 -0.000040084 5 1 -0.000006001 0.000103448 0.000054574 6 1 0.000055910 0.000080771 -0.000049490 7 6 -0.000183906 -0.000159420 -0.000348667 8 1 0.000006181 -0.000082416 0.000101199 9 6 0.000033860 -0.000072623 0.000332019 10 1 0.000006366 0.000091849 -0.000056703 11 6 -0.000119892 0.000306391 0.000235445 12 1 0.000070586 -0.000095969 0.000026118 13 1 0.000032030 -0.000077288 -0.000045424 14 6 0.000145772 -0.000272285 -0.000273404 15 1 -0.000058411 0.000098331 -0.000016246 16 1 -0.000024546 0.000079429 0.000055623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358821 RMS 0.000143202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245608 RMS 0.000082169 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 1 2 3 4 5 Trust test= 8.65D-01 RLast= 6.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00198 0.00238 0.00239 0.01255 0.01750 Eigenvalues --- 0.02637 0.02682 0.02757 0.03863 0.04080 Eigenvalues --- 0.04353 0.05330 0.05363 0.08928 0.09017 Eigenvalues --- 0.12624 0.12876 0.14744 0.15982 0.15999 Eigenvalues --- 0.16000 0.16016 0.16066 0.20657 0.21401 Eigenvalues --- 0.21994 0.22982 0.27478 0.28534 0.29283 Eigenvalues --- 0.36777 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37254 0.37388 Eigenvalues --- 0.53933 0.626241000.000001000.000001000.00000 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=-3.38867426D-06. Quartic linear search produced a step of -0.11647. Iteration 1 RMS(Cart)= 0.00253396 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05006 -0.00004 0.00005 -0.00021 -0.00015 2.04990 R2 2.05169 -0.00007 0.00003 -0.00022 -0.00019 2.05150 R3 2.93419 0.00001 -0.00010 0.00004 -0.00005 2.93413 R4 2.85061 0.00019 -0.00003 0.00083 0.00080 2.85141 R5 2.05145 0.00000 0.00001 -0.00003 -0.00002 2.05143 R6 2.05000 -0.00002 0.00005 -0.00018 -0.00013 2.04987 R7 2.85101 0.00010 -0.00004 0.00055 0.00052 2.85153 R8 2.03531 -0.00005 0.00005 -0.00022 -0.00017 2.03513 R9 2.48678 0.00022 0.00007 0.00033 0.00040 2.48718 R10 2.03517 0.00000 0.00002 -0.00009 -0.00007 2.03510 R11 2.48675 0.00025 0.00008 0.00036 0.00044 2.48719 R12 2.03082 0.00001 0.00002 -0.00004 -0.00002 2.03081 R13 2.02848 -0.00003 0.00000 -0.00008 -0.00008 2.02839 R14 2.03085 0.00000 0.00003 -0.00008 -0.00005 2.03080 R15 2.02846 -0.00002 0.00000 -0.00006 -0.00007 2.02839 A1 1.87861 0.00006 -0.00009 0.00133 0.00123 1.87984 A2 1.90999 -0.00001 0.00001 -0.00060 -0.00059 1.90940 A3 1.92004 0.00001 0.00008 -0.00077 -0.00069 1.91935 A4 1.89103 -0.00003 -0.00001 -0.00016 -0.00017 1.89087 A5 1.91834 0.00011 -0.00030 0.00144 0.00114 1.91948 A6 1.94443 -0.00012 0.00030 -0.00115 -0.00085 1.94357 A7 1.89162 -0.00011 0.00007 -0.00065 -0.00058 1.89104 A8 1.90993 -0.00006 -0.00004 -0.00036 -0.00041 1.90952 A9 1.94291 0.00016 0.00004 0.00032 0.00036 1.94327 A10 1.87901 0.00009 -0.00003 0.00095 0.00092 1.87993 A11 1.91911 0.00000 -0.00017 0.00056 0.00039 1.91950 A12 1.91992 -0.00007 0.00013 -0.00079 -0.00066 1.91926 A13 2.01524 0.00012 -0.00019 0.00092 0.00074 2.01598 A14 2.17952 -0.00021 0.00009 -0.00114 -0.00104 2.17847 A15 2.08832 0.00009 0.00007 0.00021 0.00028 2.08860 A16 2.01541 0.00007 -0.00012 0.00062 0.00051 2.01592 A17 2.17911 -0.00012 -0.00001 -0.00069 -0.00069 2.17842 A18 2.08856 0.00005 0.00009 0.00006 0.00015 2.08871 A19 2.12666 -0.00005 0.00010 -0.00050 -0.00040 2.12626 A20 2.12735 -0.00005 0.00003 -0.00043 -0.00040 2.12695 A21 2.02916 0.00010 -0.00013 0.00094 0.00081 2.02997 A22 2.12655 -0.00003 0.00008 -0.00039 -0.00031 2.12624 A23 2.12750 -0.00007 0.00006 -0.00056 -0.00050 2.12700 A24 2.02912 0.00010 -0.00013 0.00095 0.00082 2.02995 D1 1.09821 -0.00004 0.00047 -0.00206 -0.00159 1.09662 D2 -3.14046 -0.00003 0.00045 -0.00149 -0.00104 -3.14150 D3 -1.01452 -0.00006 0.00061 -0.00252 -0.00192 -1.01643 D4 -3.14124 0.00001 0.00036 -0.00090 -0.00054 3.14141 D5 -1.09672 0.00001 0.00034 -0.00033 0.00001 -1.09671 D6 1.02922 -0.00002 0.00050 -0.00136 -0.00086 1.02836 D7 -1.02892 0.00004 0.00017 0.00007 0.00024 -1.02868 D8 1.01560 0.00005 0.00015 0.00064 0.00079 1.01638 D9 3.14154 0.00002 0.00030 -0.00039 -0.00008 3.14145 D10 3.03388 0.00012 0.00282 0.00378 0.00659 3.04048 D11 -0.12405 0.00007 0.00154 0.00349 0.00503 -0.11902 D12 0.96828 -0.00002 0.00306 0.00174 0.00480 0.97309 D13 -2.18965 -0.00007 0.00178 0.00146 0.00324 -2.18641 D14 -1.12800 0.00003 0.00308 0.00173 0.00481 -1.12319 D15 1.99725 -0.00002 0.00180 0.00145 0.00324 2.00050 D16 1.12134 -0.00003 -0.00090 0.00183 0.00092 1.12227 D17 -2.00453 0.00003 0.00095 0.00236 0.00331 -2.00122 D18 -0.97521 0.00000 -0.00091 0.00207 0.00116 -0.97405 D19 2.18210 0.00007 0.00094 0.00260 0.00355 2.18564 D20 -3.04171 -0.00006 -0.00084 0.00104 0.00020 -3.04151 D21 0.11560 0.00001 0.00101 0.00158 0.00259 0.11818 D22 0.01990 -0.00006 -0.00012 -0.00138 -0.00150 0.01840 D23 -3.12739 0.00007 0.00104 0.00023 0.00127 -3.12612 D24 -3.13867 -0.00011 -0.00145 -0.00167 -0.00312 3.14140 D25 -0.00277 0.00002 -0.00029 -0.00006 -0.00035 -0.00312 D26 -0.01928 0.00005 -0.00053 0.00128 0.00075 -0.01853 D27 3.12771 -0.00007 -0.00181 0.00022 -0.00159 3.12612 D28 3.13864 0.00011 0.00140 0.00183 0.00323 -3.14132 D29 0.00244 -0.00001 0.00012 0.00077 0.00088 0.00333 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010259 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-2.067199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762941 -0.000670 -0.042034 2 1 0 -1.351989 0.550801 0.796838 3 1 0 -1.407532 0.470793 -0.953052 4 6 0 -1.233900 -1.460057 -0.008747 5 1 0 -1.589053 -1.931604 0.902279 6 1 0 -1.644709 -2.011601 -0.847618 7 6 0 -3.270616 0.038520 0.004392 8 1 0 -3.772199 -0.399743 -0.841866 9 6 0 0.273847 -1.498796 -0.055386 10 1 0 0.775362 -1.059548 0.790380 11 6 0 -3.979190 0.541423 0.992969 12 1 0 -3.514831 0.986703 1.853774 13 1 0 -5.052479 0.531950 0.982932 14 6 0 0.982365 -2.002243 -1.043733 15 1 0 0.517942 -2.448415 -1.904036 16 1 0 2.055656 -1.992462 -1.033973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.085608 1.752598 0.000000 4 C 1.552676 2.169438 2.156396 0.000000 5 H 2.156495 2.495927 3.040841 1.085568 0.000000 6 H 2.169514 3.058729 2.495926 1.084744 1.752609 7 C 1.508899 2.138114 2.138841 2.528659 2.741394 8 H 2.199115 3.073483 2.522270 2.874250 3.186654 9 C 2.528451 2.751449 2.740825 1.508966 2.138888 10 H 2.873520 2.668124 3.185361 2.199124 2.522591 11 C 2.505365 2.634528 3.225742 3.542029 3.440471 12 H 2.763713 2.446428 3.547554 3.828610 3.623600 13 H 3.486445 3.705215 4.127640 4.419623 4.250991 14 C 3.542090 3.918538 3.440311 2.505393 3.225546 15 H 3.828960 4.448219 3.624030 2.763679 3.547101 16 H 4.419600 4.629481 4.250629 3.486506 4.127551 6 7 8 9 10 6 H 0.000000 7 C 2.751816 0.000000 8 H 2.669145 1.076946 0.000000 9 C 2.138097 3.863953 4.265789 0.000000 10 H 3.073465 4.265380 4.876462 1.076929 0.000000 11 C 3.918609 1.316159 2.072501 4.832169 5.020947 12 H 4.447999 2.092583 3.042193 4.916978 4.870698 13 H 4.629629 2.091901 2.416000 5.794116 6.044309 14 C 2.634401 4.832301 5.021418 1.316164 2.072557 15 H 2.446198 4.917328 4.871403 2.092574 3.042218 16 H 3.705104 5.794158 6.044630 2.091933 2.416142 11 12 13 14 15 11 C 0.000000 12 H 1.074656 0.000000 13 H 1.073378 1.824699 0.000000 14 C 5.935943 6.128141 6.851923 0.000000 15 H 6.128292 6.494953 6.945988 1.074653 0.000000 16 H 6.851892 6.945849 7.808082 1.073379 1.824682 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 -0.543756 0.169106 -0.527597 2 1 0 -0.649081 1.246031 -0.604060 3 1 0 -0.209596 -0.199315 -1.492558 4 6 0 0.543754 -0.169115 0.527738 5 1 0 0.209849 0.199392 1.492708 6 1 0 0.649235 -1.246006 0.604224 7 6 0 -1.870248 -0.454258 -0.168972 8 1 0 -1.890714 -1.531002 -0.165043 9 6 0 1.870165 0.454297 0.168618 10 1 0 1.890268 1.531027 0.163646 11 6 0 -2.956227 0.219117 0.146449 12 1 0 -2.974630 1.293589 0.153941 13 1 0 -3.872990 -0.274223 0.407796 14 6 0 2.956276 -0.219143 -0.146229 15 1 0 2.974887 -1.293616 -0.152717 16 1 0 3.872977 0.274103 -0.407974 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9038400 1.3639059 1.3466976 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 213.0960860026 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) = -231.692535216 A.U. after 13 cycles Convg = 0.3366D-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 -0.000009988 0.000107268 -0.000003247 2 1 -0.000009501 0.000005051 0.000008271 3 1 -0.000030523 -0.000009547 0.000025149 4 6 0.000064007 -0.000083072 -0.000020965 5 1 0.000014918 0.000006092 -0.000002952 6 1 -0.000007161 -0.000008203 -0.000010707 7 6 -0.000023757 0.000015254 -0.000026113 8 1 0.000014670 0.000002881 -0.000003950 9 6 -0.000012051 -0.000025996 0.000005402 10 1 -0.000000498 -0.000011073 0.000013909 11 6 0.000023184 -0.000037938 0.000019806 12 1 0.000001211 0.000026156 -0.000015181 13 1 0.000002159 -0.000002242 0.000002080 14 6 -0.000021229 0.000031379 -0.000004188 15 1 -0.000002727 -0.000024853 0.000012760 16 1 -0.000002714 0.000008843 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107268 RMS 0.000026577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111405 RMS 0.000019173 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 1 2 3 4 5 6 Trust test= 9.77D-01 RLast= 1.48D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00196 0.00238 0.00240 0.01254 0.01728 Eigenvalues --- 0.02635 0.02681 0.02900 0.04042 0.04141 Eigenvalues --- 0.04356 0.05200 0.05351 0.08972 0.09302 Eigenvalues --- 0.12618 0.12899 0.14918 0.15985 0.16000 Eigenvalues --- 0.16010 0.16030 0.16133 0.20041 0.20840 Eigenvalues --- 0.21996 0.22996 0.27909 0.28512 0.29577 Eigenvalues --- 0.36924 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37258 0.37300 0.37431 Eigenvalues --- 0.53941 0.628351000.000001000.000001000.00000 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=-1.95107062D-07. Quartic linear search produced a step of -0.02232. Iteration 1 RMS(Cart)= 0.00065156 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 0.00001 0.00000 0.00000 0.00001 2.04991 R2 2.05150 -0.00004 0.00000 -0.00011 -0.00010 2.05140 R3 2.93413 0.00011 0.00000 0.00036 0.00036 2.93449 R4 2.85141 -0.00002 -0.00002 -0.00001 -0.00003 2.85138 R5 2.05143 -0.00001 0.00000 -0.00003 -0.00002 2.05140 R6 2.04987 0.00002 0.00000 0.00003 0.00004 2.04990 R7 2.85153 -0.00004 -0.00001 -0.00011 -0.00012 2.85141 R8 2.03513 0.00000 0.00000 -0.00002 -0.00002 2.03511 R9 2.48718 -0.00001 -0.00001 0.00002 0.00001 2.48719 R10 2.03510 0.00001 0.00000 0.00002 0.00002 2.03512 R11 2.48719 -0.00003 -0.00001 0.00000 -0.00001 2.48718 R12 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R13 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03081 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A1 1.87984 0.00000 -0.00003 0.00019 0.00016 1.88000 A2 1.90940 0.00001 0.00001 0.00007 0.00008 1.90948 A3 1.91935 0.00000 0.00002 -0.00007 -0.00005 1.91929 A4 1.89087 0.00001 0.00000 0.00007 0.00008 1.89095 A5 1.91948 -0.00001 -0.00003 -0.00003 -0.00006 1.91942 A6 1.94357 -0.00002 0.00002 -0.00021 -0.00019 1.94338 A7 1.89104 -0.00001 0.00001 -0.00011 -0.00010 1.89094 A8 1.90952 -0.00001 0.00001 -0.00001 0.00000 1.90952 A9 1.94327 0.00003 -0.00001 0.00014 0.00013 1.94340 A10 1.87993 0.00001 -0.00002 0.00009 0.00007 1.88000 A11 1.91950 -0.00002 -0.00001 -0.00013 -0.00014 1.91936 A12 1.91926 0.00000 0.00001 0.00002 0.00004 1.91929 A13 2.01598 0.00000 -0.00002 0.00002 0.00001 2.01598 A14 2.17847 -0.00003 0.00002 -0.00022 -0.00019 2.17828 A15 2.08860 0.00003 -0.00001 0.00019 0.00018 2.08878 A16 2.01592 0.00001 -0.00001 0.00004 0.00003 2.01595 A17 2.17842 -0.00002 0.00002 -0.00013 -0.00012 2.17830 A18 2.08871 0.00001 0.00000 0.00009 0.00009 2.08879 A19 2.12626 0.00000 0.00001 -0.00004 -0.00003 2.12623 A20 2.12695 0.00000 0.00001 -0.00001 -0.00001 2.12695 A21 2.02997 0.00000 -0.00002 0.00005 0.00003 2.03000 A22 2.12624 0.00000 0.00001 -0.00002 -0.00001 2.12623 A23 2.12700 0.00000 0.00001 -0.00006 -0.00005 2.12695 A24 2.02995 0.00000 -0.00002 0.00007 0.00005 2.03000 D1 1.09662 -0.00001 0.00004 -0.00015 -0.00011 1.09651 D2 -3.14150 -0.00001 0.00002 -0.00011 -0.00009 -3.14159 D3 -1.01643 0.00000 0.00004 0.00000 0.00004 -1.01639 D4 3.14141 0.00001 0.00001 0.00016 0.00017 3.14158 D5 -1.09671 0.00001 0.00000 0.00019 0.00019 -1.09652 D6 1.02836 0.00002 0.00002 0.00031 0.00032 1.02868 D7 -1.02868 -0.00001 -0.00001 0.00004 0.00003 -1.02865 D8 1.01638 -0.00001 -0.00002 0.00007 0.00005 1.01643 D9 3.14145 0.00000 0.00000 0.00018 0.00018 -3.14155 D10 3.04048 0.00000 -0.00015 0.00164 0.00150 3.04197 D11 -0.11902 0.00000 -0.00011 0.00123 0.00112 -0.11790 D12 0.97309 0.00001 -0.00011 0.00148 0.00137 0.97446 D13 -2.18641 0.00000 -0.00007 0.00106 0.00099 -2.18541 D14 -1.12319 0.00001 -0.00011 0.00154 0.00144 -1.12176 D15 2.00050 0.00000 -0.00007 0.00113 0.00106 2.00156 D16 1.12227 0.00000 -0.00002 -0.00020 -0.00022 1.12205 D17 -2.00122 0.00000 -0.00007 -0.00010 -0.00017 -2.00139 D18 -0.97405 0.00000 -0.00003 -0.00007 -0.00009 -0.97414 D19 2.18564 0.00000 -0.00008 0.00004 -0.00004 2.18560 D20 -3.04151 0.00000 0.00000 -0.00010 -0.00011 -3.04162 D21 0.11818 0.00000 -0.00006 0.00000 -0.00006 0.11812 D22 0.01840 0.00003 0.00003 0.00097 0.00100 0.01940 D23 -3.12612 0.00001 -0.00003 0.00029 0.00026 -3.12586 D24 3.14140 0.00002 0.00007 0.00054 0.00060 -3.14118 D25 -0.00312 0.00000 0.00001 -0.00014 -0.00013 -0.00325 D26 -0.01853 -0.00002 -0.00002 -0.00077 -0.00079 -0.01932 D27 3.12612 -0.00001 0.00004 -0.00026 -0.00023 3.12589 D28 -3.14132 -0.00002 -0.00007 -0.00067 -0.00074 3.14113 D29 0.00333 -0.00001 -0.00002 -0.00016 -0.00018 0.00315 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-9.860782D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762990 -0.000543 -0.041788 2 1 0 -1.352266 0.550606 0.797413 3 1 0 -1.407722 0.471342 -0.952577 4 6 0 -1.233827 -1.460102 -0.009112 5 1 0 -1.589089 -1.931980 0.901684 6 1 0 -1.644529 -2.011283 -0.848298 7 6 0 -3.270663 0.038274 0.004572 8 1 0 -3.772110 -0.400954 -0.841254 9 6 0 0.273865 -1.498951 -0.055410 10 1 0 0.775254 -1.059986 0.790590 11 6 0 -3.979187 0.541651 0.992952 12 1 0 -3.514763 0.988339 1.852991 13 1 0 -5.052470 0.531765 0.983179 14 6 0 0.982440 -2.002167 -1.043831 15 1 0 0.518062 -2.448630 -1.904010 16 1 0 2.055723 -1.992329 -1.033979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.085555 1.752662 0.000000 4 C 1.552866 2.169667 2.156581 0.000000 5 H 2.156578 2.496036 3.040911 1.085555 0.000000 6 H 2.169693 3.058931 2.496073 1.084763 1.752655 7 C 1.508885 2.138066 2.138745 2.528639 2.741241 8 H 2.199099 3.073490 2.522623 2.873523 3.185507 9 C 2.528674 2.751780 2.741295 1.508904 2.138725 10 H 2.873666 2.668407 3.185746 2.199096 2.522466 11 C 2.505233 2.634205 3.225285 3.542336 3.440894 12 H 2.763474 2.445864 3.546565 3.829486 3.625117 13 H 3.486343 3.704912 4.127347 4.419751 4.251081 14 C 3.542312 3.918887 3.440849 2.505259 3.225325 15 H 3.829386 4.448733 3.624927 2.763502 3.546679 16 H 4.419754 4.629785 4.251088 3.486368 4.127359 6 7 8 9 10 6 H 0.000000 7 C 2.751796 0.000000 8 H 2.668297 1.076936 0.000000 9 C 2.138082 3.863980 4.265333 0.000000 10 H 3.073479 4.265377 4.876039 1.076938 0.000000 11 C 3.918967 1.316165 2.072606 4.832347 5.021046 12 H 4.448873 2.092574 3.042256 4.917552 4.871200 13 H 4.629844 2.091899 2.416162 5.794163 6.044264 14 C 2.634252 4.832332 5.021022 1.316161 2.072614 15 H 2.445936 4.917500 4.871139 2.092569 3.042260 16 H 3.704957 5.794163 6.044275 2.091898 2.416178 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073372 1.824712 0.000000 14 C 5.936096 6.128584 6.851986 0.000000 15 H 6.128574 6.495498 6.946181 1.074656 0.000000 16 H 6.851982 6.946172 7.808097 1.073373 1.824710 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 -0.543940 0.169953 -0.527333 2 1 0 -0.649450 1.246990 -0.601996 3 1 0 -0.210141 -0.196992 -1.492920 4 6 0 0.543934 -0.170004 0.527348 5 1 0 0.210137 0.196951 1.492932 6 1 0 0.649474 -1.247034 0.602039 7 6 0 -1.870219 -0.454106 -0.169189 8 1 0 -1.890212 -1.530850 -0.165589 9 6 0 1.870229 0.454098 0.169258 10 1 0 1.890242 1.530846 0.165979 11 6 0 -2.956337 0.218902 0.146561 12 1 0 -2.975150 1.293370 0.153795 13 1 0 -3.872958 -0.274750 0.407794 14 6 0 2.956330 -0.218852 -0.146656 15 1 0 2.975119 -1.293318 -0.154158 16 1 0 3.872953 0.274842 -0.407807 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053795 1.3638456 1.3466152 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 213.0939594003 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 8 cycles Convg = 0.5030D-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 -0.000007922 0.000019467 -0.000008412 2 1 0.000002961 -0.000002537 -0.000005635 3 1 0.000006168 -0.000001015 -0.000001173 4 6 0.000021496 -0.000024469 0.000010473 5 1 -0.000008760 0.000001169 0.000000429 6 1 -0.000004501 0.000005145 0.000002128 7 6 -0.000008174 -0.000008953 0.000036134 8 1 0.000001703 0.000003116 -0.000000213 9 6 -0.000003592 0.000005360 -0.000023253 10 1 0.000000098 0.000000895 -0.000005021 11 6 0.000005942 0.000012265 -0.000032497 12 1 -0.000002107 -0.000012999 0.000002613 13 1 -0.000003499 0.000000167 0.000005287 14 6 -0.000003884 -0.000008030 0.000026625 15 1 0.000001400 0.000011686 -0.000003256 16 1 0.000002670 -0.000001268 -0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036134 RMS 0.000011547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018869 RMS 0.000005733 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 1 2 3 4 5 6 7 Trust test= 7.27D-01 RLast= 3.60D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00204 0.00239 0.00242 0.01266 0.01824 Eigenvalues --- 0.02634 0.02681 0.03152 0.04072 0.04304 Eigenvalues --- 0.04459 0.05216 0.05346 0.08945 0.09437 Eigenvalues --- 0.12616 0.12936 0.14921 0.15914 0.15989 Eigenvalues --- 0.16000 0.16011 0.16153 0.19766 0.20998 Eigenvalues --- 0.22006 0.23071 0.27612 0.27993 0.28843 Eigenvalues --- 0.36791 0.37175 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37274 0.37295 0.37522 Eigenvalues --- 0.53959 0.626551000.000001000.000001000.00000 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=-1.13404035D-08. Quartic linear search produced a step of -0.21413. Iteration 1 RMS(Cart)= 0.00019677 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R2 2.05140 0.00000 0.00002 -0.00002 0.00000 2.05140 R3 2.93449 0.00001 -0.00008 0.00014 0.00006 2.93455 R4 2.85138 0.00001 0.00001 0.00000 0.00000 2.85138 R5 2.05140 0.00000 0.00001 0.00000 0.00000 2.05141 R6 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R7 2.85141 0.00000 0.00003 -0.00005 -0.00002 2.85139 R8 2.03511 0.00000 0.00000 -0.00001 0.00000 2.03511 R9 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R10 2.03512 0.00000 0.00000 0.00000 -0.00001 2.03511 R11 2.48718 -0.00002 0.00000 -0.00003 -0.00003 2.48715 R12 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R13 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R14 2.03081 0.00000 0.00000 0.00000 -0.00001 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 A1 1.88000 0.00000 -0.00003 0.00001 -0.00002 1.87998 A2 1.90948 0.00000 -0.00002 0.00000 -0.00001 1.90947 A3 1.91929 0.00000 0.00001 0.00003 0.00004 1.91933 A4 1.89095 0.00000 -0.00002 0.00000 -0.00001 1.89093 A5 1.91942 0.00000 0.00001 0.00001 0.00002 1.91944 A6 1.94338 0.00000 0.00004 -0.00006 -0.00001 1.94337 A7 1.89094 0.00000 0.00002 -0.00004 -0.00002 1.89092 A8 1.90952 0.00000 0.00000 -0.00005 -0.00005 1.90947 A9 1.94340 -0.00001 -0.00003 0.00002 -0.00001 1.94339 A10 1.88000 0.00000 -0.00001 0.00000 -0.00002 1.87998 A11 1.91936 0.00001 0.00003 0.00003 0.00006 1.91942 A12 1.91929 0.00001 -0.00001 0.00005 0.00004 1.91933 A13 2.01598 -0.00001 0.00000 -0.00003 -0.00003 2.01595 A14 2.17828 0.00001 0.00004 0.00001 0.00005 2.17833 A15 2.08878 -0.00001 -0.00004 0.00003 -0.00001 2.08877 A16 2.01595 0.00000 -0.00001 0.00000 -0.00001 2.01594 A17 2.17830 0.00001 0.00003 0.00001 0.00004 2.17834 A18 2.08879 -0.00001 -0.00002 -0.00001 -0.00003 2.08877 A19 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A20 2.12695 0.00001 0.00000 0.00004 0.00004 2.12698 A21 2.03000 0.00000 -0.00001 -0.00002 -0.00002 2.02998 A22 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A23 2.12695 0.00001 0.00001 0.00002 0.00003 2.12698 A24 2.03000 0.00000 -0.00001 -0.00001 -0.00002 2.02998 D1 1.09651 0.00000 0.00002 0.00002 0.00005 1.09656 D2 -3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14159 D3 -1.01639 0.00000 -0.00001 0.00001 0.00000 -1.01639 D4 3.14158 0.00000 -0.00004 0.00005 0.00001 3.14159 D5 -1.09652 0.00000 -0.00004 -0.00001 -0.00005 -1.09656 D6 1.02868 0.00000 -0.00007 0.00003 -0.00004 1.02864 D7 -1.02865 0.00000 -0.00001 0.00003 0.00002 -1.02863 D8 1.01643 0.00000 -0.00001 -0.00003 -0.00004 1.01640 D9 -3.14155 0.00000 -0.00004 0.00001 -0.00003 -3.14158 D10 3.04197 0.00000 -0.00032 -0.00018 -0.00050 3.04148 D11 -0.11790 0.00000 -0.00024 -0.00004 -0.00028 -0.11818 D12 0.97446 0.00000 -0.00029 -0.00022 -0.00051 0.97395 D13 -2.18541 0.00000 -0.00021 -0.00008 -0.00029 -2.18570 D14 -1.12176 0.00000 -0.00031 -0.00019 -0.00050 -1.12226 D15 2.00156 0.00000 -0.00023 -0.00005 -0.00028 2.00128 D16 1.12205 0.00000 0.00005 0.00011 0.00016 1.12221 D17 -2.00139 0.00000 0.00004 0.00006 0.00009 -2.00130 D18 -0.97414 0.00000 0.00002 0.00013 0.00015 -0.97399 D19 2.18560 0.00000 0.00001 0.00008 0.00009 2.18569 D20 -3.04162 0.00000 0.00002 0.00009 0.00011 -3.04150 D21 0.11812 0.00000 0.00001 0.00004 0.00005 0.11817 D22 0.01940 -0.00001 -0.00021 -0.00014 -0.00035 0.01905 D23 -3.12586 0.00000 -0.00006 0.00002 -0.00003 -3.12589 D24 -3.14118 -0.00001 -0.00013 0.00001 -0.00012 -3.14130 D25 -0.00325 0.00000 0.00003 0.00017 0.00020 -0.00306 D26 -0.01932 0.00001 0.00017 0.00011 0.00028 -0.01904 D27 3.12589 0.00000 0.00005 -0.00006 -0.00001 3.12588 D28 3.14113 0.00001 0.00016 0.00005 0.00021 3.14134 D29 0.00315 0.00000 0.00004 -0.00011 -0.00007 0.00308 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.142081D-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) 1.0856 -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) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4054 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9674 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3432 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9744 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3476 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.343 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4076 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3489 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7158 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9715 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9675 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5073 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.8063 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6781 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5054 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.8074 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6791 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8239 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.865 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3107 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8239 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8652 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8253 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.2349 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.9994 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8258 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.9392 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9373 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2374 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -179.9975 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.2922 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.7551 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 55.8323 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -125.215 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.272 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.6807 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.2886 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.6715 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.8142 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 125.2257 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2719 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 6.768 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 1.1117 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.0984 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9762 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1864 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -1.107 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.1002 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9733 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762990 -0.000543 -0.041788 2 1 0 -1.352266 0.550606 0.797413 3 1 0 -1.407722 0.471342 -0.952577 4 6 0 -1.233827 -1.460102 -0.009112 5 1 0 -1.589089 -1.931980 0.901684 6 1 0 -1.644529 -2.011283 -0.848298 7 6 0 -3.270663 0.038274 0.004572 8 1 0 -3.772110 -0.400954 -0.841254 9 6 0 0.273865 -1.498951 -0.055410 10 1 0 0.775254 -1.059986 0.790590 11 6 0 -3.979187 0.541651 0.992952 12 1 0 -3.514763 0.988339 1.852991 13 1 0 -5.052470 0.531765 0.983179 14 6 0 0.982440 -2.002167 -1.043831 15 1 0 0.518062 -2.448630 -1.904010 16 1 0 2.055723 -1.992329 -1.033979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084766 0.000000 3 H 1.085555 1.752662 0.000000 4 C 1.552866 2.169667 2.156581 0.000000 5 H 2.156578 2.496036 3.040911 1.085555 0.000000 6 H 2.169693 3.058931 2.496073 1.084763 1.752655 7 C 1.508885 2.138066 2.138745 2.528639 2.741241 8 H 2.199099 3.073490 2.522623 2.873523 3.185507 9 C 2.528674 2.751780 2.741295 1.508904 2.138725 10 H 2.873666 2.668407 3.185746 2.199096 2.522466 11 C 2.505233 2.634205 3.225285 3.542336 3.440894 12 H 2.763474 2.445864 3.546565 3.829486 3.625117 13 H 3.486343 3.704912 4.127347 4.419751 4.251081 14 C 3.542312 3.918887 3.440849 2.505259 3.225325 15 H 3.829386 4.448733 3.624927 2.763502 3.546679 16 H 4.419754 4.629785 4.251088 3.486368 4.127359 6 7 8 9 10 6 H 0.000000 7 C 2.751796 0.000000 8 H 2.668297 1.076936 0.000000 9 C 2.138082 3.863980 4.265333 0.000000 10 H 3.073479 4.265377 4.876039 1.076938 0.000000 11 C 3.918967 1.316165 2.072606 4.832347 5.021046 12 H 4.448873 2.092574 3.042256 4.917552 4.871200 13 H 4.629844 2.091899 2.416162 5.794163 6.044264 14 C 2.634252 4.832332 5.021022 1.316161 2.072614 15 H 2.445936 4.917500 4.871139 2.092569 3.042260 16 H 3.704957 5.794163 6.044275 2.091898 2.416178 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073372 1.824712 0.000000 14 C 5.936096 6.128584 6.851986 0.000000 15 H 6.128574 6.495498 6.946181 1.074656 0.000000 16 H 6.851982 6.946172 7.808097 1.073373 1.824710 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 -0.543940 0.169953 -0.527333 2 1 0 -0.649450 1.246990 -0.601996 3 1 0 -0.210141 -0.196992 -1.492920 4 6 0 0.543934 -0.170004 0.527348 5 1 0 0.210137 0.196951 1.492932 6 1 0 0.649474 -1.247034 0.602039 7 6 0 -1.870219 -0.454106 -0.169189 8 1 0 -1.890212 -1.530850 -0.165589 9 6 0 1.870229 0.454098 0.169258 10 1 0 1.890242 1.530846 0.165979 11 6 0 -2.956337 0.218902 0.146561 12 1 0 -2.975150 1.293370 0.153795 13 1 0 -3.872958 -0.274750 0.407794 14 6 0 2.956330 -0.218852 -0.146656 15 1 0 2.975119 -1.293318 -0.154158 16 1 0 3.872953 0.274842 -0.407807 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053795 1.3638456 1.3466152 ********************************************************************** 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 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 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 0.33425 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43786 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85538 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98692 0.99996 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21503 1.27302 1.30310 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62116 1.66279 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81097 1.98569 2.16360 2.22781 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462930 0.391655 0.382646 0.234607 -0.049128 -0.043498 2 H 0.391655 0.499274 -0.022573 -0.043501 -0.001045 0.002813 3 H 0.382646 -0.022573 0.500986 -0.049126 0.003367 -0.001045 4 C 0.234607 -0.043501 -0.049126 5.462933 0.382647 0.391654 5 H -0.049128 -0.001045 0.003367 0.382647 0.500992 -0.022575 6 H -0.043498 0.002813 -0.001045 0.391654 -0.022575 0.499272 7 C 0.273830 -0.049634 -0.045513 -0.082168 0.000961 -0.000106 8 H -0.040148 0.002211 -0.000551 -0.000140 0.000209 0.001404 9 C -0.082160 -0.000105 0.000961 0.273838 -0.045516 -0.049631 10 H -0.000138 0.001403 0.000209 -0.040149 -0.000552 0.002211 11 C -0.080096 0.001784 0.000949 0.000762 0.000917 0.000182 12 H -0.001949 0.002263 0.000058 0.000056 0.000061 0.000003 13 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 14 C 0.000762 0.000182 0.000918 -0.080093 0.000950 0.001784 15 H 0.000056 0.000003 0.000061 -0.001950 0.000058 0.002262 16 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 7 8 9 10 11 12 1 C 0.273830 -0.040148 -0.082160 -0.000138 -0.080096 -0.001949 2 H -0.049634 0.002211 -0.000105 0.001403 0.001784 0.002263 3 H -0.045513 -0.000551 0.000961 0.000209 0.000949 0.000058 4 C -0.082168 -0.000140 0.273838 -0.040149 0.000762 0.000056 5 H 0.000961 0.000209 -0.045516 -0.000552 0.000917 0.000061 6 H -0.000106 0.001404 -0.049631 0.002211 0.000182 0.000003 7 C 5.268841 0.398238 0.004459 -0.000032 0.544575 -0.054801 8 H 0.398238 0.459302 -0.000032 0.000000 -0.040979 0.002309 9 C 0.004459 -0.000032 5.268827 0.398238 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398238 0.459305 0.000002 0.000000 11 C 0.544575 -0.040979 -0.000055 0.000002 5.195555 0.399800 12 H -0.054801 0.002309 -0.000001 0.000000 0.399800 0.469526 13 H -0.051143 -0.002115 0.000001 0.000000 0.396009 -0.021667 14 C -0.000055 0.000002 0.544573 -0.040979 0.000000 0.000000 15 H -0.000001 0.000000 -0.054801 0.002309 0.000000 0.000000 16 H 0.000001 0.000000 -0.051143 -0.002115 0.000000 0.000000 13 14 15 16 1 C 0.002628 0.000762 0.000056 -0.000070 2 H 0.000055 0.000182 0.000003 0.000000 3 H -0.000059 0.000918 0.000061 -0.000010 4 C -0.000070 -0.080093 -0.001950 0.002628 5 H -0.000010 0.000950 0.000058 -0.000059 6 H 0.000000 0.001784 0.002262 0.000055 7 C -0.051143 -0.000055 -0.000001 0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544573 -0.054801 -0.051143 10 H 0.000000 -0.040979 0.002309 -0.002115 11 C 0.396009 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.466153 0.000000 0.000000 0.000000 14 C 0.000000 5.195555 0.399800 0.396009 15 H 0.000000 0.399800 0.469525 -0.021667 16 H 0.000000 0.396009 -0.021667 0.466152 Mulliken atomic charges: 1 1 C -0.451927 2 H 0.215215 3 H 0.228723 4 C -0.451927 5 H 0.228721 6 H 0.215213 7 C -0.207452 8 H 0.220290 9 C -0.207451 10 H 0.220289 11 C -0.419406 12 H 0.204342 13 H 0.210218 14 C -0.419408 15 H 0.204343 16 H 0.210219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007989 2 H 0.000000 3 H 0.000000 4 C -0.007994 5 H 0.000000 6 H 0.000000 7 C 0.012838 8 H 0.000000 9 C 0.012838 10 H 0.000000 11 C -0.004846 12 H 0.000000 13 H 0.000000 14 C -0.004847 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1946 ZZ= -42.0928 XY= -0.0376 XZ= -1.6267 YZ= 0.2391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8677 ZZ= -3.0305 XY= -0.0376 XZ= -1.6267 YZ= 0.2391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0010 XXZ= -0.0003 XZZ= 0.0003 YZZ= -0.0001 YYZ= 0.0004 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1578 YYYY= -93.2290 ZZZZ= -87.8153 XXXY= 3.9043 XXXZ= -36.2208 YYYX= -1.7146 YYYZ= 0.1296 ZZZX= -1.0228 ZZZY= 1.3282 XXYY= -183.2037 XXZZ= -217.8961 YYZZ= -33.4092 XXYZ= -1.2331 YYXZ= -0.6174 ZZXY= -0.2026 N-N= 2.130939594003D+02 E-N=-9.643627964693D+02 KE= 2.312827708849D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Cope Rearrangement Tutorial Anti2 Reactant||0,1|C, -1.762989824,-0.0005433507,-0.0417876131|H,-1.3522655884,0.5506063604, 0.7974125804|H,-1.4077217606,0.4713415983,-0.9525773988|C,-1.233827386 1,-1.4601018372,-0.0091115804|H,-1.5890892424,-1.9319803519,0.90168422 48|H,-1.6445293197,-2.0112833957,-0.8482978418|C,-3.2706625904,0.03827 39483,0.0045717961|H,-3.7721099194,-0.4009543542,-0.8412536585|C,0.273 8654287,-1.4989511074,-0.0554102125|H,0.775254175,-1.059986246,0.79058 95467|C,-3.9791873674,0.5416507944,0.9929515441|H,-3.5147633306,0.9883 394723,1.8529912188|H,-5.0524696924,0.5317649301,0.9831785353|C,0.9824 403124,-2.0021665996,-1.0438306898|H,0.5180618265,-2.4486295546,-1.904 0102397|H,2.0557234788,-1.9923289865,-1.0339794317||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6925353|RMSD=5.030e-009|RMSF=1.155e-005|Therm al=0.|Dipole=0.0000017,-0.000025,0.000017|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 12:09:15 2011.