Entering Link 1 = C:\G03W\l1.exe PID= 4972. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\react_anti.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.93671 1.4557 0. H -1.58004 1.96009 -0.87365 H -3.00671 1.45571 0. C -1.42339 0.00376 0. H -0.35339 0.00375 0. H -1.78006 -0.50063 0.87365 C -1.93674 -0.72219 -1.2574 H -1.58007 -1.731 -1.25741 C -1.42337 2.18165 1.2574 H -0.35337 2.17995 1.25838 C -3.47674 -0.7222 -1.25738 H -3.83341 0.20355 -1.65821 H -3.83339 -0.83796 -0.25524 C -1.93901 1.45732 2.51481 H -1.33818 0.59134 2.69917 H -2.95579 1.16037 2.36361 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(1,9) 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(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,11) 109.4713 estimate D2E/DX2 ! ! A16 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(1,9,14) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(7,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0001 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.9999 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0001 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.9999 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.9998 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -60.1111 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 179.8889 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 179.8889 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 59.8889 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 59.8889 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -60.1111 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 179.9987 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -60.0012 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 59.9988 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 179.9988 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -60.0013 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 59.9988 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 83.4116 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -36.5883 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -156.5884 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 83.4116 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 79.3178 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -40.6822 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -40.6822 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -160.6822 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 -1.936709 1.455696 0.000000 2 1 0 -1.580036 1.960094 -0.873652 3 1 0 -3.006709 1.455709 0.000000 4 6 0 -1.423393 0.003764 0.000000 5 1 0 -0.353393 0.003751 -0.000002 6 1 0 -1.780064 -0.500634 0.873653 7 6 0 -1.936739 -0.722193 -1.257403 8 1 0 -1.580066 -1.730997 -1.257414 9 6 0 -1.423367 2.181652 1.257405 10 1 0 -0.353368 2.179945 1.258383 11 6 0 -3.476739 -0.722201 -1.257383 12 1 0 -3.833415 0.203554 -1.658205 13 1 0 -3.833392 -0.837955 -0.255235 14 6 0 -1.939006 1.457323 2.514808 15 1 0 -1.338181 0.591344 2.699173 16 1 0 -2.955794 1.160371 2.363607 --------------------------------------------------------------------- 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 2.468847 1.070000 1.747303 7 C 2.514809 2.732978 2.732976 1.540000 2.148263 8 H 3.444314 3.710988 3.710997 2.148263 2.468838 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.148263 2.469538 3.024609 2.732077 2.513833 11 C 2.948888 3.307483 2.558366 2.514809 3.444314 12 H 2.813361 2.962883 2.236287 2.932195 3.860066 13 H 2.987204 3.645426 2.451418 2.565488 3.589430 14 C 2.514810 3.444314 2.732078 2.950076 3.309276 15 H 2.896701 3.833673 3.288867 2.763702 2.932681 16 H 2.590828 3.607231 2.382532 3.045100 3.700934 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468853 1.070000 0.000000 9 C 2.732976 3.875581 4.653783 0.000000 10 H 3.060879 4.154353 4.809313 1.070000 0.000000 11 C 2.732967 1.540000 2.148263 4.355785 4.950452 12 H 3.335032 2.148263 2.996782 4.268722 4.952104 13 H 2.367347 2.148263 2.622854 4.149016 4.848642 14 C 2.559736 4.356590 4.952159 1.540000 2.148263 15 H 2.172602 4.211668 4.594166 2.148263 2.359955 16 H 2.522151 4.206452 4.833677 2.148263 3.005607 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 4.619997 4.751291 4.065728 0.000000 15 H 4.685420 5.036201 4.122803 1.070000 0.000000 16 H 4.114247 4.226191 3.409079 1.070000 1.747303 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 -0.382800 -0.274973 0.786128 2 1 0 -0.125492 -1.008050 1.521851 3 1 0 -0.099012 0.695779 1.135420 4 6 0 0.358060 -0.584530 -0.527988 5 1 0 0.074273 -1.555283 -0.877279 6 1 0 0.100750 0.148546 -1.263713 7 6 0 1.877694 -0.552011 -0.280493 8 1 0 2.392447 -0.767115 -1.193542 9 6 0 -1.902435 -0.307488 0.538632 10 1 0 -2.185934 -1.277658 0.187494 11 6 0 2.286138 0.845157 0.222195 12 1 0 2.122789 0.906209 1.277889 13 1 0 1.697503 1.588670 -0.273383 14 6 0 -2.273139 0.749505 -0.518225 15 1 0 -2.047977 0.372506 -1.493967 16 1 0 -1.710456 1.642436 -0.342263 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4250832 1.8751661 1.8268147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3540565914 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) = -231.310777248 A.U. after 19 cycles Convg = 0.7798D-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 -- -11.21369 -11.21229 -11.20926 -11.19166 -11.18931 Alpha occ. eigenvalues -- -11.18906 -1.11848 -1.03270 -0.94543 -0.89117 Alpha occ. eigenvalues -- -0.79076 -0.76445 -0.66157 -0.61245 -0.59815 Alpha occ. eigenvalues -- -0.56989 -0.55879 -0.54187 -0.49610 -0.48545 Alpha occ. eigenvalues -- -0.48087 -0.30773 -0.26588 Alpha virt. eigenvalues -- 0.00219 0.05202 0.25647 0.28147 0.29881 Alpha virt. eigenvalues -- 0.30545 0.32560 0.34794 0.36106 0.36984 Alpha virt. eigenvalues -- 0.37441 0.40131 0.41085 0.45016 0.45428 Alpha virt. eigenvalues -- 0.46773 0.49215 0.89714 0.92493 0.94514 Alpha virt. eigenvalues -- 0.96200 0.97033 0.98745 0.99414 1.00889 Alpha virt. eigenvalues -- 1.01861 1.04433 1.05046 1.07381 1.09727 Alpha virt. eigenvalues -- 1.10764 1.15514 1.18586 1.25514 1.29307 Alpha virt. eigenvalues -- 1.35288 1.35327 1.37072 1.38719 1.42092 Alpha virt. eigenvalues -- 1.42552 1.44298 1.45678 1.49348 1.54006 Alpha virt. eigenvalues -- 1.77394 1.96489 2.13998 2.24230 2.29947 Alpha virt. eigenvalues -- 2.51323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583407 0.371316 0.371652 0.222322 -0.035296 -0.050003 2 H 0.371316 0.493122 -0.019601 -0.052632 -0.002249 0.003465 3 H 0.371652 -0.019601 0.488613 -0.047441 0.003367 -0.003056 4 C 0.222322 -0.052632 -0.047441 5.601063 0.359156 0.385302 5 H -0.035296 -0.002249 0.003367 0.359156 0.503990 -0.034877 6 H -0.050003 0.003465 -0.003056 0.385302 -0.034877 0.514677 7 C -0.087238 0.003878 -0.002408 0.225060 -0.038869 -0.051869 8 H 0.004224 -0.000107 0.000104 -0.059756 -0.000106 -0.003398 9 C 0.236304 -0.038591 -0.042489 -0.090371 0.000553 0.003557 10 H -0.065331 -0.000561 0.003313 0.001209 0.002875 0.000356 11 C -0.008974 -0.001838 0.008781 -0.101800 0.005795 -0.017025 12 H 0.000074 -0.000066 0.001023 -0.000991 -0.000057 -0.000249 13 H 0.001269 0.000126 -0.001089 0.009265 -0.000341 0.003428 14 C -0.105350 0.005357 -0.000452 -0.025974 0.000289 0.008240 15 H 0.007822 -0.000278 0.000056 0.000742 -0.000157 -0.001897 16 H -0.002014 0.000097 0.004059 -0.001340 0.000079 0.001201 7 8 9 10 11 12 1 C -0.087238 0.004224 0.236304 -0.065331 -0.008974 0.000074 2 H 0.003878 -0.000107 -0.038591 -0.000561 -0.001838 -0.000066 3 H -0.002408 0.000104 -0.042489 0.003313 0.008781 0.001023 4 C 0.225060 -0.059756 -0.090371 0.001209 -0.101800 -0.000991 5 H -0.038869 -0.000106 0.000553 0.002875 0.005795 -0.000057 6 H -0.051869 -0.003398 0.003557 0.000356 -0.017025 -0.000249 7 C 5.596091 0.373594 0.005181 -0.000126 0.356139 -0.064737 8 H 0.373594 0.522166 -0.000079 0.000001 -0.058000 0.003550 9 C 0.005181 -0.000079 5.453429 0.374198 0.000240 0.000025 10 H -0.000126 0.000001 0.374198 0.513498 -0.000003 -0.000001 11 C 0.356139 -0.058000 0.000240 -0.000003 5.547007 0.373195 12 H -0.064737 0.003550 0.000025 -0.000001 0.373195 0.531241 13 H -0.059449 -0.001335 -0.000020 0.000002 0.347022 -0.043179 14 C 0.000860 -0.000026 0.451185 -0.050547 -0.000087 -0.000005 15 H -0.000023 -0.000006 -0.051925 -0.001995 -0.000023 -0.000001 16 H -0.000029 0.000000 -0.060544 0.003819 -0.000035 -0.000008 13 14 15 16 1 C 0.001269 -0.105350 0.007822 -0.002014 2 H 0.000126 0.005357 -0.000278 0.000097 3 H -0.001089 -0.000452 0.000056 0.004059 4 C 0.009265 -0.025974 0.000742 -0.001340 5 H -0.000341 0.000289 -0.000157 0.000079 6 H 0.003428 0.008240 -0.001897 0.001201 7 C -0.059449 0.000860 -0.000023 -0.000029 8 H -0.001335 -0.000026 -0.000006 0.000000 9 C -0.000020 0.451185 -0.051925 -0.060544 10 H 0.000002 -0.050547 -0.001995 0.003819 11 C 0.347022 -0.000087 -0.000023 -0.000035 12 H -0.043179 -0.000005 -0.000001 -0.000008 13 H 0.498251 0.000209 -0.000005 0.000195 14 C 0.000209 5.419014 0.358742 0.373773 15 H -0.000005 0.358742 0.507330 -0.043753 16 H 0.000195 0.373773 -0.043753 0.535972 Mulliken atomic charges: 1 1 C -0.444184 2 H 0.238562 3 H 0.235568 4 C -0.423814 5 H 0.235848 6 H 0.242148 7 C -0.256055 8 H 0.219176 9 C -0.240653 10 H 0.219291 11 C -0.450394 12 H 0.200188 13 H 0.245650 14 C -0.435230 15 H 0.225371 16 H 0.188528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029946 2 H 0.000000 3 H 0.000000 4 C 0.054181 5 H 0.000000 6 H 0.000000 7 C -0.036879 8 H 0.000000 9 C -0.021362 10 H 0.000000 11 C -0.004556 12 H 0.000000 13 H 0.000000 14 C -0.021330 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 733.2332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1268 Y= -0.5413 Z= -1.0158 Tot= 1.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4062 YY= -39.6187 ZZ= -39.0962 XY= 1.4286 XZ= 0.0594 YZ= 0.5324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3658 YY= 4.4216 ZZ= 4.9442 XY= 1.4286 XZ= 0.0594 YZ= 0.5324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7856 YYY= -1.4635 ZZZ= -2.6992 XYY= -2.4585 XXY= -12.3663 XXZ= -3.1773 XZZ= 2.6035 YZZ= -0.7279 YYZ= -0.5573 XYZ= 0.2921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.9437 YYYY= -160.9786 ZZZZ= -138.5299 XXXY= 4.4507 XXXZ= -8.2154 YYYX= 3.7883 YYYZ= 1.6529 ZZZX= 3.9221 ZZZY= 0.6926 XXYY= -169.0964 XXZZ= -152.8204 YYZZ= -49.9235 XXYZ= 6.5871 YYXZ= -1.5759 ZZXY= 0.9539 N-N= 2.173540565914D+02 E-N=-9.714101810018D+02 KE= 2.307345586059D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013214163 0.043631263 0.005105057 2 1 -0.000246324 0.000472057 -0.011373356 3 1 -0.008338557 0.000174799 -0.003114185 4 6 0.026412095 0.054713707 -0.047903988 5 1 0.010753149 0.000216647 0.005789785 6 1 -0.005616176 -0.010385720 0.001011989 7 6 -0.108206040 -0.048724058 0.033029690 8 1 0.005527670 -0.010756604 0.008872080 9 6 -0.019927969 -0.122256413 0.109089371 10 1 0.009143716 0.018140136 0.001595643 11 6 0.104164069 0.052883415 -0.016883210 12 1 -0.005602643 0.013062763 0.007814600 13 1 -0.029039960 -0.058134651 -0.006404708 14 6 0.023863246 0.046130701 -0.142358840 15 1 0.022839730 0.016220855 0.047056750 16 1 -0.012511843 0.004611105 0.008673320 ------------------------------------------------------------------- Cartesian Forces: Max 0.142358840 RMS 0.044796169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113675728 RMS 0.028564973 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 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.372301000.000001000.000001000.00000 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=-1.75698130D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.10775838 RMS(Int)= 0.00554786 Iteration 2 RMS(Cart)= 0.00542616 RMS(Int)= 0.00079918 Iteration 3 RMS(Cart)= 0.00001966 RMS(Int)= 0.00079895 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00943 0.00000 0.00644 0.00644 2.02845 R2 2.02201 0.00834 0.00000 0.00570 0.00570 2.02770 R3 2.91018 0.00618 0.00000 0.00502 0.00502 2.91520 R4 2.91018 0.00993 0.00000 0.00806 0.00806 2.91824 R5 2.02201 0.01075 0.00000 0.00734 0.00734 2.02935 R6 2.02201 0.00759 0.00000 0.00519 0.00519 2.02719 R7 2.91018 0.01383 0.00000 0.01123 0.01123 2.92141 R8 2.02201 0.01198 0.00000 0.00818 0.00818 2.03019 R9 2.91018 -0.06952 0.00000 -0.05646 -0.05646 2.85372 R10 2.02201 0.00912 0.00000 0.00623 0.00623 2.02823 R11 2.91018 -0.11368 0.00000 -0.09231 -0.09231 2.81786 R12 2.02201 0.01024 0.00000 0.00700 0.00700 2.02900 R13 2.02201 0.00997 0.00000 0.00681 0.00681 2.02882 R14 2.02201 0.00781 0.00000 0.00533 0.00533 2.02734 R15 2.02201 0.00938 0.00000 0.00641 0.00641 2.02842 A1 1.91063 -0.00140 0.00000 -0.00259 -0.00260 1.90803 A2 1.91063 -0.00523 0.00000 -0.00719 -0.00719 1.90344 A3 1.91063 0.00266 0.00000 0.00341 0.00341 1.91404 A4 1.91063 0.00144 0.00000 0.00209 0.00208 1.91271 A5 1.91063 0.00105 0.00000 0.00248 0.00247 1.91310 A6 1.91063 0.00149 0.00000 0.00182 0.00181 1.91245 A7 1.91063 -0.00907 0.00000 -0.00787 -0.00792 1.90272 A8 1.91063 -0.00178 0.00000 0.00007 0.00017 1.91080 A9 1.91063 0.02719 0.00000 0.02645 0.02646 1.93709 A10 1.91063 0.00283 0.00000 0.00025 0.00018 1.91082 A11 1.91063 -0.00385 0.00000 -0.00159 -0.00163 1.90901 A12 1.91063 -0.01533 0.00000 -0.01731 -0.01735 1.89328 A13 1.91063 -0.00053 0.00000 0.01391 0.01325 1.92389 A14 1.91063 0.08460 0.00000 0.08109 0.08024 1.99088 A15 1.91063 -0.02588 0.00000 -0.01781 -0.01958 1.89105 A16 1.91063 0.00615 0.00000 0.02359 0.02228 1.93291 A17 1.91063 0.07616 0.00000 0.07502 0.07370 1.98433 A18 1.91063 -0.01726 0.00000 -0.00530 -0.00772 1.90291 A19 1.91063 0.00607 0.00000 0.01287 0.01169 1.92233 A20 1.91063 0.05653 0.00000 0.06913 0.06800 1.97864 A21 1.91063 0.00276 0.00000 0.01527 0.01326 1.92389 A22 1.91063 0.04842 0.00000 0.06141 0.05986 1.97049 A23 1.91063 0.01717 0.00000 0.02658 0.02498 1.93562 A24 1.91063 0.00872 0.00000 0.02458 0.02188 1.93251 D1 1.04720 0.00569 0.00000 0.00878 0.00877 1.05596 D2 3.14159 0.00251 0.00000 0.00431 0.00428 -3.13732 D3 -1.04720 -0.00069 0.00000 -0.00065 -0.00062 -1.04782 D4 3.14159 0.00165 0.00000 0.00248 0.00247 -3.13913 D5 -1.04720 -0.00153 0.00000 -0.00200 -0.00202 -1.04922 D6 1.04719 -0.00474 0.00000 -0.00695 -0.00692 1.04027 D7 -1.04720 0.00473 0.00000 0.00790 0.00789 -1.03931 D8 1.04719 0.00155 0.00000 0.00342 0.00340 1.05060 D9 3.14159 -0.00166 0.00000 -0.00153 -0.00150 3.14009 D10 -1.04914 0.01450 0.00000 0.02557 0.02621 -1.02293 D11 3.13965 -0.01477 0.00000 -0.02832 -0.02896 3.11070 D12 3.13965 0.01395 0.00000 0.02515 0.02578 -3.11775 D13 1.04526 -0.01532 0.00000 -0.02875 -0.02938 1.01588 D14 1.04526 0.01063 0.00000 0.01997 0.02060 1.06586 D15 -1.04914 -0.01864 0.00000 -0.03393 -0.03457 -1.08370 D16 3.14157 -0.01113 0.00000 -0.01948 -0.01994 3.12163 D17 -1.04722 0.00865 0.00000 0.01689 0.01750 -1.02972 D18 1.04718 -0.01431 0.00000 -0.02507 -0.02560 1.02157 D19 3.14157 0.00547 0.00000 0.01130 0.01184 -3.12977 D20 -1.04722 -0.00603 0.00000 -0.01379 -0.01441 -1.06163 D21 1.04718 0.01375 0.00000 0.02258 0.02303 1.07021 D22 1.45581 -0.03056 0.00000 -0.06442 -0.06344 1.39237 D23 -0.63859 -0.07228 0.00000 -0.13332 -0.13387 -0.77246 D24 -2.73298 0.00475 0.00000 -0.00862 -0.00807 -2.74105 D25 1.45581 -0.03697 0.00000 -0.07753 -0.07850 1.37730 D26 1.38436 0.06555 0.00000 0.11632 0.11728 1.50164 D27 -0.71004 0.01471 0.00000 0.03233 0.03126 -0.67878 D28 -0.71004 0.02195 0.00000 0.04472 0.04580 -0.66424 D29 -2.80443 -0.02889 0.00000 -0.03926 -0.04022 -2.84466 Item Value Threshold Converged? Maximum Force 0.113676 0.000450 NO RMS Force 0.028565 0.000300 NO Maximum Displacement 0.363792 0.001800 NO RMS Displacement 0.107245 0.001200 NO Predicted change in Energy=-6.138929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940430 1.461802 0.024219 2 1 0 -1.586977 1.974925 -0.849840 3 1 0 -3.013293 1.476253 0.034869 4 6 0 -1.443151 0.001969 -0.013057 5 1 0 -0.369300 -0.001822 -0.020975 6 1 0 -1.796362 -0.518584 0.855878 7 6 0 -1.967958 -0.729821 -1.269641 8 1 0 -1.598529 -1.738351 -1.293647 9 6 0 -1.400028 2.160286 1.291045 10 1 0 -0.326871 2.177119 1.287461 11 6 0 -3.473900 -0.772563 -1.373498 12 1 0 -3.845387 0.162789 -1.747596 13 1 0 -3.957708 -1.020628 -0.447746 14 6 0 -1.872333 1.542722 2.563472 15 1 0 -1.258819 0.722426 2.882313 16 1 0 -2.899325 1.240700 2.484479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.073014 1.750931 0.000000 4 C 1.542656 2.147894 2.154334 0.000000 5 H 2.147716 2.465215 3.029607 1.073886 0.000000 6 H 2.152752 3.028350 2.476762 1.072745 1.752831 7 C 2.545200 2.763518 2.767894 1.545944 2.155192 8 H 3.477737 3.739722 3.755023 2.166280 2.479159 9 C 1.544267 2.157011 2.156039 2.522077 2.731027 10 H 2.170491 2.489338 3.045827 2.769243 2.541966 11 C 3.049186 3.373928 2.693108 2.564106 3.473024 12 H 2.907856 3.031537 2.365322 2.967360 3.884777 13 H 3.233361 3.841274 2.712795 2.749120 3.754567 14 C 2.541455 3.452380 2.774895 3.032593 3.365129 15 H 3.029847 3.950368 3.428465 2.989349 3.121676 16 H 2.649763 3.657735 2.463547 3.145248 3.771231 6 7 8 9 10 6 H 0.000000 7 C 2.142871 0.000000 8 H 2.479401 1.074331 0.000000 9 C 2.742771 3.902868 4.681817 0.000000 10 H 3.100400 4.205025 4.859027 1.073295 0.000000 11 C 2.801563 1.510124 2.110957 4.472397 5.068049 12 H 3.382432 2.133057 2.978049 4.382136 5.064489 13 H 2.573500 2.172369 2.606992 4.436591 5.139991 14 C 2.677804 4.457169 5.071270 1.491150 2.102169 15 H 2.436288 4.455404 4.858958 2.149306 2.351215 16 H 2.638929 4.340946 4.984080 2.125515 2.987850 11 12 13 14 15 11 C 0.000000 12 H 1.073702 0.000000 13 H 1.073603 1.761449 0.000000 14 C 4.839969 4.937861 4.470681 0.000000 15 H 5.025286 5.332878 4.627260 1.072821 0.000000 16 H 4.389459 4.468488 3.851198 1.073392 1.765826 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 -0.397798 -0.203388 0.797293 2 1 0 -0.141164 -0.887032 1.584041 3 1 0 -0.119658 0.791682 1.086830 4 6 0 0.363650 -0.601155 -0.484022 5 1 0 0.076824 -1.596660 -0.766744 6 1 0 0.115243 0.080717 -1.274039 7 6 0 1.892121 -0.552570 -0.257404 8 1 0 2.409741 -0.850636 -1.150385 9 6 0 -1.918435 -0.260786 0.534365 10 1 0 -2.220630 -1.255087 0.266028 11 6 0 2.409743 0.802579 0.162254 12 1 0 2.236695 0.955973 1.210758 13 1 0 1.991964 1.612454 -0.405362 14 6 0 -2.380769 0.688653 -0.518413 15 1 0 -2.301092 0.284654 -1.509059 16 1 0 -1.858996 1.623934 -0.446507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7812303 1.7628505 1.7280729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4079887667 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) = -231.372495839 A.U. after 15 cycles Convg = 0.8595D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012958636 0.040741739 0.005247364 2 1 -0.001111915 0.000618726 -0.008365540 3 1 -0.006832490 -0.000429112 -0.002853942 4 6 0.024719891 0.050627363 -0.044568391 5 1 0.007676987 -0.000530925 0.005361710 6 1 -0.004608318 -0.008716161 0.000215902 7 6 -0.107715413 -0.055650945 0.028153099 8 1 0.007334876 -0.007127173 0.012669218 9 6 -0.008205729 -0.107784780 0.104024675 10 1 0.006476257 0.015760982 -0.003809680 11 6 0.099874366 0.064235556 -0.001829327 12 1 -0.006625443 0.011424057 0.011728183 13 1 -0.020200966 -0.055871362 -0.018731003 14 6 0.011808785 0.025108439 -0.136489639 15 1 0.018915189 0.023989281 0.040370437 16 1 -0.008547441 0.003604313 0.008876934 ------------------------------------------------------------------- Cartesian Forces: Max 0.136489639 RMS 0.042406783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103296384 RMS 0.024954328 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= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.708 Quartic linear search produced a step of 1.41523. Iteration 1 RMS(Cart)= 0.14645115 RMS(Int)= 0.01051310 Iteration 2 RMS(Cart)= 0.01042432 RMS(Int)= 0.00268594 Iteration 3 RMS(Cart)= 0.00008015 RMS(Int)= 0.00268484 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00268484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00674 0.00911 0.00000 0.00911 2.03756 R2 2.02770 0.00680 0.00806 0.00000 0.00806 2.03576 R3 2.91520 0.00184 0.00710 0.00000 0.00710 2.92230 R4 2.91824 0.00001 0.01141 0.00000 0.01141 2.92965 R5 2.02935 0.00764 0.01039 0.00000 0.01039 2.03975 R6 2.02719 0.00592 0.00734 0.00000 0.00734 2.03453 R7 2.92141 0.00363 0.01590 0.00000 0.01590 2.93731 R8 2.03019 0.00893 0.01158 0.00000 0.01158 2.04178 R9 2.85372 -0.07280 -0.07990 0.00000 -0.07990 2.77382 R10 2.02823 0.00674 0.00881 0.00000 0.00881 2.03704 R11 2.81786 -0.10330 -0.13065 0.00000 -0.13065 2.68722 R12 2.02900 0.00816 0.00990 0.00000 0.00990 2.03890 R13 2.02882 0.00586 0.00964 0.00000 0.00964 2.03845 R14 2.02734 0.00447 0.00754 0.00000 0.00754 2.03488 R15 2.02842 0.00651 0.00907 0.00000 0.00907 2.03749 A1 1.90803 -0.00218 -0.00368 0.00000 -0.00371 1.90432 A2 1.90344 -0.00149 -0.01017 0.00000 -0.01017 1.89327 A3 1.91404 0.00414 0.00482 0.00000 0.00483 1.91887 A4 1.91271 0.00190 0.00294 0.00000 0.00291 1.91562 A5 1.91310 0.00307 0.00349 0.00000 0.00346 1.91656 A6 1.91245 -0.00545 0.00257 0.00000 0.00256 1.91500 A7 1.90272 -0.00516 -0.01120 0.00000 -0.01136 1.89136 A8 1.91080 -0.00021 0.00024 0.00000 0.00055 1.91135 A9 1.93709 0.01691 0.03744 0.00000 0.03746 1.97455 A10 1.91082 0.00128 0.00026 0.00000 0.00006 1.91087 A11 1.90901 -0.00108 -0.00230 0.00000 -0.00243 1.90658 A12 1.89328 -0.01183 -0.02456 0.00000 -0.02471 1.86857 A13 1.92389 -0.00273 0.01875 0.00000 0.01631 1.94019 A14 1.99088 0.06542 0.11356 0.00000 0.11053 2.10141 A15 1.89105 -0.01815 -0.02771 0.00000 -0.03340 1.85766 A16 1.93291 0.00334 0.03153 0.00000 0.02703 1.95994 A17 1.98433 0.05351 0.10430 0.00000 0.09965 2.08398 A18 1.90291 -0.01078 -0.01093 0.00000 -0.01860 1.88431 A19 1.92233 0.00599 0.01655 0.00000 0.01187 1.93419 A20 1.97864 0.04594 0.09624 0.00000 0.09191 2.07055 A21 1.92389 0.00038 0.01877 0.00000 0.01203 1.93592 A22 1.97049 0.03944 0.08472 0.00000 0.07868 2.04918 A23 1.93562 0.01662 0.03536 0.00000 0.02906 1.96467 A24 1.93251 0.00437 0.03096 0.00000 0.02203 1.95455 D1 1.05596 0.00404 0.01241 0.00000 0.01238 1.06834 D2 -3.13732 0.00236 0.00606 0.00000 0.00597 -3.13135 D3 -1.04782 -0.00186 -0.00088 0.00000 -0.00078 -1.04860 D4 -3.13913 0.00162 0.00349 0.00000 0.00347 -3.13566 D5 -1.04922 -0.00006 -0.00286 0.00000 -0.00294 -1.05216 D6 1.04027 -0.00428 -0.00979 0.00000 -0.00969 1.03058 D7 -1.03931 0.00320 0.01117 0.00000 0.01116 -1.02815 D8 1.05060 0.00151 0.00482 0.00000 0.00474 1.05534 D9 3.14009 -0.00271 -0.00212 0.00000 -0.00201 3.13809 D10 -1.02293 0.01431 0.03709 0.00000 0.03904 -0.98389 D11 3.11070 -0.01360 -0.04098 0.00000 -0.04293 3.06777 D12 -3.11775 0.01253 0.03649 0.00000 0.03844 -3.07930 D13 1.01588 -0.01538 -0.04158 0.00000 -0.04353 0.97235 D14 1.06586 0.01167 0.02915 0.00000 0.03109 1.09695 D15 -1.08370 -0.01624 -0.04892 0.00000 -0.05088 -1.13458 D16 3.12163 -0.01026 -0.02822 0.00000 -0.02965 3.09198 D17 -1.02972 0.01076 0.02477 0.00000 0.02675 -1.00297 D18 1.02157 -0.01383 -0.03623 0.00000 -0.03793 0.98365 D19 -3.12977 0.00719 0.01676 0.00000 0.01847 -3.11131 D20 -1.06163 -0.00774 -0.02039 0.00000 -0.02238 -1.08401 D21 1.07021 0.01327 0.03259 0.00000 0.03402 1.10423 D22 1.39237 -0.02875 -0.08978 0.00000 -0.08658 1.30579 D23 -0.77246 -0.06759 -0.18946 0.00000 -0.19080 -0.96326 D24 -2.74105 -0.00088 -0.01142 0.00000 -0.01008 -2.75113 D25 1.37730 -0.03972 -0.11110 0.00000 -0.11430 1.26301 D26 1.50164 0.05941 0.16598 0.00000 0.16837 1.67000 D27 -0.67878 0.01062 0.04423 0.00000 0.04078 -0.63800 D28 -0.66424 0.02511 0.06482 0.00000 0.06827 -0.59597 D29 -2.84466 -0.02369 -0.05693 0.00000 -0.05931 -2.90397 Item Value Threshold Converged? Maximum Force 0.103296 0.000450 NO RMS Force 0.024954 0.000300 NO Maximum Displacement 0.566822 0.001800 NO RMS Displacement 0.145860 0.001200 NO Predicted change in Energy=-7.377787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950301 1.468039 0.065140 2 1 0 -1.600789 1.993026 -0.809392 3 1 0 -3.026649 1.504234 0.091523 4 6 0 -1.478750 -0.001988 -0.024640 5 1 0 -0.399581 -0.012447 -0.043610 6 1 0 -1.828059 -0.544943 0.836936 7 6 0 -2.020263 -0.741418 -1.280038 8 1 0 -1.632474 -1.748265 -1.337280 9 6 0 -1.370951 2.126130 1.343701 10 1 0 -0.293847 2.166949 1.330528 11 6 0 -3.465224 -0.838671 -1.519184 12 1 0 -3.861556 0.104479 -1.861967 13 1 0 -4.089577 -1.261269 -0.747695 14 6 0 -1.776107 1.647717 2.620062 15 1 0 -1.142552 0.922222 3.101510 16 1 0 -2.813690 1.355430 2.642141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078229 0.000000 3 H 1.077279 1.756030 0.000000 4 C 1.546415 2.147280 2.162912 0.000000 5 H 2.146719 2.459928 3.036457 1.079387 0.000000 6 H 2.159331 3.033701 2.488250 1.076629 1.760530 7 C 2.587683 2.806181 2.817259 1.554355 2.164893 8 H 3.523124 3.778482 3.816274 2.190009 2.491319 9 C 1.550306 2.169413 2.167035 2.532364 2.727950 10 H 2.198527 2.513484 3.072869 2.818645 2.578604 11 C 3.182135 3.463875 2.876792 2.622934 3.501162 12 H 3.037422 3.128193 2.544112 3.010793 3.912208 13 H 3.561786 4.097354 3.079303 2.987477 3.958707 14 C 2.567149 3.451251 2.824527 3.131197 3.427261 15 H 3.189031 4.080656 3.598413 3.277194 3.364133 16 H 2.720121 3.713589 2.563815 3.276640 3.861641 6 7 8 9 10 6 H 0.000000 7 C 2.134743 0.000000 8 H 2.492680 1.080461 0.000000 9 C 2.756881 3.940616 4.718791 0.000000 10 H 3.154646 4.272489 4.923212 1.077958 0.000000 11 C 2.884075 1.467843 2.054123 4.623001 5.216535 12 H 3.441067 2.108210 2.945635 4.535030 5.212902 13 H 2.852831 2.199022 2.573350 4.820719 5.520801 14 C 2.826658 4.580214 5.216692 1.422015 2.032140 15 H 2.784023 4.768232 5.203304 2.142767 2.325085 16 H 2.800295 4.517720 5.183048 2.088401 2.954403 11 12 13 14 15 11 C 0.000000 12 H 1.078940 0.000000 13 H 1.078703 1.777319 0.000000 14 C 5.115525 5.178732 5.015588 0.000000 15 H 5.463182 5.718198 5.316856 1.076813 0.000000 16 H 4.749232 4.790605 4.468332 1.078192 1.786446 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 -0.423135 -0.043481 0.805271 2 1 0 -0.169836 -0.592134 1.698242 3 1 0 -0.155626 0.991401 0.939389 4 6 0 0.372905 -0.639953 -0.378765 5 1 0 0.083861 -1.673200 -0.496794 6 1 0 0.139905 -0.096818 -1.278680 7 6 0 1.912631 -0.558066 -0.182403 8 1 0 2.436045 -1.027006 -1.003092 9 6 0 -1.943474 -0.161203 0.525697 10 1 0 -2.266428 -1.186538 0.445810 11 6 0 2.565208 0.737768 0.040131 12 1 0 2.384407 1.090934 1.043474 13 1 0 2.408596 1.525790 -0.679657 14 6 0 -2.512285 0.563416 -0.557588 15 1 0 -2.632303 0.043622 -1.492969 16 1 0 -2.059719 1.533059 -0.689778 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4256820 1.6305112 1.6106939 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 213.3686807550 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) = -231.445650143 A.U. after 16 cycles Convg = 0.5364D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012608520 0.036727411 0.005590241 2 1 -0.002092421 0.000791583 -0.004059492 3 1 -0.004431929 -0.000723638 -0.002423916 4 6 0.022009589 0.043546327 -0.040071253 5 1 0.003316746 -0.001748295 0.004553539 6 1 -0.002874655 -0.006365430 -0.001279630 7 6 -0.098297266 -0.066181141 0.019045807 8 1 0.010197973 -0.002661305 0.018231798 9 6 0.013750626 -0.083594662 0.081667326 10 1 0.003574844 0.012607396 -0.011735930 11 6 0.083804687 0.078424064 0.017050007 12 1 -0.009417624 0.007597309 0.015145153 13 1 -0.005885947 -0.049180936 -0.031810317 14 6 -0.011231896 -0.003601269 -0.108571209 15 1 0.013962348 0.032101610 0.029201819 16 1 -0.003776554 0.002260978 0.009466057 ------------------------------------------------------------------- Cartesian Forces: Max 0.108571209 RMS 0.037104111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072794347 RMS 0.020002964 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00292. Iteration 1 RMS(Cart)= 0.13894116 RMS(Int)= 0.00972301 Iteration 2 RMS(Cart)= 0.00998104 RMS(Int)= 0.00300379 Iteration 3 RMS(Cart)= 0.00006308 RMS(Int)= 0.00300315 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00300315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03756 0.00300 0.00914 0.00000 0.00914 2.04670 R2 2.03576 0.00434 0.00808 0.00000 0.00808 2.04385 R3 2.92230 -0.00244 0.00712 0.00000 0.00712 2.92943 R4 2.92965 -0.01097 0.01145 0.00000 0.01145 2.94110 R5 2.03975 0.00325 0.01042 0.00000 0.01042 2.05017 R6 2.03453 0.00312 0.00736 0.00000 0.00736 2.04190 R7 2.93731 -0.00837 0.01594 0.00000 0.01594 2.95325 R8 2.04178 0.00517 0.01162 0.00000 0.01162 2.05339 R9 2.77382 -0.06994 -0.08013 0.00000 -0.08013 2.69369 R10 2.03704 0.00419 0.00884 0.00000 0.00884 2.04588 R11 2.68722 -0.07279 -0.13103 0.00000 -0.13103 2.55619 R12 2.03890 0.00529 0.00993 0.00000 0.00993 2.04883 R13 2.03845 -0.00008 0.00967 0.00000 0.00967 2.04812 R14 2.03488 -0.00036 0.00757 0.00000 0.00757 2.04245 R15 2.03749 0.00322 0.00910 0.00000 0.00910 2.04658 A1 1.90432 -0.00269 -0.00372 0.00000 -0.00375 1.90058 A2 1.89327 0.00200 -0.01020 0.00000 -0.01020 1.88306 A3 1.91887 0.00436 0.00485 0.00000 0.00486 1.92373 A4 1.91562 0.00229 0.00292 0.00000 0.00288 1.91850 A5 1.91656 0.00447 0.00347 0.00000 0.00344 1.92000 A6 1.91500 -0.01042 0.00256 0.00000 0.00255 1.91755 A7 1.89136 -0.00065 -0.01139 0.00000 -0.01157 1.87979 A8 1.91135 0.00184 0.00055 0.00000 0.00090 1.91225 A9 1.97455 0.00519 0.03757 0.00000 0.03757 2.01212 A10 1.91087 -0.00052 0.00006 0.00000 -0.00018 1.91070 A11 1.90658 0.00139 -0.00243 0.00000 -0.00258 1.90400 A12 1.86857 -0.00740 -0.02478 0.00000 -0.02494 1.84364 A13 1.94019 -0.00746 0.01636 0.00000 0.01338 1.95357 A14 2.10141 0.04196 0.11085 0.00000 0.10728 2.20869 A15 1.85766 -0.00579 -0.03349 0.00000 -0.03956 1.81810 A16 1.95994 -0.00168 0.02711 0.00000 0.02212 1.98206 A17 2.08398 0.02860 0.09994 0.00000 0.09462 2.17860 A18 1.88431 0.00060 -0.01866 0.00000 -0.02667 1.85764 A19 1.93419 0.00802 0.01190 0.00000 0.00595 1.94014 A20 2.07055 0.03164 0.09218 0.00000 0.08671 2.15726 A21 1.93592 -0.00234 0.01206 0.00000 0.00449 1.94041 A22 2.04918 0.02644 0.07891 0.00000 0.07141 2.12059 A23 1.96467 0.01658 0.02914 0.00000 0.02130 1.98597 A24 1.95455 -0.00021 0.02210 0.00000 0.01234 1.96689 D1 1.06834 0.00201 0.01242 0.00000 0.01238 1.08073 D2 -3.13135 0.00207 0.00598 0.00000 0.00588 -3.12547 D3 -1.04860 -0.00267 -0.00078 0.00000 -0.00067 -1.04927 D4 -3.13566 0.00128 0.00348 0.00000 0.00346 -3.13220 D5 -1.05216 0.00134 -0.00295 0.00000 -0.00305 -1.05521 D6 1.03058 -0.00340 -0.00972 0.00000 -0.00960 1.02099 D7 -1.02815 0.00167 0.01119 0.00000 0.01117 -1.01698 D8 1.05534 0.00173 0.00476 0.00000 0.00467 1.06001 D9 3.13809 -0.00300 -0.00201 0.00000 -0.00188 3.13621 D10 -0.98389 0.01366 0.03916 0.00000 0.04117 -0.94272 D11 3.06777 -0.01289 -0.04305 0.00000 -0.04505 3.02272 D12 -3.07930 0.01144 0.03856 0.00000 0.04056 -3.03874 D13 0.97235 -0.01510 -0.04365 0.00000 -0.04565 0.92670 D14 1.09695 0.01238 0.03118 0.00000 0.03318 1.13013 D15 -1.13458 -0.01417 -0.05103 0.00000 -0.05304 -1.18762 D16 3.09198 -0.00952 -0.02974 0.00000 -0.03123 3.06075 D17 -1.00297 0.01200 0.02682 0.00000 0.02895 -0.97402 D18 0.98365 -0.01311 -0.03804 0.00000 -0.03984 0.94380 D19 -3.11131 0.00841 0.01852 0.00000 0.02035 -3.09096 D20 -1.08401 -0.00907 -0.02244 0.00000 -0.02458 -1.10859 D21 1.10423 0.01244 0.03412 0.00000 0.03561 1.13983 D22 1.30579 -0.02557 -0.08684 0.00000 -0.08341 1.22237 D23 -0.96326 -0.06057 -0.19136 0.00000 -0.19230 -1.15556 D24 -2.75113 -0.00723 -0.01011 0.00000 -0.00917 -2.76030 D25 1.26301 -0.04223 -0.11463 0.00000 -0.11805 1.14496 D26 1.67000 0.05135 0.16886 0.00000 0.17057 1.84058 D27 -0.63800 0.00651 0.04090 0.00000 0.03730 -0.60071 D28 -0.59597 0.02768 0.06847 0.00000 0.07207 -0.52389 D29 -2.90397 -0.01717 -0.05949 0.00000 -0.06120 -2.96518 Item Value Threshold Converged? Maximum Force 0.072794 0.000450 NO RMS Force 0.020003 0.000300 NO Maximum Displacement 0.598572 0.001800 NO RMS Displacement 0.137613 0.001200 NO Predicted change in Energy=-5.596001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965209 1.472042 0.112254 2 1 0 -1.618453 2.007940 -0.762733 3 1 0 -3.044299 1.531527 0.154584 4 6 0 -1.522860 -0.006981 -0.028793 5 1 0 -0.438513 -0.025670 -0.058086 6 1 0 -1.869954 -0.571416 0.824712 7 6 0 -2.081020 -0.753964 -1.282902 8 1 0 -1.674379 -1.757689 -1.371776 9 6 0 -1.346960 2.088457 1.400690 10 1 0 -0.266436 2.150982 1.375094 11 6 0 -3.452369 -0.899869 -1.643441 12 1 0 -3.875776 0.045673 -1.963059 13 1 0 -4.167063 -1.473138 -1.064446 14 6 0 -1.680023 1.734389 2.663007 15 1 0 -1.023789 1.128143 3.271273 16 1 0 -2.723266 1.468797 2.781355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083065 0.000000 3 H 1.081556 1.761101 0.000000 4 C 1.550186 2.146558 2.171499 0.000000 5 H 2.145450 2.454456 3.043059 1.084903 0.000000 6 H 2.166193 3.039131 2.500105 1.080525 1.768105 7 C 2.629634 2.848273 2.866660 1.562791 2.174492 8 H 3.566243 3.814973 3.876260 2.211682 2.500607 9 C 1.556363 2.181878 2.178052 2.542680 2.724488 10 H 2.222961 2.533518 3.096755 2.864665 2.611787 11 C 3.304553 3.548838 3.051409 2.669708 3.515807 12 H 3.160968 3.222853 2.717265 3.046370 3.930494 13 H 3.860941 4.324853 3.431420 3.195936 4.124319 14 C 2.580019 3.437196 2.862619 3.209807 3.470375 15 H 3.314203 4.171436 3.736165 3.525339 3.571899 16 H 2.774664 3.751246 2.647058 3.393498 3.939029 6 7 8 9 10 6 H 0.000000 7 C 2.126008 0.000000 8 H 2.504007 1.086609 0.000000 9 C 2.771317 3.977420 4.752537 0.000000 10 H 3.207124 4.335478 4.980492 1.082634 0.000000 11 C 2.950203 1.425438 1.992713 4.757055 5.345036 12 H 3.489382 2.079226 2.906523 4.677893 5.348170 13 H 3.107850 2.217321 2.527627 5.168639 5.856662 14 C 2.955019 4.682190 5.336114 1.352678 1.957166 15 H 3.096798 5.039899 5.505379 2.127375 2.283699 16 H 2.952805 4.676679 5.362729 2.045588 2.911865 11 12 13 14 15 11 C 0.000000 12 H 1.084195 0.000000 13 H 1.083818 1.788614 0.000000 14 C 5.350329 5.391992 5.510672 0.000000 15 H 5.845104 6.058366 5.953595 1.080817 0.000000 16 H 5.071586 5.085570 5.052693 1.083006 1.801190 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 0.451841 -0.224901 0.756388 2 1 0 0.203561 0.031440 1.778971 3 1 0 0.197760 -1.261908 0.583691 4 6 0 -0.383181 0.686398 -0.179211 5 1 0 -0.093949 1.713558 0.016494 6 1 0 -0.167860 0.441555 -1.209368 7 6 0 -1.933255 0.554597 -0.030168 8 1 0 -2.463112 1.272116 -0.650762 9 6 0 1.969889 0.001500 0.498431 10 1 0 2.307989 0.998312 0.751713 11 6 0 -2.698761 -0.641956 -0.149063 12 1 0 -2.517146 -1.307519 0.687309 13 1 0 -2.805778 -1.196093 -1.074342 14 6 0 2.621334 -0.347222 -0.634596 15 1 0 2.924784 0.392372 -1.361977 16 1 0 2.246548 -1.254327 -1.092414 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2524551 1.5259656 1.5141830 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 212.0466427041 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) = -231.499886530 A.U. after 16 cycles Convg = 0.2887D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012594461 0.032779714 0.005988996 2 1 -0.002806118 0.000919904 0.000250209 3 1 -0.001839479 -0.000790963 -0.001965563 4 6 0.019047739 0.035636364 -0.035538292 5 1 -0.001021553 -0.003050453 0.003611302 6 1 -0.000994319 -0.003899826 -0.002582427 7 6 -0.077969502 -0.076448026 0.010804160 8 1 0.013667967 0.001050948 0.023899043 9 6 0.041789582 -0.056971844 0.033943898 10 1 0.001645822 0.009565432 -0.020168148 11 6 0.055664778 0.089697131 0.028325322 12 1 -0.012822646 0.002910322 0.016380657 13 1 0.009375191 -0.039311796 -0.038080649 14 6 -0.040829802 -0.028841663 -0.052094491 15 1 0.009592701 0.035949525 0.016899323 16 1 0.000094099 0.000805230 0.010326661 ------------------------------------------------------------------- Cartesian Forces: Max 0.089697131 RMS 0.031001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057366881 RMS 0.015495393 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.646 Quartic linear search produced a step of 1.00334. Iteration 1 RMS(Cart)= 0.12966612 RMS(Int)= 0.00876690 Iteration 2 RMS(Cart)= 0.00943010 RMS(Int)= 0.00278490 Iteration 3 RMS(Cart)= 0.00004923 RMS(Int)= 0.00278446 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00278446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04670 -0.00065 0.00917 0.00000 0.00917 2.05586 R2 2.04385 0.00171 0.00811 0.00000 0.00811 2.05196 R3 2.92943 -0.00549 0.00715 0.00000 0.00715 2.93657 R4 2.94110 -0.01994 0.01148 0.00000 0.01148 2.95258 R5 2.05017 -0.00107 0.01046 0.00000 0.01046 2.06063 R6 2.04190 0.00032 0.00739 0.00000 0.00739 2.04928 R7 2.95325 -0.01829 0.01600 0.00000 0.01600 2.96924 R8 2.05339 0.00219 0.01166 0.00000 0.01166 2.06505 R9 2.69369 -0.05737 -0.08040 0.00000 -0.08040 2.61329 R10 2.04588 0.00267 0.00887 0.00000 0.00887 2.05475 R11 2.55619 -0.01761 -0.13146 0.00000 -0.13146 2.42473 R12 2.04883 0.00272 0.00996 0.00000 0.00996 2.05879 R13 2.04812 -0.00573 0.00970 0.00000 0.00970 2.05782 R14 2.04245 -0.00483 0.00759 0.00000 0.00759 2.05004 R15 2.04658 0.00084 0.00913 0.00000 0.00913 2.05571 A1 1.90058 -0.00289 -0.00376 0.00000 -0.00378 1.89680 A2 1.88306 0.00460 -0.01024 0.00000 -0.01024 1.87283 A3 1.92373 0.00357 0.00487 0.00000 0.00488 1.92861 A4 1.91850 0.00257 0.00289 0.00000 0.00285 1.92135 A5 1.92000 0.00514 0.00345 0.00000 0.00342 1.92342 A6 1.91755 -0.01291 0.00256 0.00000 0.00255 1.92010 A7 1.87979 0.00323 -0.01161 0.00000 -0.01179 1.86800 A8 1.91225 0.00336 0.00091 0.00000 0.00126 1.91351 A9 2.01212 -0.00423 0.03770 0.00000 0.03769 2.04981 A10 1.91070 -0.00199 -0.00018 0.00000 -0.00041 1.91029 A11 1.90400 0.00272 -0.00259 0.00000 -0.00275 1.90125 A12 1.84364 -0.00322 -0.02502 0.00000 -0.02517 1.81846 A13 1.95357 -0.01314 0.01342 0.00000 0.01038 1.96396 A14 2.20869 0.02069 0.10764 0.00000 0.10412 2.31280 A15 1.81810 0.00864 -0.03969 0.00000 -0.04510 1.77300 A16 1.98206 -0.00729 0.02219 0.00000 0.01751 1.99957 A17 2.17860 0.00734 0.09494 0.00000 0.08989 2.26849 A18 1.85764 0.01477 -0.02676 0.00000 -0.03372 1.82392 A19 1.94014 0.01208 0.00597 0.00000 -0.00008 1.94006 A20 2.15726 0.01634 0.08700 0.00000 0.08141 2.23867 A21 1.94041 -0.00396 0.00450 0.00000 -0.00252 1.93789 A22 2.12059 0.01322 0.07165 0.00000 0.06419 2.18478 A23 1.98597 0.01777 0.02137 0.00000 0.01365 1.99962 A24 1.96689 -0.00312 0.01238 0.00000 0.00361 1.97050 D1 1.08073 0.00019 0.01242 0.00000 0.01240 1.09312 D2 -3.12547 0.00157 0.00590 0.00000 0.00579 -3.11969 D3 -1.04927 -0.00294 -0.00067 0.00000 -0.00056 -1.04984 D4 -3.13220 0.00086 0.00347 0.00000 0.00345 -3.12875 D5 -1.05521 0.00225 -0.00306 0.00000 -0.00316 -1.05837 D6 1.02099 -0.00227 -0.00963 0.00000 -0.00951 1.01148 D7 -1.01698 0.00061 0.01121 0.00000 0.01120 -1.00578 D8 1.06001 0.00199 0.00468 0.00000 0.00459 1.06460 D9 3.13621 -0.00252 -0.00189 0.00000 -0.00176 3.13445 D10 -0.94272 0.01252 0.04130 0.00000 0.04302 -0.89970 D11 3.02272 -0.01237 -0.04520 0.00000 -0.04691 2.97581 D12 -3.03874 0.01056 0.04070 0.00000 0.04242 -2.99633 D13 0.92670 -0.01432 -0.04581 0.00000 -0.04751 0.87919 D14 1.13013 0.01238 0.03329 0.00000 0.03499 1.16512 D15 -1.18762 -0.01250 -0.05321 0.00000 -0.05494 -1.24255 D16 3.06075 -0.00875 -0.03134 0.00000 -0.03263 3.02812 D17 -0.97402 0.01196 0.02905 0.00000 0.03097 -0.94305 D18 0.94380 -0.01212 -0.03998 0.00000 -0.04156 0.90224 D19 -3.09096 0.00859 0.02041 0.00000 0.02203 -3.06893 D20 -1.10859 -0.00941 -0.02467 0.00000 -0.02660 -1.13519 D21 1.13983 0.01129 0.03573 0.00000 0.03700 1.17683 D22 1.22237 -0.02260 -0.08369 0.00000 -0.08073 1.14164 D23 -1.15556 -0.05271 -0.19294 0.00000 -0.19332 -1.34888 D24 -2.76030 -0.01232 -0.00920 0.00000 -0.00882 -2.76912 D25 1.14496 -0.04243 -0.11845 0.00000 -0.12141 1.02355 D26 1.84058 0.04317 0.17114 0.00000 0.17192 2.01249 D27 -0.60071 0.00405 0.03742 0.00000 0.03442 -0.56629 D28 -0.52389 0.02792 0.07232 0.00000 0.07532 -0.44857 D29 -2.96518 -0.01120 -0.06141 0.00000 -0.06218 -3.02736 Item Value Threshold Converged? Maximum Force 0.057367 0.000450 NO RMS Force 0.015495 0.000300 NO Maximum Displacement 0.597458 0.001800 NO RMS Displacement 0.128037 0.001200 NO Predicted change in Energy=-3.300160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984319 1.474650 0.163487 2 1 0 -1.638628 2.020164 -0.711998 3 1 0 -3.065339 1.559004 0.221328 4 6 0 -1.574475 -0.012180 -0.026725 5 1 0 -0.485084 -0.040742 -0.064989 6 1 0 -1.921602 -0.596817 0.818082 7 6 0 -2.148593 -0.767067 -1.279474 8 1 0 -1.722520 -1.766395 -1.397651 9 6 0 -1.328150 2.048521 1.460150 10 1 0 -0.244674 2.130745 1.420190 11 6 0 -3.436092 -0.957014 -1.747081 12 1 0 -3.887115 -0.013183 -2.051543 13 1 0 -4.191213 -1.650771 -1.380607 14 6 0 -1.586537 1.803170 2.692794 15 1 0 -0.905601 1.329261 3.391796 16 1 0 -2.630427 1.577877 2.899973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087917 0.000000 3 H 1.085848 1.766146 0.000000 4 C 1.553968 2.145726 2.180098 0.000000 5 H 2.143903 2.448800 3.049407 1.090438 0.000000 6 H 2.173339 3.044636 2.512332 1.084434 1.775562 7 C 2.671033 2.889766 2.916065 1.571255 2.183983 8 H 3.606947 3.849050 3.934785 2.231283 2.507013 9 C 1.562440 2.194409 2.189094 2.553030 2.720631 10 H 2.244132 2.549817 3.117742 2.907587 2.641762 11 C 3.416271 3.628479 3.215966 2.705171 3.518158 12 H 3.277291 3.314298 2.883232 3.073790 3.939666 13 H 4.125878 4.520895 3.759847 3.371245 4.249522 14 C 2.581385 3.412098 2.890436 3.269775 3.495508 15 H 3.406867 4.225613 3.843061 3.732713 3.742073 16 H 2.813621 3.771687 2.713788 3.494121 4.001678 6 7 8 9 10 6 H 0.000000 7 C 2.116660 0.000000 8 H 2.513369 1.092777 0.000000 9 C 2.786081 4.013253 4.782901 0.000000 10 H 3.257946 4.394360 5.031099 1.087326 0.000000 11 C 3.000580 1.382892 1.927051 4.874730 5.454448 12 H 3.526842 2.046189 2.861258 4.809460 5.469619 13 H 3.331094 2.227882 2.471458 5.472824 6.141621 14 C 3.063780 4.764550 5.430656 1.283110 1.878144 15 H 3.371355 5.268812 5.761011 2.104076 2.228549 16 H 3.092894 4.816503 5.520691 1.997629 2.861335 11 12 13 14 15 11 C 0.000000 12 H 1.089466 0.000000 13 H 1.088949 1.795641 0.000000 14 C 5.545445 5.576785 5.941940 0.000000 15 H 6.167535 6.349922 6.515494 1.084834 0.000000 16 H 5.354426 5.350537 5.584227 1.087836 1.810725 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 -0.482663 -0.477777 -0.607133 2 1 0 -0.240274 -0.571686 -1.663537 3 1 0 -0.244398 -1.413873 -0.111128 4 6 0 0.393962 0.669166 -0.031921 5 1 0 0.106116 1.582973 -0.552647 6 1 0 0.197818 0.780874 1.028760 7 6 0 1.953847 0.502134 -0.119681 8 1 0 2.489644 1.398483 0.202252 9 6 0 -1.996450 -0.138578 -0.421083 10 1 0 -2.345131 0.708739 -1.006534 11 6 0 2.811458 -0.499094 0.297974 12 1 0 2.635355 -1.422654 -0.252446 13 1 0 3.165319 -0.706702 1.306682 14 6 0 -2.709212 -0.107355 0.645391 15 1 0 -3.173382 0.780659 1.061136 16 1 0 -2.416708 -0.827792 1.406180 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2757859 1.4469685 1.4331004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3488447139 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) = -231.530533218 A.U. after 15 cycles Convg = 0.5028D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012980119 0.029003109 0.006273001 2 1 -0.003281588 0.000984535 0.004510423 3 1 0.000868559 -0.000845391 -0.001505104 4 6 0.015892238 0.027280864 -0.030857921 5 1 -0.005299519 -0.004351669 0.002584975 6 1 0.000961501 -0.001313244 -0.003482862 7 6 -0.046101494 -0.085106591 0.006877754 8 1 0.017894346 0.004001243 0.029791450 9 6 0.074185175 -0.031156505 -0.049738554 10 1 0.000655944 0.006482604 -0.029331464 11 6 0.016283459 0.098066488 0.028296371 12 1 -0.016327857 -0.001933315 0.015783239 13 1 0.023551248 -0.028064937 -0.037342278 14 6 -0.074963985 -0.047711237 0.041555952 15 1 0.005613018 0.035625478 0.004973111 16 1 0.003049077 -0.000961433 0.011611908 ------------------------------------------------------------------- Cartesian Forces: Max 0.098066488 RMS 0.031828035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071700606 RMS 0.016821092 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00253 Eigenvalues --- 0.00993 0.01116 0.01448 0.01885 0.03561 Eigenvalues --- 0.04259 0.05217 0.05452 0.08704 0.09899 Eigenvalues --- 0.12451 0.13174 0.14297 0.14377 0.15303 Eigenvalues --- 0.16000 0.16001 0.16311 0.18793 0.21973 Eigenvalues --- 0.22192 0.22826 0.27871 0.28519 0.28519 Eigenvalues --- 0.28573 0.36870 0.37165 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.521341000.000001000.000001000.00000 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=-1.07329090D-01. Quartic linear search produced a step of 0.53254. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.06808260 RMS(Int)= 0.01431257 Iteration 2 RMS(Cart)= 0.01601959 RMS(Int)= 0.00251190 Iteration 3 RMS(Cart)= 0.00052391 RMS(Int)= 0.00245789 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00245789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 -0.00418 0.00488 -0.00678 -0.00190 2.05397 R2 2.05196 -0.00101 0.00432 -0.00305 0.00127 2.05323 R3 2.93657 -0.00783 0.00381 -0.01236 -0.00856 2.92802 R4 2.95258 -0.02764 0.00612 -0.03945 -0.03334 2.91925 R5 2.06063 -0.00527 0.00557 -0.00826 -0.00269 2.05794 R6 2.04928 -0.00231 0.00393 -0.00432 -0.00039 2.04890 R7 2.96924 -0.02663 0.00852 -0.03925 -0.03073 2.93851 R8 2.06505 0.00010 0.00621 -0.00314 0.00306 2.06811 R9 2.61329 -0.03351 -0.04282 -0.02941 -0.07223 2.54106 R10 2.05475 0.00222 0.00472 -0.00027 0.00445 2.05920 R11 2.42473 0.07170 -0.07001 0.11049 0.04048 2.46521 R12 2.05879 0.00067 0.00531 -0.00194 0.00337 2.06216 R13 2.05782 -0.01102 0.00516 -0.01424 -0.00908 2.04874 R14 2.05004 -0.00884 0.00404 -0.01142 -0.00738 2.04266 R15 2.05571 -0.00052 0.00486 -0.00322 0.00165 2.05736 A1 1.89680 -0.00293 -0.00202 -0.00304 -0.00511 1.89169 A2 1.87283 0.00677 -0.00545 0.01454 0.00909 1.88191 A3 1.92861 0.00230 0.00260 0.00207 0.00470 1.93331 A4 1.92135 0.00281 0.00152 0.00256 0.00410 1.92545 A5 1.92342 0.00548 0.00182 0.00852 0.01031 1.93373 A6 1.92010 -0.01427 0.00136 -0.02429 -0.02290 1.89720 A7 1.86800 0.00677 -0.00628 0.01790 0.01155 1.87955 A8 1.91351 0.00428 0.00067 0.00639 0.00708 1.92059 A9 2.04981 -0.01206 0.02007 -0.02805 -0.00799 2.04182 A10 1.91029 -0.00323 -0.00022 -0.00596 -0.00627 1.90402 A11 1.90125 0.00328 -0.00146 0.00779 0.00631 1.90756 A12 1.81846 0.00087 -0.01340 0.00179 -0.01165 1.80682 A13 1.96396 -0.01916 0.00553 -0.03004 -0.02730 1.93666 A14 2.31280 0.00072 0.05545 -0.01634 0.03706 2.34986 A15 1.77300 0.02503 -0.02402 0.07055 0.04415 1.81715 A16 1.99957 -0.01324 0.00932 -0.01908 -0.01343 1.98613 A17 2.26849 -0.01199 0.04787 -0.03091 0.01396 2.28245 A18 1.82392 0.03146 -0.01796 0.08043 0.05925 1.88317 A19 1.94006 0.01811 -0.00004 0.04644 0.04063 1.98069 A20 2.23867 0.00018 0.04335 -0.00305 0.03477 2.27344 A21 1.93789 -0.00432 -0.00134 0.00688 -0.00073 1.93716 A22 2.18478 0.00070 0.03418 0.00393 0.02937 2.21415 A23 1.99962 0.02045 0.00727 0.05144 0.04986 2.04948 A24 1.97050 -0.00486 0.00192 0.00718 -0.00019 1.97031 D1 1.09312 -0.00148 0.00660 -0.00411 0.00245 1.09558 D2 -3.11969 0.00087 0.00308 0.00252 0.00558 -3.11410 D3 -1.04984 -0.00292 -0.00030 -0.00942 -0.00972 -1.05956 D4 -3.12875 0.00049 0.00184 0.00211 0.00392 -3.12482 D5 -1.05837 0.00284 -0.00168 0.00874 0.00705 -1.05132 D6 1.01148 -0.00095 -0.00506 -0.00321 -0.00825 1.00323 D7 -1.00578 -0.00017 0.00597 -0.00146 0.00450 -1.00127 D8 1.06460 0.00218 0.00245 0.00517 0.00763 1.07223 D9 3.13445 -0.00161 -0.00094 -0.00678 -0.00767 3.12677 D10 -0.89970 0.01093 0.02291 0.03925 0.06213 -0.83757 D11 2.97581 -0.01171 -0.02498 -0.04420 -0.06913 2.90668 D12 -2.99633 0.00956 0.02259 0.03620 0.05872 -2.93760 D13 0.87919 -0.01308 -0.02530 -0.04724 -0.07254 0.80665 D14 1.16512 0.01183 0.01864 0.04336 0.06197 1.22710 D15 -1.24255 -0.01081 -0.02926 -0.04009 -0.06929 -1.31184 D16 3.02812 -0.00773 -0.01737 -0.02566 -0.04295 2.98517 D17 -0.94305 0.01102 0.01649 0.04030 0.05681 -0.88624 D18 0.90224 -0.01076 -0.02213 -0.03571 -0.05782 0.84442 D19 -3.06893 0.00800 0.01173 0.03025 0.04195 -3.02698 D20 -1.13519 -0.00897 -0.01416 -0.03332 -0.04750 -1.18268 D21 1.17683 0.00978 0.01970 0.03265 0.05227 1.22910 D22 1.14164 -0.02031 -0.04299 -0.10891 -0.15149 0.99015 D23 -1.34888 -0.04429 -0.10295 -0.20232 -0.30709 -1.65597 D24 -2.76912 -0.01635 -0.00470 -0.07653 -0.07941 -2.84852 D25 1.02355 -0.04034 -0.06466 -0.16993 -0.23500 0.78854 D26 2.01249 0.03499 0.09155 0.15700 0.25065 2.26315 D27 -0.56629 0.00306 0.01833 0.02735 0.04527 -0.52102 D28 -0.44857 0.02615 0.04011 0.10601 0.14653 -0.30204 D29 -3.02736 -0.00577 -0.03311 -0.02364 -0.05885 -3.08621 Item Value Threshold Converged? Maximum Force 0.071701 0.000450 NO RMS Force 0.016821 0.000300 NO Maximum Displacement 0.422055 0.001800 NO RMS Displacement 0.080594 0.001200 NO Predicted change in Energy=-5.815915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986003 1.456632 0.166059 2 1 0 -1.649647 2.006287 -0.709226 3 1 0 -3.066153 1.551117 0.235869 4 6 0 -1.586961 -0.028409 -0.024160 5 1 0 -0.499994 -0.075544 -0.071439 6 1 0 -1.931090 -0.616581 0.819156 7 6 0 -2.187301 -0.768590 -1.252869 8 1 0 -1.723364 -1.751192 -1.383119 9 6 0 -1.304805 1.992685 1.444738 10 1 0 -0.225411 2.109679 1.351853 11 6 0 -3.427233 -0.922929 -1.749745 12 1 0 -3.930051 0.021314 -1.965156 13 1 0 -4.146079 -1.721288 -1.603949 14 6 0 -1.579454 1.792564 2.704230 15 1 0 -0.888135 1.491652 3.478785 16 1 0 -2.618688 1.601825 2.966706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086913 0.000000 3 H 1.086520 1.762633 0.000000 4 C 1.549440 2.147844 2.179570 0.000000 5 H 2.147601 2.462213 3.053790 1.089015 0.000000 6 H 2.174343 3.048705 2.515454 1.084229 1.770287 7 C 2.646789 2.878292 2.893055 1.554993 2.173268 8 H 3.571984 3.818143 3.915284 2.198490 2.454575 9 C 1.544799 2.181436 2.181443 2.514377 2.687766 10 H 2.220869 2.507426 3.102777 2.884207 2.622281 11 C 3.377834 3.580894 3.192796 2.676642 3.479008 12 H 3.222040 3.273794 2.816226 3.043026 3.919290 13 H 4.230607 4.574660 3.906380 3.451182 4.283806 14 C 2.592382 3.420861 2.891605 3.280261 3.515594 15 H 3.490085 4.287678 3.906892 3.881954 3.900109 16 H 2.874890 3.822971 2.767718 3.559129 4.066049 6 7 8 9 10 6 H 0.000000 7 C 2.093332 0.000000 8 H 2.486063 1.094398 0.000000 9 C 2.755333 3.959864 4.710476 0.000000 10 H 3.259694 4.349486 4.962889 1.089682 0.000000 11 C 2.988569 1.344670 1.929663 4.817700 5.391501 12 H 3.486424 2.041685 2.889638 4.733455 5.393345 13 H 3.463811 2.206286 2.432942 5.582197 6.227737 14 C 3.079145 4.752644 5.411593 1.304531 1.939824 15 H 3.550497 5.402322 5.903538 2.135883 2.311925 16 H 3.163240 4.858989 5.564648 2.048279 2.931457 11 12 13 14 15 11 C 0.000000 12 H 1.091248 0.000000 13 H 1.084146 1.792707 0.000000 14 C 5.534084 5.519584 6.123326 0.000000 15 H 6.294025 6.407156 6.838960 1.080928 0.000000 16 H 5.410456 5.342373 5.853793 1.088707 1.808087 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 -0.470846 -0.480429 -0.598493 2 1 0 -0.223385 -0.591737 -1.650992 3 1 0 -0.243344 -1.414532 -0.092311 4 6 0 0.398134 0.667439 -0.025746 5 1 0 0.124355 1.582451 -0.548959 6 1 0 0.199380 0.791236 1.032896 7 6 0 1.940884 0.482541 -0.086884 8 1 0 2.457284 1.405822 0.193456 9 6 0 -1.960075 -0.109633 -0.422112 10 1 0 -2.290550 0.702598 -1.069007 11 6 0 2.790797 -0.492841 0.279740 12 1 0 2.571147 -1.457123 -0.181495 13 1 0 3.358432 -0.620229 1.194582 14 6 0 -2.718339 -0.110554 0.639413 15 1 0 -3.349520 0.695556 0.986117 16 1 0 -2.487133 -0.833180 1.420206 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5346655 1.4552510 1.4398317 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 212.0801739022 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) = -231.583556236 A.U. after 13 cycles Convg = 0.5217D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012991188 0.022167783 0.009014681 2 1 -0.001945214 0.000962413 0.003926928 3 1 0.001227772 -0.001356282 -0.000897919 4 6 0.008388533 0.024003719 -0.030132733 5 1 -0.004482011 -0.003179827 0.001666331 6 1 0.001585617 0.000745498 -0.001200575 7 6 -0.014854279 -0.082545970 0.008352847 8 1 0.012693901 0.004138485 0.023449322 9 6 0.060102666 -0.028509943 -0.016030590 10 1 -0.003910840 0.003788627 -0.018945995 11 6 -0.012243322 0.084809403 0.022307388 12 1 -0.012518393 -0.005194616 0.014017748 13 1 0.026001197 -0.017825052 -0.033154976 14 6 -0.057475396 -0.027516962 0.017087753 15 1 0.005123947 0.027506442 -0.003317057 16 1 0.005297009 -0.001993718 0.003856845 ------------------------------------------------------------------- Cartesian Forces: Max 0.084809403 RMS 0.025317821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037626573 RMS 0.011560942 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.12D-01 RLast= 5.79D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.519 Quartic linear search produced a step of 1.03706. Iteration 1 RMS(Cart)= 0.06710621 RMS(Int)= 0.01656292 Iteration 2 RMS(Cart)= 0.01779058 RMS(Int)= 0.00366748 Iteration 3 RMS(Cart)= 0.00065848 RMS(Int)= 0.00361203 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00361203 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00361203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05397 -0.00328 -0.00197 0.00000 -0.00197 2.05200 R2 2.05323 -0.00140 0.00132 0.00000 0.00132 2.05454 R3 2.92802 -0.00422 -0.00887 0.00000 -0.00887 2.91914 R4 2.91925 -0.01961 -0.03457 0.00000 -0.03457 2.88467 R5 2.05794 -0.00441 -0.00279 0.00000 -0.00279 2.05515 R6 2.04890 -0.00184 -0.00040 0.00000 -0.00040 2.04850 R7 2.93851 -0.01937 -0.03187 0.00000 -0.03187 2.90664 R8 2.06811 -0.00113 0.00318 0.00000 0.00318 2.07129 R9 2.54106 -0.00941 -0.07491 0.00000 -0.07491 2.46615 R10 2.05920 -0.00185 0.00462 0.00000 0.00462 2.06382 R11 2.46521 0.02723 0.04198 0.00000 0.04198 2.50719 R12 2.06216 -0.00149 0.00349 0.00000 0.00349 2.06565 R13 2.04874 -0.00857 -0.00941 0.00000 -0.00941 2.03932 R14 2.04266 -0.00676 -0.00766 0.00000 -0.00766 2.03500 R15 2.05736 -0.00378 0.00171 0.00000 0.00171 2.05906 A1 1.89169 -0.00119 -0.00530 0.00000 -0.00541 1.88628 A2 1.88191 0.00383 0.00943 0.00000 0.00943 1.89135 A3 1.93331 -0.00016 0.00487 0.00000 0.00492 1.93823 A4 1.92545 0.00028 0.00425 0.00000 0.00431 1.92976 A5 1.93373 0.00275 0.01070 0.00000 0.01067 1.94440 A6 1.89720 -0.00544 -0.02375 0.00000 -0.02369 1.87351 A7 1.87955 0.00540 0.01198 0.00000 0.01195 1.89149 A8 1.92059 0.00110 0.00734 0.00000 0.00717 1.92776 A9 2.04182 -0.00838 -0.00829 0.00000 -0.00830 2.03352 A10 1.90402 -0.00242 -0.00651 0.00000 -0.00658 1.89744 A11 1.90756 0.00170 0.00654 0.00000 0.00659 1.91415 A12 1.80682 0.00250 -0.01208 0.00000 -0.01207 1.79475 A13 1.93666 -0.01130 -0.02831 0.00000 -0.03213 1.90453 A14 2.34986 -0.00930 0.03843 0.00000 0.03593 2.38579 A15 1.81715 0.02395 0.04579 0.00000 0.04360 1.86075 A16 1.98613 -0.00519 -0.01393 0.00000 -0.01889 1.96724 A17 2.28245 -0.01600 0.01447 0.00000 0.01069 2.29314 A18 1.88317 0.02468 0.06144 0.00000 0.05816 1.94133 A19 1.98069 0.01721 0.04213 0.00000 0.03383 2.01451 A20 2.27344 -0.01090 0.03606 0.00000 0.02790 2.30133 A21 1.93716 0.00024 -0.00075 0.00000 -0.00935 1.92781 A22 2.21415 -0.00946 0.03046 0.00000 0.01707 2.23122 A23 2.04948 0.01270 0.05171 0.00000 0.03830 2.08778 A24 1.97031 0.00201 -0.00019 0.00000 -0.01370 1.95661 D1 1.09558 -0.00082 0.00254 0.00000 0.00247 1.09804 D2 -3.11410 0.00008 0.00579 0.00000 0.00581 -3.10830 D3 -1.05956 -0.00150 -0.01008 0.00000 -0.01014 -1.06970 D4 -3.12482 0.00017 0.00407 0.00000 0.00403 -3.12079 D5 -1.05132 0.00107 0.00732 0.00000 0.00737 -1.04395 D6 1.00323 -0.00051 -0.00856 0.00000 -0.00857 0.99465 D7 -1.00127 0.00025 0.00467 0.00000 0.00467 -0.99661 D8 1.07223 0.00115 0.00792 0.00000 0.00801 1.08024 D9 3.12677 -0.00043 -0.00796 0.00000 -0.00794 3.11884 D10 -0.83757 0.00708 0.06443 0.00000 0.06332 -0.77426 D11 2.90668 -0.00899 -0.07169 0.00000 -0.07054 2.83614 D12 -2.93760 0.00686 0.06090 0.00000 0.05970 -2.87791 D13 0.80665 -0.00921 -0.07523 0.00000 -0.07416 0.73249 D14 1.22710 0.00833 0.06427 0.00000 0.06318 1.29028 D15 -1.31184 -0.00774 -0.07185 0.00000 -0.07067 -1.38251 D16 2.98517 -0.00576 -0.04455 0.00000 -0.04365 2.94151 D17 -0.88624 0.00947 0.05892 0.00000 0.05789 -0.82835 D18 0.84442 -0.00822 -0.05996 0.00000 -0.05901 0.78541 D19 -3.02698 0.00702 0.04351 0.00000 0.04253 -2.98445 D20 -1.18268 -0.00746 -0.04926 0.00000 -0.04821 -1.23089 D21 1.22910 0.00777 0.05421 0.00000 0.05333 1.28243 D22 0.99015 -0.01949 -0.15710 0.00000 -0.15820 0.83195 D23 -1.65597 -0.03763 -0.31847 0.00000 -0.32157 -1.97754 D24 -2.84852 -0.01390 -0.08235 0.00000 -0.07924 -2.92777 D25 0.78854 -0.03204 -0.24371 0.00000 -0.24262 0.54592 D26 2.26315 0.02587 0.25994 0.00000 0.26310 2.52624 D27 -0.52102 0.00660 0.04695 0.00000 0.04868 -0.47235 D28 -0.30204 0.01736 0.15196 0.00000 0.15023 -0.15180 D29 -3.08621 -0.00191 -0.06103 0.00000 -0.06419 3.13279 Item Value Threshold Converged? Maximum Force 0.037627 0.000450 NO RMS Force 0.011561 0.000300 NO Maximum Displacement 0.436933 0.001800 NO RMS Displacement 0.081402 0.001200 NO Predicted change in Energy=-3.741066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989171 1.435127 0.172318 2 1 0 -1.663972 1.990098 -0.702538 3 1 0 -3.068147 1.539268 0.256009 4 6 0 -1.600335 -0.047516 -0.019540 5 1 0 -0.516314 -0.112892 -0.077581 6 1 0 -1.939958 -0.640163 0.822196 7 6 0 -2.227923 -0.771781 -1.222624 8 1 0 -1.723113 -1.734123 -1.365652 9 6 0 -1.282232 1.931807 1.430792 10 1 0 -0.211552 2.085704 1.280135 11 6 0 -3.419022 -0.894485 -1.741598 12 1 0 -3.974638 0.038478 -1.867022 13 1 0 -4.079868 -1.742496 -1.835164 14 6 0 -1.569104 1.777299 2.716904 15 1 0 -0.881767 1.662419 3.537900 16 1 0 -2.603252 1.622479 3.023198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085872 0.000000 3 H 1.087217 1.758911 0.000000 4 C 1.544743 2.149978 2.179055 0.000000 5 H 2.151306 2.475935 3.058229 1.087540 0.000000 6 H 2.175223 3.052746 2.518591 1.084018 1.764760 7 C 2.621700 2.866445 2.869370 1.538129 2.162143 8 H 3.532745 3.783258 3.892813 2.161420 2.396639 9 C 1.526503 2.167999 2.173407 2.474343 2.653793 10 H 2.193271 2.459605 3.083434 2.858058 2.601941 11 C 3.336861 3.532799 3.168075 2.643949 3.435921 12 H 3.170429 3.240991 2.753427 3.009635 3.896795 13 H 4.300964 4.588208 4.020766 3.509635 4.294604 14 C 2.601626 3.427370 2.891331 3.289232 3.534167 15 H 3.550373 4.324411 3.945407 4.011932 4.044378 16 H 2.922279 3.859857 2.807203 3.612891 4.120881 6 7 8 9 10 6 H 0.000000 7 C 2.069187 0.000000 8 H 2.455697 1.096080 0.000000 9 C 2.723606 3.904400 4.631795 0.000000 10 H 3.259977 4.300555 4.886316 1.092125 0.000000 11 C 2.970749 1.305032 1.929361 4.755824 5.319799 12 H 3.439821 2.030464 2.909098 4.659327 5.315689 13 H 3.585514 2.178806 2.403083 5.656301 6.270891 14 C 3.093796 4.738326 5.387121 1.326745 2.000591 15 H 3.714391 5.513625 6.024051 2.161677 2.392877 16 H 3.225511 4.888800 5.594947 2.092018 2.995509 11 12 13 14 15 11 C 0.000000 12 H 1.093097 0.000000 13 H 1.079164 1.784364 0.000000 14 C 5.517143 5.460996 6.278074 0.000000 15 H 6.391285 6.435544 7.119769 1.076877 0.000000 16 H 5.450126 5.320152 6.091563 1.089609 1.797227 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 0.459605 -0.471165 0.597174 2 1 0 0.207643 -0.581275 1.647654 3 1 0 0.244538 -1.412861 0.098180 4 6 0 -0.403380 0.665605 0.006208 5 1 0 -0.145243 1.591710 0.514578 6 1 0 -0.202510 0.782387 -1.052616 7 6 0 -1.927422 0.461430 0.044291 8 1 0 -2.422645 1.406017 -0.208498 9 6 0 1.922073 -0.069755 0.423198 10 1 0 2.229345 0.715345 1.117416 11 6 0 -2.765730 -0.491948 -0.258058 12 1 0 -2.507872 -1.482612 0.125289 13 1 0 -3.523517 -0.568881 -1.022543 14 6 0 2.726283 -0.120833 -0.630790 15 1 0 3.502998 0.573489 -0.903362 16 1 0 2.548689 -0.863322 -1.408234 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8369586 1.4668321 1.4496359 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 213.0455136959 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) = -231.620668515 A.U. after 14 cycles Convg = 0.3807D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013819316 0.014480279 0.010928695 2 1 -0.000556634 0.000908093 0.003363314 3 1 0.001637277 -0.001873970 -0.000214355 4 6 -0.000113196 0.020373472 -0.028013068 5 1 -0.003719400 -0.002076155 0.000548194 6 1 0.002362145 0.002802560 0.001463707 7 6 0.029432515 -0.080588480 0.016130882 8 1 0.008142809 0.004451938 0.016248655 9 6 0.047872394 -0.020347859 0.014524974 10 1 -0.007120410 0.001680358 -0.008869714 11 6 -0.051456952 0.073460274 0.005702158 12 1 -0.008862529 -0.007463760 0.011566789 13 1 0.026210114 -0.010365709 -0.025195291 14 6 -0.043167109 -0.008985986 -0.007193830 15 1 0.006801529 0.017713649 -0.008462826 16 1 0.006356763 -0.004168704 -0.002528284 ------------------------------------------------------------------- Cartesian Forces: Max 0.080588480 RMS 0.022848438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029527307 RMS 0.010082457 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.698 Quartic linear search produced a step of 1.00240. Iteration 1 RMS(Cart)= 0.06523959 RMS(Int)= 0.01692561 Iteration 2 RMS(Cart)= 0.01780858 RMS(Int)= 0.00335388 Iteration 3 RMS(Cart)= 0.00067007 RMS(Int)= 0.00329376 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00329376 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00329376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 -0.00241 -0.00197 0.00000 -0.00197 2.05003 R2 2.05454 -0.00182 0.00132 0.00000 0.00132 2.05586 R3 2.91914 0.00012 -0.00890 0.00000 -0.00890 2.91025 R4 2.88467 -0.00994 -0.03466 0.00000 -0.03466 2.85002 R5 2.05515 -0.00361 -0.00279 0.00000 -0.00279 2.05236 R6 2.04850 -0.00114 -0.00040 0.00000 -0.00040 2.04810 R7 2.90664 -0.01089 -0.03195 0.00000 -0.03195 2.87470 R8 2.07129 -0.00228 0.00319 0.00000 0.00319 2.07448 R9 2.46615 0.02905 -0.07508 0.00000 -0.07508 2.39107 R10 2.06382 -0.00552 0.00463 0.00000 0.00463 2.06844 R11 2.50719 -0.01167 0.04208 0.00000 0.04208 2.54927 R12 2.06565 -0.00319 0.00350 0.00000 0.00350 2.06915 R13 2.03932 -0.00572 -0.00944 0.00000 -0.00944 2.02989 R14 2.03500 -0.00400 -0.00767 0.00000 -0.00767 2.02733 R15 2.05906 -0.00615 0.00171 0.00000 0.00171 2.06077 A1 1.88628 0.00077 -0.00542 0.00000 -0.00553 1.88075 A2 1.89135 0.00058 0.00945 0.00000 0.00946 1.90081 A3 1.93823 -0.00296 0.00493 0.00000 0.00499 1.94322 A4 1.92976 -0.00247 0.00432 0.00000 0.00438 1.93414 A5 1.94440 -0.00028 0.01070 0.00000 0.01067 1.95507 A6 1.87351 0.00431 -0.02374 0.00000 -0.02367 1.84984 A7 1.89149 0.00409 0.01197 0.00000 0.01194 1.90343 A8 1.92776 -0.00217 0.00719 0.00000 0.00702 1.93478 A9 2.03352 -0.00463 -0.00832 0.00000 -0.00833 2.02519 A10 1.89744 -0.00155 -0.00659 0.00000 -0.00666 1.89077 A11 1.91415 -0.00018 0.00660 0.00000 0.00664 1.92080 A12 1.79475 0.00435 -0.01209 0.00000 -0.01208 1.78267 A13 1.90453 -0.00207 -0.03221 0.00000 -0.03572 1.86881 A14 2.38579 -0.02021 0.03601 0.00000 0.03346 2.41925 A15 1.86075 0.02323 0.04371 0.00000 0.04156 1.90231 A16 1.96724 0.00308 -0.01894 0.00000 -0.02368 1.94356 A17 2.29314 -0.01937 0.01071 0.00000 0.00678 2.29991 A18 1.94133 0.01798 0.05830 0.00000 0.05495 1.99628 A19 2.01451 0.01755 0.03391 0.00000 0.02637 2.04088 A20 2.30133 -0.02020 0.02796 0.00000 0.02045 2.32179 A21 1.92781 0.00500 -0.00937 0.00000 -0.01698 1.91083 A22 2.23122 -0.01549 0.01711 0.00000 0.00511 2.23633 A23 2.08778 0.00774 0.03839 0.00000 0.02639 2.11417 A24 1.95661 0.00851 -0.01373 0.00000 -0.02576 1.93085 D1 1.09804 -0.00010 0.00247 0.00000 0.00240 1.10045 D2 -3.10830 -0.00076 0.00582 0.00000 0.00583 -3.10246 D3 -1.06970 0.00019 -0.01016 0.00000 -0.01022 -1.07992 D4 -3.12079 -0.00024 0.00404 0.00000 0.00401 -3.11678 D5 -1.04395 -0.00090 0.00739 0.00000 0.00744 -1.03650 D6 0.99465 0.00005 -0.00859 0.00000 -0.00861 0.98604 D7 -0.99661 0.00067 0.00468 0.00000 0.00468 -0.99192 D8 1.08024 0.00001 0.00803 0.00000 0.00812 1.08836 D9 3.11884 0.00096 -0.00796 0.00000 -0.00794 3.11090 D10 -0.77426 0.00359 0.06347 0.00000 0.06210 -0.71216 D11 2.83614 -0.00691 -0.07071 0.00000 -0.06930 2.76685 D12 -2.87791 0.00482 0.05984 0.00000 0.05838 -2.81952 D13 0.73249 -0.00568 -0.07433 0.00000 -0.07301 0.65948 D14 1.29028 0.00524 0.06333 0.00000 0.06199 1.35227 D15 -1.38251 -0.00526 -0.07084 0.00000 -0.06940 -1.45191 D16 2.94151 -0.00406 -0.04376 0.00000 -0.04280 2.89871 D17 -0.82835 0.00823 0.05802 0.00000 0.05693 -0.77142 D18 0.78541 -0.00592 -0.05915 0.00000 -0.05814 0.72727 D19 -2.98445 0.00637 0.04263 0.00000 0.04159 -2.94286 D20 -1.23089 -0.00626 -0.04832 0.00000 -0.04721 -1.27810 D21 1.28243 0.00603 0.05346 0.00000 0.05252 1.33495 D22 0.83195 -0.01771 -0.15858 0.00000 -0.16015 0.67180 D23 -1.97754 -0.02953 -0.32234 0.00000 -0.32479 -2.30233 D24 -2.92777 -0.01112 -0.07943 0.00000 -0.07698 -3.00475 D25 0.54592 -0.02294 -0.24320 0.00000 -0.24163 0.30430 D26 2.52624 0.01669 0.26373 0.00000 0.26597 2.79221 D27 -0.47235 0.00879 0.04879 0.00000 0.05165 -0.42070 D28 -0.15180 0.00918 0.15059 0.00000 0.14774 -0.00407 D29 3.13279 0.00127 -0.06434 0.00000 -0.06658 3.06621 Item Value Threshold Converged? Maximum Force 0.029527 0.000450 NO RMS Force 0.010082 0.000300 NO Maximum Displacement 0.412244 0.001800 NO RMS Displacement 0.079812 0.001200 NO Predicted change in Energy=-1.874959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992840 1.410987 0.180876 2 1 0 -1.679848 1.972059 -0.693246 3 1 0 -3.070365 1.524049 0.279440 4 6 0 -1.613297 -0.068808 -0.013711 5 1 0 -0.532639 -0.151537 -0.083456 6 1 0 -1.947448 -0.666516 0.826362 7 6 0 -2.267674 -0.776781 -1.190437 8 1 0 -1.720662 -1.715682 -1.346432 9 6 0 -1.260879 1.868406 1.417629 10 1 0 -0.203994 2.060311 1.207255 11 6 0 -3.410820 -0.872587 -1.724310 12 1 0 -4.018491 0.037486 -1.761932 13 1 0 -3.998326 -1.709507 -2.053314 14 6 0 -1.556492 1.758356 2.729245 15 1 0 -0.890313 1.832172 3.566915 16 1 0 -2.586284 1.636816 3.066851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084829 0.000000 3 H 1.087915 1.755098 0.000000 4 C 1.540036 2.152054 2.178572 0.000000 5 H 2.154888 2.489497 3.062570 1.086062 0.000000 6 H 2.175944 3.056615 2.521635 1.083805 1.759163 7 C 2.596606 2.854621 2.845816 1.521223 2.150974 8 H 3.490388 3.745363 3.867946 2.121288 2.335178 9 C 1.508164 2.154547 2.165248 2.434282 2.619877 10 H 2.162186 2.407870 3.060148 2.830201 2.581901 11 C 3.294709 3.485881 3.142417 2.608313 3.390611 12 H 3.124783 3.217750 2.697408 2.975321 3.873523 13 H 4.330249 4.558405 4.093743 3.541219 4.280023 14 C 2.608688 3.431375 2.889336 3.296296 3.550670 15 H 3.585837 4.334964 3.956648 4.117926 4.169921 16 H 2.955001 3.882312 2.831380 3.653180 4.164145 6 7 8 9 10 6 H 0.000000 7 C 2.045038 0.000000 8 H 2.423471 1.097766 0.000000 9 C 2.691988 3.848722 4.549408 0.000000 10 H 3.258879 4.249329 4.804135 1.094573 0.000000 11 C 2.947855 1.265298 1.926197 4.691169 5.242108 12 H 3.388821 2.013703 2.919976 4.589804 5.240065 13 H 3.685982 2.147018 2.384842 5.687048 6.264167 14 C 3.107060 4.721929 5.357895 1.349013 2.058369 15 H 3.856372 5.597872 6.117003 2.181299 2.468011 16 H 3.276163 4.904230 5.609422 2.128442 3.051680 11 12 13 14 15 11 C 0.000000 12 H 1.094949 0.000000 13 H 1.074170 1.771242 0.000000 14 C 5.494957 5.403102 6.392300 0.000000 15 H 6.454901 6.434517 7.334181 1.072816 0.000000 16 H 5.471032 5.284527 6.277566 1.090514 1.778917 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 0.449090 -0.453886 0.600429 2 1 0 0.193333 -0.550572 1.650236 3 1 0 0.247544 -1.409165 0.120449 4 6 0 -0.409486 0.663110 -0.021566 5 1 0 -0.167886 1.606020 0.460182 6 1 0 -0.207014 0.760283 -1.081847 7 6 0 -1.913839 0.437991 -0.002469 8 1 0 -2.386768 1.400285 -0.237881 9 6 0 1.883450 -0.023199 0.422453 10 1 0 2.163837 0.741208 1.153996 11 6 0 -2.737326 -0.493743 -0.236395 12 1 0 -2.447931 -1.501932 0.077800 13 1 0 -3.643906 -0.543764 -0.810375 14 6 0 2.732424 -0.134275 -0.620016 15 1 0 3.625475 0.429023 -0.809988 16 1 0 2.597435 -0.907375 -1.377193 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1494124 1.4818705 1.4629821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2132615467 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) = -231.638992832 A.U. after 12 cycles Convg = 0.4469D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015662880 0.006213670 0.011735789 2 1 0.000809540 0.000805652 0.002809653 3 1 0.002108960 -0.002409609 0.000481713 4 6 -0.009043844 0.016500668 -0.024156178 5 1 -0.003045018 -0.001040226 -0.000679409 6 1 0.003307870 0.004791689 0.004454658 7 6 0.087107497 -0.079467494 0.031156717 8 1 0.004302096 0.004711925 0.008554732 9 6 0.037901573 -0.007694439 0.041254852 10 1 -0.008821358 -0.000006579 0.000661782 11 6 -0.102027428 0.066295796 -0.021198430 12 1 -0.005482877 -0.008465525 0.008790696 13 1 0.024067432 -0.007650292 -0.015544403 14 6 -0.032797567 0.006644895 -0.030595226 15 1 0.010782967 0.007879073 -0.010149612 16 1 0.006493038 -0.007109204 -0.007577333 ------------------------------------------------------------------- Cartesian Forces: Max 0.102027428 RMS 0.028323565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083381669 RMS 0.014732746 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00292 0.00367 0.00504 0.01533 0.03634 Eigenvalues --- 0.04620 0.05138 0.05505 0.08123 0.09813 Eigenvalues --- 0.12014 0.13134 0.13997 0.15462 0.15771 Eigenvalues --- 0.16001 0.16006 0.16326 0.19219 0.21875 Eigenvalues --- 0.22102 0.22203 0.27269 0.28494 0.28519 Eigenvalues --- 0.35218 0.36916 0.37153 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37474 0.583101000.000001000.000001000.00000 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=-7.41888645D-02. Quartic linear search produced a step of 0.42117. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.13042588 RMS(Int)= 0.03297177 Iteration 2 RMS(Cart)= 0.03716654 RMS(Int)= 0.00293956 Iteration 3 RMS(Cart)= 0.00273709 RMS(Int)= 0.00120771 Iteration 4 RMS(Cart)= 0.00000911 RMS(Int)= 0.00120769 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00161 -0.00083 -0.00681 -0.00764 2.04239 R2 2.05586 -0.00230 0.00056 -0.00960 -0.00904 2.04682 R3 2.91025 0.00504 -0.00375 0.01156 0.00781 2.91806 R4 2.85002 0.00124 -0.01460 0.01604 0.00145 2.85146 R5 2.05236 -0.00291 -0.00118 -0.00924 -0.01041 2.04195 R6 2.04810 -0.00021 -0.00017 -0.00462 -0.00479 2.04331 R7 2.87470 -0.00109 -0.01345 0.00697 -0.00649 2.86821 R8 2.07448 -0.00310 0.00134 -0.01494 -0.01360 2.06088 R9 2.39107 0.08338 -0.03162 0.25407 0.22245 2.61351 R10 2.06844 -0.00865 0.00195 -0.02436 -0.02241 2.04603 R11 2.54927 -0.04419 0.01772 -0.06726 -0.04954 2.49973 R12 2.06915 -0.00430 0.00147 -0.01643 -0.01495 2.05420 R13 2.02989 -0.00244 -0.00397 -0.00390 -0.00788 2.02201 R14 2.02733 -0.00069 -0.00323 -0.00100 -0.00423 2.02310 R15 2.06077 -0.00768 0.00072 -0.02112 -0.02040 2.04037 A1 1.88075 0.00288 -0.00233 0.00927 0.00676 1.88751 A2 1.90081 -0.00285 0.00398 -0.00530 -0.00117 1.89964 A3 1.94322 -0.00596 0.00210 -0.02349 -0.02152 1.92169 A4 1.93414 -0.00535 0.00185 -0.01841 -0.01652 1.91763 A5 1.95507 -0.00348 0.00449 -0.01331 -0.00878 1.94629 A6 1.84984 0.01456 -0.00997 0.05074 0.04087 1.89071 A7 1.90343 0.00289 0.00503 0.01227 0.01732 1.92075 A8 1.93478 -0.00538 0.00295 -0.02645 -0.02334 1.91144 A9 2.02519 -0.00106 -0.00351 -0.01732 -0.02082 2.00437 A10 1.89077 -0.00070 -0.00281 -0.00266 -0.00549 1.88529 A11 1.92080 -0.00223 0.00280 -0.00606 -0.00323 1.91757 A12 1.78267 0.00643 -0.00509 0.04131 0.03609 1.81876 A13 1.86881 0.00803 -0.01504 0.06004 0.04462 1.91343 A14 2.41925 -0.03108 0.01409 -0.14142 -0.12747 2.29178 A15 1.90231 0.02257 0.01750 0.09686 0.11452 2.01683 A16 1.94356 0.01121 -0.00997 0.06354 0.05160 1.99515 A17 2.29991 -0.02180 0.00286 -0.09595 -0.09488 2.20504 A18 1.99628 0.01120 0.02314 0.04494 0.06647 2.06275 A19 2.04088 0.01804 0.01111 0.06759 0.07517 2.11606 A20 2.32179 -0.02682 0.00861 -0.12245 -0.11735 2.20444 A21 1.91083 0.00923 -0.00715 0.06230 0.05163 1.96246 A22 2.23633 -0.01798 0.00215 -0.08369 -0.08533 2.15100 A23 2.11417 0.00391 0.01111 0.00710 0.01441 2.12858 A24 1.93085 0.01414 -0.01085 0.07581 0.06111 1.99197 D1 1.10045 0.00069 0.00101 0.00024 0.00128 1.10173 D2 -3.10246 -0.00162 0.00246 -0.01141 -0.00899 -3.11145 D3 -1.07992 0.00208 -0.00430 0.01136 0.00719 -1.07272 D4 -3.11678 -0.00072 0.00169 -0.00262 -0.00091 -3.11769 D5 -1.03650 -0.00303 0.00313 -0.01428 -0.01118 -1.04768 D6 0.98604 0.00067 -0.00363 0.00850 0.00500 0.99105 D7 -0.99192 0.00109 0.00197 0.00238 0.00426 -0.98766 D8 1.08836 -0.00123 0.00342 -0.00927 -0.00601 1.08234 D9 3.11090 0.00248 -0.00334 0.01350 0.01017 3.12107 D10 -0.71216 0.00043 0.02615 0.01457 0.04041 -0.67174 D11 2.76685 -0.00542 -0.02919 -0.04810 -0.07665 2.69020 D12 -2.81952 0.00335 0.02459 0.02843 0.05248 -2.76704 D13 0.65948 -0.00251 -0.03075 -0.03424 -0.06458 0.59490 D14 1.35227 0.00253 0.02611 0.02596 0.05149 1.40376 D15 -1.45191 -0.00333 -0.02923 -0.03671 -0.06557 -1.51748 D16 2.89871 -0.00264 -0.01803 -0.03175 -0.04914 2.84957 D17 -0.77142 0.00728 0.02398 0.06137 0.08498 -0.68644 D18 0.72727 -0.00386 -0.02449 -0.02983 -0.05382 0.67345 D19 -2.94286 0.00606 0.01752 0.06329 0.08031 -2.86256 D20 -1.27810 -0.00539 -0.01988 -0.04508 -0.06460 -1.34270 D21 1.33495 0.00453 0.02212 0.04804 0.06953 1.40448 D22 0.67180 -0.01499 -0.06745 -0.19052 -0.25866 0.41314 D23 -2.30233 -0.02049 -0.13679 -0.26347 -0.40103 -2.70336 D24 -3.00475 -0.00806 -0.03242 -0.10485 -0.13651 -3.14126 D25 0.30430 -0.01356 -0.10177 -0.17781 -0.27887 0.02542 D26 2.79221 0.00763 0.11202 0.11535 0.22796 3.02017 D27 -0.42070 0.00971 0.02175 0.10343 0.12629 -0.29441 D28 -0.00407 0.00188 0.06222 0.04948 0.11060 0.10653 D29 3.06621 0.00396 -0.02804 0.03757 0.00893 3.07514 Item Value Threshold Converged? Maximum Force 0.083382 0.000450 NO RMS Force 0.014733 0.000300 NO Maximum Displacement 0.567481 0.001800 NO RMS Displacement 0.148009 0.001200 NO Predicted change in Energy=-5.229134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945863 1.327530 0.202311 2 1 0 -1.662480 1.891106 -0.675286 3 1 0 -3.019986 1.403108 0.319438 4 6 0 -1.542704 -0.149069 -0.001603 5 1 0 -0.469265 -0.230539 -0.094782 6 1 0 -1.848797 -0.729132 0.858036 7 6 0 -2.216060 -0.837759 -1.174627 8 1 0 -1.672259 -1.749087 -1.425827 9 6 0 -1.218546 1.854941 1.414629 10 1 0 -0.192224 2.144736 1.227685 11 6 0 -3.510051 -0.762965 -1.657035 12 1 0 -4.135324 0.104501 -1.461634 13 1 0 -4.019397 -1.514327 -2.223538 14 6 0 -1.625463 1.771819 2.670538 15 1 0 -1.021567 2.066792 3.503868 16 1 0 -2.650385 1.547569 2.925562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080787 0.000000 3 H 1.083130 1.752267 0.000000 4 C 1.544170 2.151862 2.166722 0.000000 5 H 2.167068 2.502424 3.057214 1.080551 0.000000 6 H 2.160846 3.041618 2.491630 1.081271 1.749162 7 C 2.580201 2.828868 2.810696 1.517790 2.141512 8 H 3.491599 3.716774 3.846902 2.145986 2.350503 9 C 1.508929 2.136850 2.156103 2.475247 2.681225 10 H 2.189628 2.418115 3.061236 2.931977 2.732692 11 C 3.205311 3.379563 2.972959 2.643440 3.459840 12 H 3.009693 3.150438 2.470339 2.986246 3.926898 13 H 4.273223 4.421439 3.997121 3.596516 4.333953 14 C 2.528279 3.348154 2.758318 3.291960 3.604612 15 H 3.507294 4.231661 3.817689 4.179707 4.305003 16 H 2.821500 3.749677 2.636163 3.560033 4.128126 6 7 8 9 10 6 H 0.000000 7 C 2.068429 0.000000 8 H 2.507490 1.090569 0.000000 9 C 2.717434 3.866511 4.611189 0.000000 10 H 3.337663 4.331546 4.938977 1.082713 0.000000 11 C 3.014381 1.383012 2.098421 4.641071 5.271083 12 H 3.362145 2.157267 3.082817 4.454719 5.190668 13 H 3.850212 2.193167 2.490082 5.694997 6.320359 14 C 3.096740 4.684442 5.401776 1.322800 2.067623 15 H 3.937248 5.634850 6.267872 2.109171 2.423818 16 H 3.178140 4.763399 5.546103 2.104176 3.046629 11 12 13 14 15 11 C 0.000000 12 H 1.087036 0.000000 13 H 1.070002 1.792915 0.000000 14 C 5.357676 5.114118 6.362520 0.000000 15 H 6.390226 6.180799 7.390167 1.070578 0.000000 16 H 5.203632 4.851286 6.145130 1.079718 1.804737 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 0.439254 -0.257588 0.626827 2 1 0 0.181272 -0.168296 1.672567 3 1 0 0.228501 -1.272566 0.312863 4 6 0 -0.422737 0.732904 -0.185798 5 1 0 -0.197327 1.747929 0.108321 6 1 0 -0.194980 0.631122 -1.237897 7 6 0 -1.919068 0.492234 -0.103599 8 1 0 -2.452299 1.380579 -0.443963 9 6 0 1.891413 0.095744 0.418841 10 1 0 2.240583 0.921661 1.025643 11 6 0 -2.656231 -0.677876 -0.091051 12 1 0 -2.216230 -1.617973 0.231845 13 1 0 -3.674563 -0.788448 -0.400369 14 6 0 2.669502 -0.331867 -0.561733 15 1 0 3.662617 0.033266 -0.724633 16 1 0 2.409629 -1.188580 -1.165305 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3597587 1.5311449 1.4833852 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 213.7556180433 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) = -231.670576092 A.U. after 13 cycles Convg = 0.6726D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002049430 0.002283763 0.005149549 2 1 -0.000534744 0.001124257 -0.002013429 3 1 -0.000062177 -0.000295579 0.001479991 4 6 -0.013156908 0.011924521 -0.015693317 5 1 0.001654045 0.000456848 -0.000622951 6 1 0.002897181 0.001419389 0.005773680 7 6 -0.061268533 -0.038804410 -0.019663980 8 1 -0.005062630 0.006447220 -0.004234670 9 6 0.013816353 -0.010054221 0.011398524 10 1 -0.003805375 0.001118335 0.000335675 11 6 0.055007387 0.027182270 0.032685660 12 1 0.005520514 -0.006360024 0.004558021 13 1 0.012852947 -0.004293746 -0.008007502 14 6 -0.014222601 0.014650260 -0.007680614 15 1 0.005046411 -0.000038429 -0.000966207 16 1 0.003367558 -0.006760454 -0.002498429 ------------------------------------------------------------------- Cartesian Forces: Max 0.061268533 RMS 0.016175940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077961469 RMS 0.010736212 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 6.04D-01 RLast= 7.71D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00268 0.00319 0.00427 0.02676 0.03799 Eigenvalues --- 0.04403 0.05213 0.05459 0.08477 0.09596 Eigenvalues --- 0.12275 0.12504 0.13345 0.14358 0.15641 Eigenvalues --- 0.15905 0.16011 0.16068 0.18415 0.21752 Eigenvalues --- 0.22005 0.22075 0.27229 0.28500 0.28515 Eigenvalues --- 0.36657 0.36947 0.37197 0.37208 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.53504 0.686401000.000001000.000001000.00000 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=-3.12338026D-02. Quartic linear search produced a step of 0.04726. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.09888580 RMS(Int)= 0.01390185 Iteration 2 RMS(Cart)= 0.01795931 RMS(Int)= 0.00223355 Iteration 3 RMS(Cart)= 0.00045524 RMS(Int)= 0.00218878 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00218878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04239 0.00208 -0.00036 0.00230 0.00194 2.04433 R2 2.04682 0.00020 -0.00043 -0.00151 -0.00194 2.04488 R3 2.91806 0.00222 0.00037 0.00887 0.00924 2.92730 R4 2.85146 0.00212 0.00007 0.00343 0.00349 2.85496 R5 2.04195 0.00166 -0.00049 0.00044 -0.00005 2.04190 R6 2.04331 0.00301 -0.00023 0.00555 0.00532 2.04863 R7 2.86821 -0.00007 -0.00031 -0.00430 -0.00461 2.86360 R8 2.06088 -0.00694 -0.00064 -0.01630 -0.01695 2.04393 R9 2.61351 -0.07796 0.01051 -0.12715 -0.11663 2.49688 R10 2.04603 -0.00337 -0.00106 -0.01177 -0.01283 2.03320 R11 2.49973 -0.00929 -0.00234 -0.03173 -0.03407 2.46565 R12 2.05420 -0.00743 -0.00071 -0.01775 -0.01846 2.03574 R13 2.02201 0.00114 -0.00037 -0.00075 -0.00112 2.02089 R14 2.02310 0.00208 -0.00020 0.00276 0.00256 2.02566 R15 2.04037 -0.00238 -0.00096 -0.00934 -0.01030 2.03007 A1 1.88751 0.00110 0.00032 -0.00098 -0.00084 1.88666 A2 1.89964 -0.00244 -0.00006 -0.00741 -0.00749 1.89215 A3 1.92169 -0.00146 -0.00102 -0.00862 -0.00976 1.91193 A4 1.91763 -0.00167 -0.00078 -0.00868 -0.00939 1.90823 A5 1.94629 -0.00323 -0.00041 -0.01482 -0.01527 1.93101 A6 1.89071 0.00762 0.00193 0.04018 0.04214 1.93285 A7 1.92075 0.00021 0.00082 -0.00227 -0.00159 1.91916 A8 1.91144 -0.00338 -0.00110 -0.02120 -0.02252 1.88891 A9 2.00437 0.00071 -0.00098 0.00068 -0.00035 2.00403 A10 1.88529 -0.00046 -0.00026 -0.00938 -0.00974 1.87555 A11 1.91757 -0.00155 -0.00015 -0.01346 -0.01359 1.90399 A12 1.81876 0.00455 0.00171 0.04684 0.04865 1.86741 A13 1.91343 0.01489 0.00211 0.07820 0.07602 1.98945 A14 2.29178 -0.01670 -0.00602 -0.07584 -0.08613 2.20565 A15 2.01683 0.00331 0.00541 0.05505 0.05614 2.07297 A16 1.99515 0.00349 0.00244 0.02398 0.02531 2.02046 A17 2.20504 -0.00578 -0.00448 -0.04121 -0.04678 2.15826 A18 2.06275 0.00295 0.00314 0.03257 0.03466 2.09741 A19 2.11606 0.00330 0.00355 0.03933 0.04253 2.15859 A20 2.20444 -0.01434 -0.00555 -0.09689 -0.10279 2.10165 A21 1.96246 0.01110 0.00244 0.05825 0.06034 2.02280 A22 2.15100 -0.00415 -0.00403 -0.02930 -0.04272 2.10828 A23 2.12858 0.00044 0.00068 0.02037 0.01166 2.14024 A24 1.99197 0.00464 0.00289 0.04552 0.03898 2.03095 D1 1.10173 0.00129 0.00006 0.01223 0.01224 1.11397 D2 -3.11145 -0.00121 -0.00042 -0.01351 -0.01382 -3.12527 D3 -1.07272 0.00266 0.00034 0.03160 0.03190 -1.04082 D4 -3.11769 0.00020 -0.00004 0.00160 0.00151 -3.11618 D5 -1.04768 -0.00229 -0.00053 -0.02414 -0.02455 -1.07224 D6 0.99105 0.00157 0.00024 0.02097 0.02117 1.01221 D7 -0.98766 0.00002 0.00020 0.00349 0.00362 -0.98405 D8 1.08234 -0.00247 -0.00028 -0.02226 -0.02244 1.05990 D9 3.12107 0.00139 0.00048 0.02286 0.02328 -3.13883 D10 -0.67174 0.00050 0.00191 0.01347 0.01533 -0.65641 D11 2.69020 -0.00358 -0.00362 -0.07400 -0.07745 2.61275 D12 -2.76704 0.00219 0.00248 0.03010 0.03237 -2.73467 D13 0.59490 -0.00189 -0.00305 -0.05737 -0.06041 0.53450 D14 1.40376 0.00126 0.00243 0.02364 0.02599 1.42975 D15 -1.51748 -0.00281 -0.00310 -0.06383 -0.06679 -1.58427 D16 2.84957 -0.00251 -0.00232 -0.07759 -0.08016 2.76941 D17 -0.68644 0.00451 0.00402 0.12044 0.12456 -0.56188 D18 0.67345 -0.00206 -0.00254 -0.06412 -0.06690 0.60655 D19 -2.86256 0.00496 0.00380 0.13391 0.13782 -2.72474 D20 -1.34270 -0.00320 -0.00305 -0.07160 -0.07469 -1.41739 D21 1.40448 0.00381 0.00329 0.12643 0.13003 1.53450 D22 0.41314 -0.00874 -0.01222 -0.22791 -0.24021 0.17293 D23 -2.70336 -0.01206 -0.01895 -0.26544 -0.28446 -2.98782 D24 -3.14126 0.00028 -0.00645 -0.01885 -0.02523 3.11669 D25 0.02542 -0.00304 -0.01318 -0.05638 -0.06948 -0.04406 D26 3.02017 0.00085 0.01077 -0.04190 -0.03055 2.98962 D27 -0.29441 0.00813 0.00597 0.23247 0.23829 -0.05612 D28 0.10653 -0.00337 0.00523 -0.13095 -0.12557 -0.01904 D29 3.07514 0.00391 0.00042 0.14342 0.14326 -3.06478 Item Value Threshold Converged? Maximum Force 0.077961 0.000450 NO RMS Force 0.010736 0.000300 NO Maximum Displacement 0.383041 0.001800 NO RMS Displacement 0.108924 0.001200 NO Predicted change in Energy=-2.096423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958046 1.263181 0.219279 2 1 0 -1.712761 1.810918 -0.680800 3 1 0 -3.027847 1.325392 0.369616 4 6 0 -1.554044 -0.218368 0.015844 5 1 0 -0.483584 -0.294861 -0.109853 6 1 0 -1.816297 -0.767598 0.912958 7 6 0 -2.240036 -0.911290 -1.144139 8 1 0 -1.715724 -1.785105 -1.506637 9 6 0 -1.219599 1.862876 1.392954 10 1 0 -0.219066 2.203380 1.191448 11 6 0 -3.461683 -0.673130 -1.587620 12 1 0 -4.063066 0.159806 -1.263492 13 1 0 -3.905137 -1.311631 -2.321992 14 6 0 -1.675165 1.852885 2.615566 15 1 0 -1.057394 2.165253 3.433994 16 1 0 -2.640920 1.457515 2.870609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081814 0.000000 3 H 1.082103 1.751731 0.000000 4 C 1.549061 2.151396 2.163434 0.000000 5 H 2.170221 2.504229 3.054240 1.080525 0.000000 6 H 2.150661 3.033072 2.478645 1.084086 1.745206 7 C 2.582005 2.811249 2.813334 1.515351 2.129520 8 H 3.511346 3.689633 3.862277 2.190605 2.385372 9 C 1.510778 2.132220 2.146129 2.517908 2.730564 10 H 2.202984 2.427028 3.055409 3.004842 2.829234 11 C 3.045506 3.170417 2.830738 2.533178 3.346035 12 H 2.801278 2.930808 2.257723 2.841639 3.788179 13 H 4.108392 4.153353 3.868887 3.491181 4.199334 14 C 2.483941 3.296847 2.674376 3.326156 3.668867 15 H 3.458222 4.181697 3.738779 4.196672 4.352042 16 H 2.744746 3.687665 2.534192 3.484188 4.075300 6 7 8 9 10 6 H 0.000000 7 C 2.105196 0.000000 8 H 2.626761 1.081601 0.000000 9 C 2.739678 3.895399 4.686313 0.000000 10 H 3.384584 4.386395 5.042585 1.075925 0.000000 11 C 2.994847 1.321293 2.071574 4.510220 5.148990 12 H 3.262666 2.117765 3.058073 4.247641 4.997926 13 H 3.888975 2.078502 2.383802 5.575880 6.187624 14 C 3.128214 4.700546 5.498106 1.304768 2.066683 15 H 3.941214 5.641194 6.359918 2.069683 2.394423 16 H 3.076285 4.678691 5.525473 2.089960 3.039946 11 12 13 14 15 11 C 0.000000 12 H 1.077267 0.000000 13 H 1.069410 1.819475 0.000000 14 C 5.219117 4.859597 6.274267 0.000000 15 H 6.249291 5.926404 7.302722 1.071933 0.000000 16 H 5.008903 4.560410 6.019096 1.074267 1.823692 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 0.420275 -0.265885 0.555289 2 1 0 0.132858 -0.271632 1.598208 3 1 0 0.243685 -1.254580 0.152494 4 6 0 -0.469497 0.758697 -0.191790 5 1 0 -0.282378 1.753836 0.185331 6 1 0 -0.190360 0.749973 -1.239287 7 6 0 -1.956818 0.475824 -0.127388 8 1 0 -2.577568 1.341147 -0.316453 9 6 0 1.879862 0.105134 0.435288 10 1 0 2.230253 0.853781 1.124031 11 6 0 -2.526223 -0.715117 -0.070371 12 1 0 -1.981669 -1.630510 0.090938 13 1 0 -3.586518 -0.813564 -0.168963 14 6 0 2.658685 -0.323004 -0.519989 15 1 0 3.646474 0.074850 -0.642559 16 1 0 2.327518 -1.017193 -1.269975 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5739188 1.5805842 1.5199334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0625361126 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) = -231.686442093 A.U. after 12 cycles Convg = 0.3995D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001554671 0.001595914 -0.004005535 2 1 -0.001799063 0.000804026 -0.002560675 3 1 -0.000051179 0.000925479 0.001657405 4 6 -0.003128799 0.003618052 -0.003498976 5 1 0.003023349 0.001486440 0.000847227 6 1 0.002561168 -0.000500936 0.002599359 7 6 -0.009159254 -0.008820777 0.006574904 8 1 -0.001477108 0.004195408 -0.001863706 9 6 0.003802541 -0.009319237 -0.013225896 10 1 -0.000592489 0.002087537 0.000057790 11 6 0.007164332 0.004199336 -0.001188641 12 1 0.002396774 -0.003206742 0.000949782 13 1 -0.001457975 -0.000263813 -0.003756758 14 6 0.000753652 -0.003013275 0.016007642 15 1 -0.002150296 0.004068625 0.002357136 16 1 -0.001440322 0.002143962 -0.000951059 ------------------------------------------------------------------- Cartesian Forces: Max 0.016007642 RMS 0.004584292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017283289 RMS 0.003007173 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 7.57D-01 RLast= 6.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00272 0.00285 0.00526 0.02564 0.03813 Eigenvalues --- 0.04159 0.05233 0.05405 0.08850 0.09490 Eigenvalues --- 0.12478 0.13010 0.13847 0.15603 0.15911 Eigenvalues --- 0.15988 0.16053 0.16232 0.18503 0.21714 Eigenvalues --- 0.22000 0.22150 0.27313 0.28507 0.28525 Eigenvalues --- 0.36622 0.36997 0.37163 0.37219 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37250 Eigenvalues --- 0.53554 0.586631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.60578206D-03. Quartic linear search produced a step of 0.06811. Iteration 1 RMS(Cart)= 0.11113098 RMS(Int)= 0.01269705 Iteration 2 RMS(Cart)= 0.01475490 RMS(Int)= 0.00427994 Iteration 3 RMS(Cart)= 0.00019387 RMS(Int)= 0.00427634 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00427634 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00427634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04433 0.00213 0.00013 0.00560 0.00574 2.05007 R2 2.04488 0.00033 -0.00013 0.00010 -0.00004 2.04484 R3 2.92730 -0.00078 0.00063 -0.00029 0.00034 2.92764 R4 2.85496 0.00188 0.00024 0.00880 0.00904 2.86400 R5 2.04190 0.00279 0.00000 0.00691 0.00691 2.04881 R6 2.04863 0.00179 0.00036 0.00557 0.00593 2.05456 R7 2.86360 0.00238 -0.00031 0.00857 0.00826 2.87186 R8 2.04393 -0.00348 -0.00115 -0.01271 -0.01386 2.03007 R9 2.49688 -0.00602 -0.00794 -0.01312 -0.02106 2.47582 R10 2.03320 0.00010 -0.00087 -0.00260 -0.00347 2.02973 R11 2.46565 0.01728 -0.00232 0.05632 0.05400 2.51965 R12 2.03574 -0.00353 -0.00126 -0.01292 -0.01417 2.02157 R13 2.02089 0.00334 -0.00008 0.00864 0.00857 2.02946 R14 2.02566 0.00175 0.00017 0.00523 0.00540 2.03106 R15 2.03007 0.00028 -0.00070 -0.00138 -0.00208 2.02799 A1 1.88666 -0.00069 -0.00006 -0.00544 -0.00546 1.88120 A2 1.89215 -0.00018 -0.00051 0.00005 -0.00056 1.89158 A3 1.91193 0.00197 -0.00066 0.01459 0.01388 1.92581 A4 1.90823 0.00192 -0.00064 0.00717 0.00654 1.91478 A5 1.93101 -0.00120 -0.00104 -0.01947 -0.02049 1.91053 A6 1.93285 -0.00177 0.00287 0.00329 0.00612 1.93896 A7 1.91916 -0.00124 -0.00011 -0.02152 -0.02180 1.89736 A8 1.88891 -0.00001 -0.00153 0.00016 -0.00174 1.88718 A9 2.00403 -0.00087 -0.00002 -0.00263 -0.00287 2.00116 A10 1.87555 -0.00086 -0.00066 -0.01451 -0.01536 1.86019 A11 1.90399 0.00099 -0.00093 -0.00226 -0.00334 1.90064 A12 1.86741 0.00204 0.00331 0.04153 0.04475 1.91217 A13 1.98945 0.00135 0.00518 0.04148 0.03219 2.02164 A14 2.20565 0.00129 -0.00587 -0.00905 -0.02917 2.17648 A15 2.07297 -0.00196 0.00382 0.01568 0.00533 2.07830 A16 2.02046 -0.00122 0.00172 0.01049 0.00850 2.02896 A17 2.15826 0.00378 -0.00319 0.00593 -0.00096 2.15730 A18 2.09741 -0.00222 0.00236 0.00045 -0.00089 2.09652 A19 2.15859 -0.00256 0.00290 -0.00477 -0.00376 2.15483 A20 2.10165 0.00230 -0.00700 -0.00715 -0.01603 2.08562 A21 2.02280 0.00026 0.00411 0.01377 0.01599 2.03879 A22 2.10828 0.00380 -0.00291 0.02168 0.00518 2.11346 A23 2.14024 -0.00233 0.00079 -0.00524 -0.01803 2.12221 A24 2.03095 -0.00100 0.00265 0.00917 -0.00205 2.02890 D1 1.11397 0.00105 0.00083 0.02961 0.03043 1.14440 D2 -3.12527 -0.00067 -0.00094 0.00032 -0.00054 -3.12581 D3 -1.04082 0.00136 0.00217 0.05165 0.05374 -0.98708 D4 -3.11618 0.00119 0.00010 0.02712 0.02722 -3.08897 D5 -1.07224 -0.00053 -0.00167 -0.00216 -0.00375 -1.07599 D6 1.01221 0.00150 0.00144 0.04916 0.05053 1.06274 D7 -0.98405 -0.00019 0.00025 0.00966 0.00989 -0.97415 D8 1.05990 -0.00191 -0.00153 -0.01963 -0.02107 1.03883 D9 -3.13883 0.00013 0.00159 0.03170 0.03321 -3.10563 D10 -0.65641 0.00069 0.00104 0.00900 0.01013 -0.64628 D11 2.61275 -0.00218 -0.00527 -0.14271 -0.14817 2.46459 D12 -2.73467 0.00104 0.00220 0.01854 0.02089 -2.71378 D13 0.53450 -0.00183 -0.00411 -0.13317 -0.13741 0.39709 D14 1.42975 0.00061 0.00177 0.02039 0.02234 1.45209 D15 -1.58427 -0.00226 -0.00455 -0.13132 -0.13596 -1.72022 D16 2.76941 -0.00218 -0.00546 -0.10772 -0.11383 2.65558 D17 -0.56188 0.00185 0.00848 0.19344 0.20230 -0.35958 D18 0.60655 -0.00069 -0.00456 -0.07560 -0.08066 0.52589 D19 -2.72474 0.00334 0.00939 0.22556 0.23546 -2.48928 D20 -1.41739 -0.00128 -0.00509 -0.07959 -0.08505 -1.50244 D21 1.53450 0.00276 0.00886 0.22158 0.23108 1.76558 D22 0.17293 -0.00362 -0.01636 -0.21796 -0.23276 -0.05983 D23 -2.98782 -0.00405 -0.01937 -0.09711 -0.11507 -3.10289 D24 3.11669 0.00093 -0.00172 0.09843 0.09530 -3.07120 D25 -0.04406 0.00050 -0.00473 0.21928 0.21299 0.16893 D26 2.98962 0.00528 -0.00208 0.23329 0.22977 -3.06379 D27 -0.05612 -0.00077 0.01623 -0.09711 -0.07992 -0.13604 D28 -0.01904 0.00219 -0.00855 0.07449 0.06499 0.04594 D29 -3.06478 -0.00385 0.00976 -0.25590 -0.24471 2.97369 Item Value Threshold Converged? Maximum Force 0.017283 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.426477 0.001800 NO RMS Displacement 0.119788 0.001200 NO Predicted change in Energy=-6.852345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992317 1.163538 0.271615 2 1 0 -1.842640 1.724599 -0.644741 3 1 0 -3.047149 1.196343 0.510692 4 6 0 -1.558292 -0.302746 0.023055 5 1 0 -0.490211 -0.322691 -0.162025 6 1 0 -1.725062 -0.864732 0.938707 7 6 0 -2.270769 -0.987859 -1.131306 8 1 0 -1.721326 -1.769174 -1.622944 9 6 0 -1.198266 1.782901 1.404223 10 1 0 -0.234117 2.180134 1.146755 11 6 0 -3.417888 -0.602927 -1.633737 12 1 0 -3.992198 0.208645 -1.238871 13 1 0 -3.864599 -1.171153 -2.428042 14 6 0 -1.650026 1.880758 2.654877 15 1 0 -1.082483 2.390935 3.411707 16 1 0 -2.663026 1.632651 2.907771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084850 0.000000 3 H 1.082084 1.750692 0.000000 4 C 1.549241 2.153354 2.168352 0.000000 5 H 2.157137 2.500695 3.049253 1.084181 0.000000 6 H 2.151817 3.037395 2.485788 1.087225 1.740769 7 C 2.583453 2.788811 2.840715 1.519722 2.133621 8 H 3.501940 3.630158 3.886450 2.210499 2.396297 9 C 1.515562 2.148690 2.135607 2.527284 2.718086 10 H 2.211471 2.450371 3.047224 3.029989 2.835952 11 C 2.963616 2.979412 2.823720 2.508618 3.288732 12 H 2.681961 2.696610 2.220278 2.788884 3.702138 13 H 4.030431 3.956496 3.861271 3.475782 4.152254 14 C 2.512271 3.308922 2.649134 3.420905 3.759693 15 H 3.492060 4.180504 3.701737 4.354913 4.526159 16 H 2.760297 3.647168 2.466558 3.645242 4.238884 6 7 8 9 10 6 H 0.000000 7 C 2.144274 0.000000 8 H 2.716631 1.074266 0.000000 9 C 2.739376 3.905929 4.696229 0.000000 10 H 3.396677 4.401556 5.047778 1.074089 0.000000 11 C 3.090577 1.310149 2.058778 4.455120 5.060925 12 H 3.321730 2.099169 3.035809 4.155753 4.868383 13 H 4.000814 2.062866 2.366311 5.524674 6.098418 14 C 3.238609 4.790560 5.623774 1.333341 2.090180 15 H 4.138599 5.785088 6.562190 2.100739 2.427791 16 H 3.315708 4.830641 5.743396 2.104461 3.049674 11 12 13 14 15 11 C 0.000000 12 H 1.069767 0.000000 13 H 1.073942 1.825993 0.000000 14 C 5.261772 4.841798 6.328868 0.000000 15 H 6.314573 5.903957 7.384532 1.074791 0.000000 16 H 5.117902 4.581390 6.146219 1.073164 1.824023 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 0.396373 -0.293464 0.451389 2 1 0 0.063774 -0.458893 1.470659 3 1 0 0.287512 -1.225649 -0.087207 4 6 0 -0.509265 0.788463 -0.188455 5 1 0 -0.347897 1.727498 0.328866 6 1 0 -0.182763 0.939365 -1.214459 7 6 0 -1.993998 0.464799 -0.169411 8 1 0 -2.657152 1.309841 -0.156050 9 6 0 1.850666 0.132765 0.434402 10 1 0 2.166227 0.777167 1.233672 11 6 0 -2.493366 -0.738692 -0.032552 12 1 0 -1.893978 -1.622771 0.026949 13 1 0 -3.557887 -0.876502 -0.066557 14 6 0 2.728659 -0.275559 -0.482222 15 1 0 3.766715 -0.004991 -0.415823 16 1 0 2.481035 -1.034935 -1.198959 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8754199 1.5698403 1.4952235 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5904166170 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) = -231.686196065 A.U. after 11 cycles Convg = 0.9029D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001268046 -0.001291292 0.000509326 2 1 -0.000057255 0.000820259 0.000731797 3 1 -0.000432206 -0.000198300 0.000940908 4 6 0.000927900 -0.002224371 0.001663601 5 1 0.001088132 -0.000020150 -0.000227449 6 1 0.000567701 -0.000482139 -0.000762388 7 6 0.012813895 0.014533425 -0.000066060 8 1 -0.002026394 -0.005892622 0.004796434 9 6 -0.012578761 0.000707402 0.016799032 10 1 0.003127892 -0.003688313 0.001439225 11 6 -0.010703054 -0.011076758 -0.002028215 12 1 -0.000827514 0.001225541 -0.000186770 13 1 -0.000955177 0.004775634 -0.003362751 14 6 0.005261260 0.015236886 -0.023212538 15 1 0.001323040 -0.005132032 0.001237158 16 1 0.001202495 -0.007293170 0.001728689 ------------------------------------------------------------------- Cartesian Forces: Max 0.023212538 RMS 0.006590674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021423044 RMS 0.003752372 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 10 Trust test=-3.59D-02 RLast= 7.08D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00222 0.00237 0.00237 0.00237 0.00249 Eigenvalues --- 0.00282 0.00422 0.01056 0.03580 0.03900 Eigenvalues --- 0.04143 0.05211 0.05377 0.08914 0.09409 Eigenvalues --- 0.12499 0.12959 0.13940 0.14752 0.15930 Eigenvalues --- 0.15977 0.16042 0.16092 0.18413 0.21793 Eigenvalues --- 0.21932 0.21975 0.27404 0.28500 0.28523 Eigenvalues --- 0.35966 0.36703 0.37163 0.37207 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37232 0.37245 Eigenvalues --- 0.53508 0.619781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76599590D-03. Quartic linear search produced a step of -0.51390. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.07005162 RMS(Int)= 0.00699398 Iteration 2 RMS(Cart)= 0.00733679 RMS(Int)= 0.00242899 Iteration 3 RMS(Cart)= 0.00006274 RMS(Int)= 0.00242804 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00242804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05007 -0.00020 -0.00295 0.00568 0.00274 2.05281 R2 2.04484 0.00062 0.00002 0.00244 0.00246 2.04730 R3 2.92764 -0.00052 -0.00017 -0.00375 -0.00393 2.92372 R4 2.86400 -0.00244 -0.00465 0.00497 0.00032 2.86432 R5 2.04881 0.00111 -0.00355 0.00888 0.00533 2.05414 R6 2.05456 -0.00048 -0.00305 0.00398 0.00094 2.05549 R7 2.87186 -0.00017 -0.00424 0.01069 0.00644 2.87830 R8 2.03007 0.00105 0.00712 -0.00366 0.00346 2.03353 R9 2.47582 0.01158 0.01082 0.01543 0.02626 2.50208 R10 2.02973 0.00110 0.00178 0.00487 0.00665 2.03639 R11 2.51965 -0.02142 -0.02775 0.03976 0.01201 2.53166 R12 2.02157 0.00131 0.00728 -0.00331 0.00397 2.02554 R13 2.02946 0.00036 -0.00440 0.00992 0.00552 2.03498 R14 2.03106 -0.00087 -0.00278 0.00416 0.00138 2.03244 R15 2.02799 0.00096 0.00107 0.00489 0.00596 2.03395 A1 1.88120 -0.00005 0.00281 -0.00424 -0.00149 1.87971 A2 1.89158 0.00087 0.00029 0.00331 0.00366 1.89524 A3 1.92581 -0.00039 -0.00713 0.01559 0.00848 1.93429 A4 1.91478 0.00067 -0.00336 0.01312 0.00971 1.92449 A5 1.91053 0.00032 0.01053 -0.01200 -0.00147 1.90906 A6 1.93896 -0.00137 -0.00314 -0.01518 -0.01829 1.92068 A7 1.89736 0.00000 0.01120 -0.02085 -0.00955 1.88782 A8 1.88718 -0.00009 0.00089 0.00903 0.01011 1.89728 A9 2.00116 0.00126 0.00147 0.00389 0.00545 2.00661 A10 1.86019 -0.00004 0.00789 -0.01152 -0.00352 1.85668 A11 1.90064 -0.00067 0.00172 0.00041 0.00222 1.90286 A12 1.91217 -0.00054 -0.02300 0.01759 -0.00541 1.90675 A13 2.02164 -0.00468 -0.01654 -0.01158 -0.02204 1.99959 A14 2.17648 0.00771 0.01499 0.03396 0.05500 2.23148 A15 2.07830 -0.00261 -0.00274 -0.03000 -0.02672 2.05158 A16 2.02896 -0.00024 -0.00437 -0.00863 -0.01147 2.01750 A17 2.15730 0.00202 0.00049 0.03216 0.03419 2.19148 A18 2.09652 -0.00173 0.00046 -0.02443 -0.02243 2.07409 A19 2.15483 -0.00177 0.00193 -0.02453 -0.02591 2.12892 A20 2.08562 0.00499 0.00824 0.04783 0.05275 2.13837 A21 2.03879 -0.00284 -0.00822 -0.01382 -0.02536 2.01343 A22 2.11346 0.00175 -0.00266 0.04597 0.03428 2.14774 A23 2.12221 0.00032 0.00927 -0.00720 -0.00697 2.11524 A24 2.02890 -0.00011 0.00105 -0.00683 -0.01488 2.01402 D1 1.14440 -0.00030 -0.01564 0.02736 0.01172 1.15612 D2 -3.12581 -0.00039 0.00028 0.00768 0.00788 -3.11793 D3 -0.98708 -0.00030 -0.02762 0.03989 0.01232 -0.97475 D4 -3.08897 0.00051 -0.01399 0.03154 0.01758 -3.07138 D5 -1.07599 0.00042 0.00193 0.01185 0.01374 -1.06225 D6 1.06274 0.00051 -0.02597 0.04407 0.01818 1.08093 D7 -0.97415 0.00047 -0.00508 0.01534 0.01025 -0.96391 D8 1.03883 0.00037 0.01083 -0.00434 0.00640 1.04523 D9 -3.10563 0.00046 -0.01706 0.02787 0.01085 -3.09478 D10 -0.64628 -0.00158 -0.00521 -0.05088 -0.05620 -0.70248 D11 2.46459 0.00047 0.07614 -0.08513 -0.00878 2.45580 D12 -2.71378 -0.00147 -0.01073 -0.04772 -0.05860 -2.77238 D13 0.39709 0.00058 0.07062 -0.08197 -0.01118 0.38590 D14 1.45209 -0.00164 -0.01148 -0.04632 -0.05802 1.39408 D15 -1.72022 0.00041 0.06987 -0.08057 -0.01060 -1.73082 D16 2.65558 0.00240 0.05850 0.01482 0.07386 2.72945 D17 -0.35958 -0.00119 -0.10396 0.08813 -0.01622 -0.37581 D18 0.52589 0.00203 0.04145 0.03891 0.08083 0.60672 D19 -2.48928 -0.00156 -0.12100 0.11222 -0.00926 -2.49854 D20 -1.50244 0.00276 0.04371 0.04270 0.08679 -1.41565 D21 1.76558 -0.00083 -0.11875 0.11601 -0.00329 1.76228 D22 -0.05983 0.00233 0.11962 -0.07215 0.04659 -0.01324 D23 -3.10289 -0.00227 0.05913 -0.18937 -0.13091 3.04939 D24 -3.07120 -0.00127 -0.04897 0.00194 -0.04636 -3.11756 D25 0.16893 -0.00586 -0.10945 -0.11528 -0.22386 -0.05493 D26 -3.06379 -0.00569 -0.11808 -0.03010 -0.14751 3.07188 D27 -0.13604 0.00543 0.04107 0.15033 0.19117 0.05513 D28 0.04594 -0.00354 -0.03340 -0.06530 -0.09847 -0.05252 D29 2.97369 0.00759 0.12576 0.11513 0.24022 -3.06928 Item Value Threshold Converged? Maximum Force 0.021423 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.225567 0.001800 NO RMS Displacement 0.072047 0.001200 NO Predicted change in Energy=-4.657665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021205 1.197154 0.267699 2 1 0 -1.875500 1.748962 -0.656596 3 1 0 -3.075378 1.239577 0.513953 4 6 0 -1.582398 -0.269083 0.041183 5 1 0 -0.509326 -0.278746 -0.132009 6 1 0 -1.750115 -0.829091 0.958460 7 6 0 -2.278181 -0.977351 -1.113881 8 1 0 -1.729894 -1.806732 -1.525578 9 6 0 -1.216151 1.812158 1.395132 10 1 0 -0.226790 2.148021 1.131307 11 6 0 -3.435842 -0.668469 -1.677355 12 1 0 -4.029683 0.157072 -1.338630 13 1 0 -3.811012 -1.180225 -2.547407 14 6 0 -1.627686 1.947105 2.662891 15 1 0 -0.999423 2.333531 3.445650 16 1 0 -2.581786 1.565340 2.982916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086298 0.000000 3 H 1.083384 1.751960 0.000000 4 C 1.547163 2.155298 2.174525 0.000000 5 H 2.150309 2.500644 3.050770 1.087002 0.000000 6 H 2.157849 3.044747 2.496657 1.087720 1.741138 7 C 2.589068 2.793572 2.863588 1.523131 2.140320 8 H 3.510561 3.663235 3.905127 2.200195 2.401367 9 C 1.515732 2.155996 2.135661 2.509757 2.683960 10 H 2.206783 2.464566 3.053006 2.977992 2.750453 11 C 3.043844 3.052964 2.927867 2.558933 3.332338 12 H 2.774175 2.764017 2.348315 2.841601 3.746837 13 H 4.096360 3.987670 3.970961 3.535208 4.189027 14 C 2.540517 3.334616 2.685952 3.433205 3.743876 15 H 3.526296 4.235286 3.755152 4.324796 4.456886 16 H 2.796822 3.711954 2.538805 3.608002 4.171151 6 7 8 9 10 6 H 0.000000 7 C 2.143695 0.000000 8 H 2.669576 1.076098 0.000000 9 C 2.729834 3.899283 4.678765 0.000000 10 H 3.348670 4.360851 4.995842 1.077610 0.000000 11 C 3.132889 1.324043 2.056438 4.529979 5.110696 12 H 3.383130 2.098854 3.029935 4.257784 4.952420 13 H 4.081874 2.108489 2.401603 5.588494 6.120196 14 C 3.259960 4.820746 5.625390 1.339696 2.085336 15 H 4.092900 5.778104 6.510643 2.126835 2.446949 16 H 3.243979 4.831273 5.694129 2.108775 3.051881 11 12 13 14 15 11 C 0.000000 12 H 1.071867 0.000000 13 H 1.076865 1.815853 0.000000 14 C 5.380371 4.998598 6.457113 0.000000 15 H 6.418202 6.067024 7.494548 1.075523 0.000000 16 H 5.238076 4.770261 6.295522 1.076321 1.818821 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 0.401714 -0.345828 0.441315 2 1 0 0.060479 -0.558482 1.450463 3 1 0 0.297975 -1.254294 -0.139759 4 6 0 -0.484301 0.774603 -0.153098 5 1 0 -0.300465 1.686353 0.409475 6 1 0 -0.159715 0.972308 -1.172261 7 6 0 -1.979078 0.482099 -0.149988 8 1 0 -2.606097 1.356287 -0.175060 9 6 0 1.854425 0.086689 0.443571 10 1 0 2.143435 0.743170 1.247778 11 6 0 -2.575962 -0.697851 -0.082621 12 1 0 -2.020279 -1.613039 -0.032151 13 1 0 -3.644804 -0.802238 -0.003144 14 6 0 2.773112 -0.263666 -0.466402 15 1 0 3.779074 0.116809 -0.460998 16 1 0 2.510935 -0.863149 -1.321007 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0953445 1.5312530 1.4637466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3862492225 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) = -231.687466830 A.U. after 11 cycles Convg = 0.5412D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002409225 -0.000657916 0.004554672 2 1 0.000623439 0.000538843 0.002263560 3 1 -0.000196498 -0.001195197 -0.000002130 4 6 -0.004096103 -0.002100025 -0.000648386 5 1 -0.001323226 -0.001421630 -0.001632291 6 1 0.000260564 0.000551710 -0.000651691 7 6 -0.003285148 0.000986929 -0.008091530 8 1 0.001012647 -0.001158944 0.001494067 9 6 -0.005037178 0.008811321 0.024498231 10 1 -0.000562749 -0.000212587 0.000069480 11 6 0.009265368 0.005660339 0.002854105 12 1 -0.001429906 0.000850079 0.000666832 13 1 0.001227987 -0.003067478 0.005050248 14 6 0.007268128 -0.014105242 -0.024264156 15 1 0.000326341 0.002291209 -0.004351383 16 1 -0.001644439 0.004228590 -0.001809628 ------------------------------------------------------------------- Cartesian Forces: Max 0.024498231 RMS 0.006296207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031383291 RMS 0.004607354 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 10 12 Trust test= 2.20D-01 RLast= 6.03D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.835 Quartic linear search produced a step of -0.35191. Iteration 1 RMS(Cart)= 0.04168469 RMS(Int)= 0.00081792 Iteration 2 RMS(Cart)= 0.00098191 RMS(Int)= 0.00036535 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00036535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05281 -0.00157 -0.00298 0.00000 -0.00298 2.04982 R2 2.04730 0.00014 -0.00085 0.00000 -0.00085 2.04645 R3 2.92372 0.00032 0.00126 0.00000 0.00126 2.92498 R4 2.86432 -0.00376 -0.00329 0.00000 -0.00329 2.86102 R5 2.05414 -0.00103 -0.00431 0.00000 -0.00431 2.04983 R6 2.05549 -0.00087 -0.00242 0.00000 -0.00242 2.05308 R7 2.87830 -0.00612 -0.00517 0.00000 -0.00517 2.87313 R8 2.03353 0.00084 0.00366 0.00000 0.00366 2.03719 R9 2.50208 -0.01077 -0.00183 0.00000 -0.00183 2.50025 R10 2.03639 -0.00060 -0.00112 0.00000 -0.00112 2.03527 R11 2.53166 -0.03138 -0.02323 0.00000 -0.02323 2.50843 R12 2.02554 0.00166 0.00359 0.00000 0.00359 2.02913 R13 2.03498 -0.00305 -0.00496 0.00000 -0.00496 2.03002 R14 2.03244 -0.00215 -0.00239 0.00000 -0.00239 2.03006 R15 2.03395 -0.00058 -0.00137 0.00000 -0.00137 2.03259 A1 1.87971 0.00062 0.00245 0.00000 0.00244 1.88215 A2 1.89524 0.00027 -0.00109 0.00000 -0.00109 1.89415 A3 1.93429 -0.00221 -0.00787 0.00000 -0.00788 1.92641 A4 1.92449 -0.00123 -0.00572 0.00000 -0.00568 1.91881 A5 1.90906 0.00036 0.00772 0.00000 0.00770 1.91677 A6 1.92068 0.00213 0.00428 0.00000 0.00429 1.92496 A7 1.88782 0.00259 0.01103 0.00000 0.01105 1.89887 A8 1.89728 -0.00045 -0.00295 0.00000 -0.00282 1.89446 A9 2.00661 -0.00144 -0.00091 0.00000 -0.00083 2.00578 A10 1.85668 -0.00008 0.00664 0.00000 0.00666 1.86333 A11 1.90286 -0.00163 0.00040 0.00000 0.00043 1.90329 A12 1.90675 0.00111 -0.01384 0.00000 -0.01377 1.89298 A13 1.99959 0.00168 -0.00357 0.00000 -0.00195 1.99764 A14 2.23148 -0.00640 -0.00909 0.00000 -0.00746 2.22402 A15 2.05158 0.00475 0.00753 0.00000 0.00917 2.06075 A16 2.01750 0.00246 0.00104 0.00000 0.00145 2.01895 A17 2.19148 -0.00512 -0.01169 0.00000 -0.01128 2.18020 A18 2.07409 0.00266 0.00821 0.00000 0.00862 2.08271 A19 2.12892 0.00239 0.01044 0.00000 0.01055 2.13947 A20 2.13837 -0.00384 -0.01292 0.00000 -0.01282 2.12555 A21 2.01343 0.00171 0.00330 0.00000 0.00340 2.01683 A22 2.14774 -0.00397 -0.01388 0.00000 -0.01386 2.13388 A23 2.11524 0.00171 0.00880 0.00000 0.00882 2.12406 A24 2.01402 0.00287 0.00596 0.00000 0.00598 2.02000 D1 1.15612 -0.00110 -0.01483 0.00000 -0.01484 1.14129 D2 -3.11793 -0.00007 -0.00258 0.00000 -0.00258 -3.12051 D3 -0.97475 0.00003 -0.02325 0.00000 -0.02324 -0.99799 D4 -3.07138 -0.00090 -0.01577 0.00000 -0.01578 -3.08717 D5 -1.06225 0.00013 -0.00352 0.00000 -0.00353 -1.06578 D6 1.08093 0.00023 -0.02418 0.00000 -0.02419 1.05674 D7 -0.96391 0.00013 -0.00709 0.00000 -0.00708 -0.97099 D8 1.04523 0.00116 0.00516 0.00000 0.00517 1.05040 D9 -3.09478 0.00126 -0.01550 0.00000 -0.01549 -3.11027 D10 -0.70248 -0.00080 0.01621 0.00000 0.01615 -0.68633 D11 2.45580 -0.00075 0.05523 0.00000 0.05531 2.51111 D12 -2.77238 -0.00044 0.01327 0.00000 0.01317 -2.75921 D13 0.38590 -0.00039 0.05229 0.00000 0.05233 0.43823 D14 1.39408 -0.00050 0.01255 0.00000 0.01251 1.40658 D15 -1.73082 -0.00044 0.05157 0.00000 0.05166 -1.67916 D16 2.72945 0.00200 0.01406 0.00000 0.01430 2.74375 D17 -0.37581 0.00058 -0.06548 0.00000 -0.06562 -0.44143 D18 0.60672 0.00086 -0.00006 0.00000 0.00013 0.60685 D19 -2.49854 -0.00056 -0.07960 0.00000 -0.07979 -2.57833 D20 -1.41565 0.00124 -0.00061 0.00000 -0.00047 -1.41612 D21 1.76228 -0.00017 -0.08016 0.00000 -0.08039 1.68189 D22 -0.01324 0.00024 0.06551 0.00000 0.06527 0.05203 D23 3.04939 0.00445 0.08656 0.00000 0.08631 3.13570 D24 -3.11756 -0.00115 -0.01722 0.00000 -0.01697 -3.13453 D25 -0.05493 0.00306 0.00383 0.00000 0.00407 -0.05086 D26 3.07188 0.00229 -0.02895 0.00000 -0.02886 3.04302 D27 0.05513 -0.00408 -0.03915 0.00000 -0.03906 0.01607 D28 -0.05252 0.00236 0.01178 0.00000 0.01169 -0.04083 D29 -3.06928 -0.00402 0.00158 0.00000 0.00149 -3.06778 Item Value Threshold Converged? Maximum Force 0.031383 0.000450 NO RMS Force 0.004607 0.000300 NO Maximum Displacement 0.142932 0.001800 NO RMS Displacement 0.041764 0.001200 NO Predicted change in Energy=-9.689649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999108 1.220761 0.250397 2 1 0 -1.819052 1.771772 -0.666438 3 1 0 -3.059734 1.269106 0.463656 4 6 0 -1.571123 -0.250611 0.032053 5 1 0 -0.498315 -0.282935 -0.124985 6 1 0 -1.771328 -0.807540 0.943153 7 6 0 -2.263362 -0.954351 -1.124300 8 1 0 -1.723609 -1.799552 -1.519851 9 6 0 -1.217097 1.830836 1.394263 10 1 0 -0.223730 2.169386 1.152249 11 6 0 -3.445648 -0.670971 -1.646241 12 1 0 -4.041755 0.157256 -1.312064 13 1 0 -3.848009 -1.228287 -2.471771 14 6 0 -1.644837 1.913689 2.648127 15 1 0 -1.020475 2.274602 3.444336 16 1 0 -2.603186 1.526061 2.945152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084720 0.000000 3 H 1.082933 1.751878 0.000000 4 C 1.547831 2.153924 2.170664 0.000000 5 H 2.157405 2.501867 3.052245 1.084723 0.000000 6 H 2.155412 3.040708 2.490454 1.086441 1.742610 7 C 2.586645 2.799784 2.845975 1.520393 2.136544 8 H 3.511690 3.673115 3.890526 2.197925 2.397316 9 C 1.513989 2.147632 2.139365 2.512642 2.700516 10 H 2.205719 2.451688 3.054110 2.987758 2.778597 11 C 3.044399 3.093998 2.892144 2.550925 3.339396 12 H 2.782936 2.822038 2.313819 2.842011 3.762830 13 H 4.102008 4.046757 3.933838 3.522668 4.197802 14 C 2.520867 3.322173 2.681293 3.396097 3.718847 15 H 3.502792 4.217703 3.748873 4.280606 4.421956 16 H 2.778457 3.703892 2.536195 3.564809 4.138682 6 7 8 9 10 6 H 0.000000 7 C 2.130261 0.000000 8 H 2.655702 1.078034 0.000000 9 C 2.733441 3.898088 4.682769 0.000000 10 H 3.361677 4.370413 5.014202 1.077017 0.000000 11 C 3.086577 1.323075 2.062786 4.524394 5.126396 12 H 3.342405 2.105613 3.040735 4.254852 4.969791 13 H 4.018872 2.098053 2.396992 5.588036 6.149236 14 C 3.213724 4.779062 5.582688 1.327404 2.079082 15 H 4.039714 5.730910 6.460362 2.106748 2.428896 16 H 3.185228 4.777904 5.636453 2.102234 3.047980 11 12 13 14 15 11 C 0.000000 12 H 1.073767 0.000000 13 H 1.074241 1.817191 0.000000 14 C 5.325879 4.951100 6.398385 0.000000 15 H 6.361748 6.019520 7.434077 1.074260 0.000000 16 H 5.159223 4.697553 6.203150 1.075598 1.820568 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 0.407753 -0.321922 0.482354 2 1 0 0.084389 -0.466245 1.507647 3 1 0 0.278183 -1.260742 -0.041642 4 6 0 -0.478753 0.769995 -0.163871 5 1 0 -0.293599 1.713239 0.338753 6 1 0 -0.169225 0.899555 -1.197196 7 6 0 -1.971078 0.480094 -0.141077 8 1 0 -2.596821 1.354280 -0.221103 9 6 0 1.863542 0.091864 0.442069 10 1 0 2.174459 0.780224 1.209830 11 6 0 -2.559478 -0.703462 -0.081855 12 1 0 -2.007079 -1.620142 0.004922 13 1 0 -3.628921 -0.803504 -0.065194 14 6 0 2.734132 -0.281644 -0.487752 15 1 0 3.734746 0.107404 -0.525784 16 1 0 2.447163 -0.913617 -1.309440 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9092469 1.5476703 1.4824640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9477011066 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) = -231.688479200 A.U. after 11 cycles Convg = 0.3682D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027384 0.000063452 0.001562553 2 1 -0.000322299 0.000598863 0.000626221 3 1 -0.000111378 -0.000455413 0.000608570 4 6 -0.003813747 -0.000409300 -0.001783717 5 1 0.000177245 -0.000337956 -0.000756379 6 1 0.001095819 0.000196117 0.000482900 7 6 -0.005744578 -0.002397883 -0.002929622 8 1 0.000101295 0.000860843 0.000393648 9 6 -0.002721470 0.001567831 0.012427742 10 1 -0.000585746 0.000580184 0.000047453 11 6 0.008765901 0.005018448 0.001443674 12 1 -0.000078140 -0.000631560 0.000756426 13 1 0.000579498 -0.001818268 0.002049921 14 6 0.005758799 -0.009409931 -0.011361766 15 1 -0.000503737 0.003036920 -0.002091410 16 1 -0.001570078 0.003537653 -0.001476214 ------------------------------------------------------------------- Cartesian Forces: Max 0.012427742 RMS 0.003631476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015466701 RMS 0.002585552 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 10 12 13 Eigenvalues --- 0.00202 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00262 0.00525 0.02869 0.03797 0.04214 Eigenvalues --- 0.04552 0.05243 0.05391 0.08771 0.09504 Eigenvalues --- 0.12440 0.13082 0.14067 0.15929 0.15956 Eigenvalues --- 0.15998 0.16049 0.17100 0.19587 0.21679 Eigenvalues --- 0.21970 0.22016 0.28269 0.28512 0.28712 Eigenvalues --- 0.36219 0.36709 0.37188 0.37200 0.37228 Eigenvalues --- 0.37229 0.37230 0.37231 0.37235 0.37279 Eigenvalues --- 0.58082 0.673421000.000001000.000001000.00000 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=-2.78495284D-03. Quartic linear search produced a step of 0.19781. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03057602 RMS(Int)= 0.00048100 Iteration 2 RMS(Cart)= 0.00064380 RMS(Int)= 0.00014902 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04982 -0.00028 -0.00059 0.00113 0.00054 2.05037 R2 2.04645 0.00021 -0.00017 0.00049 0.00033 2.04677 R3 2.92498 -0.00011 0.00025 -0.00035 -0.00010 2.92487 R4 2.86102 -0.00194 -0.00065 -0.00145 -0.00210 2.85892 R5 2.04983 0.00029 -0.00085 0.00221 0.00136 2.05119 R6 2.05308 0.00010 -0.00048 0.00131 0.00083 2.05391 R7 2.87313 -0.00343 -0.00102 -0.00151 -0.00253 2.87059 R8 2.03719 -0.00077 0.00072 -0.00279 -0.00207 2.03512 R9 2.50025 -0.00941 -0.00036 -0.00932 -0.00969 2.49056 R10 2.03527 -0.00037 -0.00022 -0.00016 -0.00038 2.03488 R11 2.50843 -0.01547 -0.00459 -0.00634 -0.01093 2.49750 R12 2.02913 -0.00021 0.00071 -0.00251 -0.00180 2.02733 R13 2.03002 -0.00085 -0.00098 0.00143 0.00045 2.03047 R14 2.03006 -0.00082 -0.00047 0.00030 -0.00017 2.02989 R15 2.03259 -0.00028 -0.00027 0.00004 -0.00023 2.03235 A1 1.88215 0.00017 0.00048 -0.00038 0.00010 1.88225 A2 1.89415 0.00012 -0.00022 0.00107 0.00085 1.89500 A3 1.92641 -0.00073 -0.00156 0.00029 -0.00127 1.92514 A4 1.91881 -0.00014 -0.00112 0.00294 0.00181 1.92062 A5 1.91677 -0.00019 0.00152 -0.00431 -0.00279 1.91398 A6 1.92496 0.00076 0.00085 0.00047 0.00132 1.92628 A7 1.89887 0.00127 0.00219 -0.00322 -0.00104 1.89783 A8 1.89446 -0.00030 -0.00056 0.00007 -0.00051 1.89395 A9 2.00578 -0.00135 -0.00016 -0.00054 -0.00072 2.00506 A10 1.86333 -0.00038 0.00132 -0.00446 -0.00314 1.86020 A11 1.90329 -0.00065 0.00008 -0.00353 -0.00345 1.89984 A12 1.89298 0.00146 -0.00272 0.01139 0.00866 1.90164 A13 1.99764 0.00161 -0.00039 0.00145 0.00078 1.99842 A14 2.22402 -0.00423 -0.00148 -0.00390 -0.00566 2.21836 A15 2.06075 0.00263 0.00181 0.00198 0.00350 2.06425 A16 2.01895 0.00123 0.00029 0.00033 0.00057 2.01952 A17 2.18020 -0.00223 -0.00223 -0.00004 -0.00232 2.17789 A18 2.08271 0.00104 0.00171 0.00037 0.00203 2.08474 A19 2.13947 0.00065 0.00209 -0.00031 0.00154 2.14101 A20 2.12555 -0.00178 -0.00254 -0.00068 -0.00346 2.12210 A21 2.01683 0.00125 0.00067 0.00271 0.00314 2.01998 A22 2.13388 -0.00130 -0.00274 0.00311 -0.00023 2.13365 A23 2.12406 0.00031 0.00174 -0.00025 0.00090 2.12496 A24 2.02000 0.00156 0.00118 0.00309 0.00367 2.02367 D1 1.14129 -0.00034 -0.00293 0.01549 0.01256 1.15384 D2 -3.12051 -0.00026 -0.00051 0.00852 0.00801 -3.11251 D3 -0.99799 0.00048 -0.00460 0.02296 0.01836 -0.97963 D4 -3.08717 -0.00014 -0.00312 0.01734 0.01421 -3.07295 D5 -1.06578 -0.00007 -0.00070 0.01036 0.00966 -1.05612 D6 1.05674 0.00068 -0.00478 0.02480 0.02002 1.07675 D7 -0.97099 0.00002 -0.00140 0.01417 0.01277 -0.95822 D8 1.05040 0.00010 0.00102 0.00720 0.00822 1.05862 D9 -3.11027 0.00084 -0.00306 0.02164 0.01857 -3.09170 D10 -0.68633 -0.00030 0.00320 -0.04551 -0.04231 -0.72864 D11 2.51111 -0.00122 0.01094 -0.05964 -0.04871 2.46240 D12 -2.75921 0.00006 0.00261 -0.04255 -0.03994 -2.79915 D13 0.43823 -0.00086 0.01035 -0.05668 -0.04633 0.39190 D14 1.40658 -0.00013 0.00247 -0.04370 -0.04122 1.36536 D15 -1.67916 -0.00105 0.01022 -0.05783 -0.04762 -1.72678 D16 2.74375 0.00054 0.00283 0.05674 0.05953 2.80327 D17 -0.44143 0.00106 -0.01298 0.04369 0.03073 -0.41070 D18 0.60685 0.00033 0.00003 0.06405 0.06404 0.67088 D19 -2.57833 0.00084 -0.01578 0.05100 0.03524 -2.54309 D20 -1.41612 0.00033 -0.00009 0.06502 0.06491 -1.35120 D21 1.68189 0.00085 -0.01590 0.05197 0.03611 1.71801 D22 0.05203 -0.00101 0.01291 -0.02914 -0.01619 0.03584 D23 3.13570 0.00163 0.01707 0.00821 0.02533 -3.12216 D24 -3.13453 -0.00051 -0.00336 -0.04263 -0.04602 3.10264 D25 -0.05086 0.00213 0.00081 -0.00527 -0.00450 -0.05536 D26 3.04302 0.00328 -0.00571 0.04608 0.04037 3.08339 D27 0.01607 -0.00299 -0.00773 -0.01880 -0.02655 -0.01048 D28 -0.04083 0.00233 0.00231 0.03147 0.03380 -0.00703 D29 -3.06778 -0.00394 0.00030 -0.03341 -0.03311 -3.10090 Item Value Threshold Converged? Maximum Force 0.015467 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.097838 0.001800 NO RMS Displacement 0.030660 0.001200 NO Predicted change in Energy=-9.945221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013443 1.202005 0.269024 2 1 0 -1.862776 1.766568 -0.645204 3 1 0 -3.069351 1.233219 0.508194 4 6 0 -1.567847 -0.259984 0.024799 5 1 0 -0.495665 -0.274178 -0.143748 6 1 0 -1.746835 -0.831454 0.931825 7 6 0 -2.256836 -0.952266 -1.138627 8 1 0 -1.737986 -1.818219 -1.513750 9 6 0 -1.216867 1.813188 1.400712 10 1 0 -0.220150 2.134537 1.150073 11 6 0 -3.427416 -0.649953 -1.663359 12 1 0 -4.020332 0.175437 -1.319682 13 1 0 -3.840909 -1.213677 -2.479292 14 6 0 -1.639898 1.921039 2.648146 15 1 0 -1.019701 2.315127 3.431659 16 1 0 -2.614356 1.577835 2.946963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085008 0.000000 3 H 1.083106 1.752316 0.000000 4 C 1.547777 2.154716 2.172058 0.000000 5 H 2.157116 2.507009 3.053053 1.085443 0.000000 6 H 2.155305 3.041411 2.488249 1.086881 1.741506 7 C 2.584880 2.791202 2.854565 1.519053 2.133381 8 H 3.517941 3.690615 3.895133 2.196401 2.409218 9 C 1.512877 2.145960 2.136504 2.512840 2.694919 10 H 2.204941 2.461024 3.056522 2.969218 2.748052 11 C 3.027073 3.053574 2.896582 2.541643 3.323490 12 H 2.757794 2.764357 2.316117 2.830531 3.742761 13 H 4.090035 4.019794 3.937978 3.513803 4.186655 14 C 2.513319 3.304496 2.663799 3.412331 3.731343 15 H 3.496974 4.199108 3.730716 4.305619 4.445520 16 H 2.770145 3.674800 2.504671 3.607187 4.179869 6 7 8 9 10 6 H 0.000000 7 C 2.135760 0.000000 8 H 2.637162 1.076938 0.000000 9 C 2.737673 3.895833 4.685379 0.000000 10 H 3.342977 4.349091 5.002405 1.076814 0.000000 11 C 3.097140 1.317950 2.059466 4.510224 5.094638 12 H 3.354386 2.101051 3.036681 4.235822 4.937524 13 H 4.020816 2.091651 2.391657 5.576911 6.123130 14 C 3.245521 4.793344 5.595807 1.321621 2.074967 15 H 4.083976 5.752728 6.485179 2.101324 2.424361 16 H 3.258534 4.818847 5.674431 2.097442 3.044824 11 12 13 14 15 11 C 0.000000 12 H 1.072816 0.000000 13 H 1.074480 1.818385 0.000000 14 C 5.328630 4.945427 6.400118 0.000000 15 H 6.367731 6.013094 7.439826 1.074171 0.000000 16 H 5.184513 4.706140 6.224244 1.075476 1.822486 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 0.406911 -0.329271 0.451315 2 1 0 0.080227 -0.513664 1.469411 3 1 0 0.293314 -1.251124 -0.105822 4 6 0 -0.488328 0.774654 -0.161473 5 1 0 -0.306297 1.704805 0.367554 6 1 0 -0.179521 0.937661 -1.190733 7 6 0 -1.977863 0.477890 -0.134302 8 1 0 -2.607942 1.344080 -0.246158 9 6 0 1.857553 0.099883 0.435092 10 1 0 2.147780 0.794718 1.204832 11 6 0 -2.551408 -0.706825 -0.067305 12 1 0 -1.990644 -1.618236 0.008904 13 1 0 -3.620357 -0.815642 -0.071119 14 6 0 2.744216 -0.273604 -0.471008 15 1 0 3.752238 0.097512 -0.473602 16 1 0 2.484724 -0.936470 -1.277184 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0647605 1.5497272 1.4793062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2105627093 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) = -231.689362836 A.U. after 11 cycles Convg = 0.1770D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607853 -0.000137488 0.001185833 2 1 -0.000244701 0.000448123 0.000620983 3 1 -0.000109623 -0.000652659 0.000350003 4 6 -0.001742324 0.000750079 -0.002009762 5 1 0.000080784 -0.000072269 -0.000551074 6 1 0.000481346 -0.000163688 -0.000292538 7 6 -0.002471929 -0.004280500 0.002648760 8 1 0.001379295 0.001223798 -0.000985991 9 6 -0.000711957 0.000500870 0.006206087 10 1 -0.000316936 0.000392445 -0.000115849 11 6 0.002280357 0.003126502 -0.000395959 12 1 0.000245944 0.000804854 -0.000371579 13 1 0.000498135 -0.000781290 0.001488254 14 6 0.001921875 -0.004027430 -0.005409247 15 1 -0.000045982 0.000982145 -0.001455528 16 1 -0.000636431 0.001886509 -0.000912392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206087 RMS 0.001841466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007831911 RMS 0.001340799 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 10 12 13 14 Trust test= 8.89D-01 RLast= 1.93D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00145 0.00237 0.00237 0.00238 0.00246 Eigenvalues --- 0.00350 0.01114 0.02727 0.03851 0.04188 Eigenvalues --- 0.04985 0.05218 0.05382 0.08807 0.09455 Eigenvalues --- 0.12423 0.13114 0.14083 0.15714 0.15940 Eigenvalues --- 0.15958 0.16001 0.16089 0.18632 0.21749 Eigenvalues --- 0.21925 0.21982 0.26711 0.28518 0.28538 Eigenvalues --- 0.35980 0.36707 0.37088 0.37190 0.37223 Eigenvalues --- 0.37228 0.37230 0.37230 0.37233 0.37245 Eigenvalues --- 0.56961 0.626031000.000001000.000001000.00000 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=-3.17709829D-03. Quartic linear search produced a step of 0.82870. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.08110075 RMS(Int)= 0.00268678 Iteration 2 RMS(Cart)= 0.00311113 RMS(Int)= 0.00035772 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00035770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05037 -0.00032 0.00045 -0.00243 -0.00197 2.04839 R2 2.04677 0.00017 0.00027 -0.00021 0.00006 2.04684 R3 2.92487 -0.00028 -0.00008 -0.00183 -0.00191 2.92296 R4 2.85892 -0.00126 -0.00174 -0.01103 -0.01277 2.84615 R5 2.05119 0.00017 0.00113 -0.00147 -0.00034 2.05085 R6 2.05391 -0.00024 0.00069 -0.00177 -0.00108 2.05283 R7 2.87059 -0.00274 -0.00210 -0.01389 -0.01599 2.85460 R8 2.03512 0.00002 -0.00172 0.00054 -0.00118 2.03394 R9 2.49056 -0.00225 -0.00803 0.00185 -0.00618 2.48439 R10 2.03488 -0.00015 -0.00032 -0.00074 -0.00106 2.03382 R11 2.49750 -0.00783 -0.00906 -0.02469 -0.03374 2.46376 R12 2.02733 0.00036 -0.00149 0.00130 -0.00019 2.02714 R13 2.03047 -0.00091 0.00037 -0.00486 -0.00449 2.02599 R14 2.02989 -0.00073 -0.00014 -0.00401 -0.00415 2.02574 R15 2.03235 -0.00028 -0.00019 -0.00144 -0.00163 2.03073 A1 1.88225 0.00018 0.00009 0.00220 0.00227 1.88452 A2 1.89500 0.00011 0.00070 0.00320 0.00390 1.89891 A3 1.92514 -0.00066 -0.00105 -0.00842 -0.00947 1.91566 A4 1.92062 -0.00036 0.00150 -0.00085 0.00064 1.92126 A5 1.91398 0.00003 -0.00231 0.00351 0.00119 1.91517 A6 1.92628 0.00068 0.00109 0.00036 0.00145 1.92773 A7 1.89783 0.00079 -0.00086 0.01004 0.00916 1.90699 A8 1.89395 -0.00002 -0.00043 -0.00026 -0.00069 1.89326 A9 2.00506 -0.00060 -0.00060 -0.00479 -0.00539 1.99968 A10 1.86020 -0.00012 -0.00260 -0.00023 -0.00282 1.85737 A11 1.89984 -0.00039 -0.00286 -0.00327 -0.00612 1.89372 A12 1.90164 0.00037 0.00717 -0.00118 0.00600 1.90764 A13 1.99842 0.00082 0.00064 -0.00692 -0.00656 1.99185 A14 2.21836 -0.00278 -0.00469 -0.01071 -0.01568 2.20268 A15 2.06425 0.00204 0.00290 0.02126 0.02389 2.08814 A16 2.01952 0.00065 0.00047 -0.00122 -0.00077 2.01875 A17 2.17789 -0.00141 -0.00192 -0.01390 -0.01584 2.16205 A18 2.08474 0.00079 0.00168 0.01536 0.01702 2.10176 A19 2.14101 0.00045 0.00128 0.00942 0.00989 2.15090 A20 2.12210 -0.00110 -0.00286 -0.01077 -0.01444 2.10766 A21 2.01998 0.00065 0.00260 0.00002 0.00182 2.02180 A22 2.13365 -0.00111 -0.00019 -0.01256 -0.01421 2.11944 A23 2.12496 0.00018 0.00074 0.00818 0.00747 2.13243 A24 2.02367 0.00103 0.00304 0.00550 0.00709 2.03076 D1 1.15384 -0.00022 0.01041 0.00654 0.01694 1.17078 D2 -3.11251 0.00004 0.00663 0.01149 0.01813 -3.09438 D3 -0.97963 0.00009 0.01521 0.00647 0.02169 -0.95795 D4 -3.07295 -0.00015 0.01178 0.01060 0.02238 -3.05058 D5 -1.05612 0.00011 0.00801 0.01555 0.02357 -1.03255 D6 1.07675 0.00017 0.01659 0.01053 0.02713 1.10388 D7 -0.95822 0.00010 0.01058 0.01466 0.02524 -0.93298 D8 1.05862 0.00036 0.00681 0.01961 0.02643 1.08505 D9 -3.09170 0.00041 0.01539 0.01459 0.02999 -3.06171 D10 -0.72864 -0.00031 -0.03506 -0.05171 -0.08680 -0.81544 D11 2.46240 -0.00093 -0.04036 -0.05796 -0.09830 2.36410 D12 -2.79915 -0.00015 -0.03309 -0.05145 -0.08457 -2.88372 D13 0.39190 -0.00076 -0.03840 -0.05770 -0.09607 0.29583 D14 1.36536 -0.00016 -0.03416 -0.05291 -0.08709 1.27827 D15 -1.72678 -0.00078 -0.03946 -0.05916 -0.09860 -1.82537 D16 2.80327 0.00005 0.04933 0.03934 0.08879 2.89206 D17 -0.41070 0.00151 0.02546 0.10099 0.12635 -0.28435 D18 0.67088 -0.00026 0.05307 0.03208 0.08524 0.75612 D19 -2.54309 0.00120 0.02920 0.09372 0.12280 -2.42030 D20 -1.35120 -0.00011 0.05379 0.03478 0.08870 -1.26251 D21 1.71801 0.00135 0.02993 0.09643 0.12626 1.84426 D22 0.03584 -0.00001 -0.01342 0.08678 0.07317 0.10900 D23 -3.12216 0.00033 0.02099 -0.01544 0.00541 -3.11675 D24 3.10264 0.00145 -0.03814 0.14939 0.11139 -3.06916 D25 -0.05536 0.00178 -0.00373 0.04717 0.04363 -0.01172 D26 3.08339 0.00133 0.03346 -0.00561 0.02785 3.11125 D27 -0.01048 -0.00151 -0.02200 -0.03512 -0.05706 -0.06754 D28 -0.00703 0.00070 0.02801 -0.01160 0.01635 0.00933 D29 -3.10090 -0.00214 -0.02744 -0.04111 -0.06856 3.11373 Item Value Threshold Converged? Maximum Force 0.007832 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.235562 0.001800 NO RMS Displacement 0.081241 0.001200 NO Predicted change in Energy=-1.514647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058910 1.149092 0.317933 2 1 0 -1.987430 1.738054 -0.589256 3 1 0 -3.098912 1.124751 0.619585 4 6 0 -1.557977 -0.284176 0.022483 5 1 0 -0.493768 -0.255162 -0.188262 6 1 0 -1.676808 -0.882510 0.921339 7 6 0 -2.256180 -0.968780 -1.128912 8 1 0 -1.754054 -1.851373 -1.485777 9 6 0 -1.229351 1.783187 1.403357 10 1 0 -0.236166 2.082378 1.116329 11 6 0 -3.395709 -0.603907 -1.673642 12 1 0 -3.912041 0.298156 -1.408318 13 1 0 -3.825504 -1.169416 -2.476690 14 6 0 -1.635988 1.937369 2.632453 15 1 0 -1.001998 2.369629 3.381013 16 1 0 -2.629575 1.671931 2.944101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083964 0.000000 3 H 1.083140 1.752949 0.000000 4 C 1.546764 2.155938 2.171655 0.000000 5 H 2.162830 2.522843 3.056723 1.085264 0.000000 6 H 2.153487 3.040681 2.478414 1.086309 1.739070 7 C 2.572481 2.773158 2.854875 1.510589 2.121360 8 H 3.514128 3.707047 3.885679 2.183895 2.412416 9 C 1.506118 2.132424 2.131455 2.507748 2.688718 10 H 2.197921 2.468706 3.059268 2.923057 2.689315 11 C 2.970927 2.940055 2.887081 2.521175 3.278603 12 H 2.671727 2.539349 2.335985 2.815656 3.671416 13 H 4.038100 3.923558 3.921487 3.488724 4.144060 14 C 2.481380 3.246944 2.617658 3.428307 3.750773 15 H 3.462547 4.139203 3.684054 4.316424 4.459546 16 H 2.737842 3.591843 2.433734 3.675667 4.252889 6 7 8 9 10 6 H 0.000000 7 C 2.132286 0.000000 8 H 2.595933 1.076315 0.000000 9 C 2.745633 3.878156 4.672519 0.000000 10 H 3.302125 4.293150 4.954729 1.076251 0.000000 11 C 3.125086 1.314682 2.070385 4.456372 4.998278 12 H 3.437665 2.103586 3.046865 4.160248 4.803056 13 H 4.030609 2.078350 2.395387 5.523826 6.030531 14 C 3.298681 4.793559 5.597170 1.303765 2.068613 15 H 4.133010 5.749554 6.485991 2.075265 2.407863 16 H 3.394776 4.868492 5.727480 2.084921 3.039345 11 12 13 14 15 11 C 0.000000 12 H 1.072714 0.000000 13 H 1.072106 1.817327 0.000000 14 C 5.300675 4.918868 6.367844 0.000000 15 H 6.334138 5.974700 7.403358 1.071977 0.000000 16 H 5.204801 4.740836 6.236063 1.074614 1.823919 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 0.401818 -0.355686 0.361980 2 1 0 0.067467 -0.663526 1.346064 3 1 0 0.317157 -1.207647 -0.301485 4 6 0 -0.503559 0.795998 -0.134404 5 1 0 -0.339661 1.672383 0.484373 6 1 0 -0.194696 1.067832 -1.139778 7 6 0 -1.980432 0.478623 -0.134481 8 1 0 -2.615634 1.340659 -0.243404 9 6 0 1.837240 0.095254 0.429882 10 1 0 2.077640 0.765396 1.236996 11 6 0 -2.517405 -0.718675 -0.053693 12 1 0 -1.945135 -1.609222 0.119937 13 1 0 -3.581534 -0.845572 -0.084305 14 6 0 2.748216 -0.246668 -0.437882 15 1 0 3.753184 0.119628 -0.367167 16 1 0 2.545949 -0.933017 -1.239635 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2977072 1.5718562 1.4879474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2922469696 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) = -231.689646525 A.U. after 11 cycles Convg = 0.5538D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143433 -0.000331919 -0.001644064 2 1 -0.000537080 0.000208271 -0.001126690 3 1 -0.000121954 -0.000847300 0.000059651 4 6 0.000336261 0.003268319 -0.001124140 5 1 0.001006060 0.001200745 0.000183500 6 1 -0.000060173 -0.000698311 -0.000142504 7 6 0.000012721 -0.002180723 0.004806735 8 1 -0.002243295 -0.001483012 -0.000035766 9 6 0.003404101 -0.003847934 -0.014036385 10 1 0.000555060 -0.000491975 0.000763161 11 6 0.002358578 0.002821718 -0.007891082 12 1 -0.001450302 -0.002081918 0.003155247 13 1 -0.001341255 -0.000633695 -0.000615114 14 6 -0.003585329 0.006445120 0.015420867 15 1 0.000042523 0.000150980 0.002006478 16 1 0.000480650 -0.001498366 0.000220107 ------------------------------------------------------------------- Cartesian Forces: Max 0.015420867 RMS 0.003749154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018194673 RMS 0.002601892 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Trust test= 1.87D-01 RLast= 3.98D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.923 Quartic linear search produced a step of -0.37657. Iteration 1 RMS(Cart)= 0.03062398 RMS(Int)= 0.00038121 Iteration 2 RMS(Cart)= 0.00044214 RMS(Int)= 0.00005868 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04839 0.00102 0.00074 0.00000 0.00074 2.04914 R2 2.04684 0.00015 -0.00002 0.00000 -0.00002 2.04681 R3 2.92296 -0.00033 0.00072 0.00000 0.00072 2.92368 R4 2.84615 0.00397 0.00481 0.00000 0.00481 2.85096 R5 2.05085 0.00098 0.00013 0.00000 0.00013 2.05098 R6 2.05283 0.00027 0.00041 0.00000 0.00041 2.05323 R7 2.85460 0.00329 0.00602 0.00000 0.00602 2.86062 R8 2.03394 0.00018 0.00044 0.00000 0.00044 2.03438 R9 2.48439 0.00262 0.00233 0.00000 0.00233 2.48671 R10 2.03382 0.00017 0.00040 0.00000 0.00040 2.03422 R11 2.46376 0.01819 0.01271 0.00000 0.01271 2.47646 R12 2.02714 -0.00027 0.00007 0.00000 0.00007 2.02721 R13 2.02599 0.00133 0.00169 0.00000 0.00169 2.02768 R14 2.02574 0.00149 0.00156 0.00000 0.00156 2.02730 R15 2.03073 -0.00001 0.00061 0.00000 0.00061 2.03134 A1 1.88452 0.00015 -0.00086 0.00000 -0.00085 1.88367 A2 1.89891 -0.00053 -0.00147 0.00000 -0.00147 1.89744 A3 1.91566 0.00033 0.00357 0.00000 0.00357 1.91923 A4 1.92126 -0.00068 -0.00024 0.00000 -0.00024 1.92102 A5 1.91517 -0.00008 -0.00045 0.00000 -0.00045 1.91472 A6 1.92773 0.00079 -0.00054 0.00000 -0.00054 1.92718 A7 1.90699 -0.00153 -0.00345 0.00000 -0.00345 1.90354 A8 1.89326 -0.00050 0.00026 0.00000 0.00026 1.89352 A9 1.99968 0.00284 0.00203 0.00000 0.00203 2.00170 A10 1.85737 0.00048 0.00106 0.00000 0.00106 1.85844 A11 1.89372 0.00002 0.00230 0.00000 0.00230 1.89602 A12 1.90764 -0.00147 -0.00226 0.00000 -0.00226 1.90538 A13 1.99185 0.00076 0.00247 0.00000 0.00252 1.99437 A14 2.20268 0.00230 0.00590 0.00000 0.00595 2.20863 A15 2.08814 -0.00304 -0.00900 0.00000 -0.00896 2.07919 A16 2.01875 -0.00110 0.00029 0.00000 0.00029 2.01904 A17 2.16205 0.00354 0.00596 0.00000 0.00597 2.16802 A18 2.10176 -0.00243 -0.00641 0.00000 -0.00641 2.09536 A19 2.15090 -0.00113 -0.00372 0.00000 -0.00358 2.14732 A20 2.10766 0.00135 0.00544 0.00000 0.00558 2.11324 A21 2.02180 0.00003 -0.00069 0.00000 -0.00054 2.02126 A22 2.11944 0.00188 0.00535 0.00000 0.00558 2.12502 A23 2.13243 -0.00105 -0.00281 0.00000 -0.00259 2.12984 A24 2.03076 -0.00078 -0.00267 0.00000 -0.00244 2.02832 D1 1.17078 0.00080 -0.00638 0.00000 -0.00638 1.16441 D2 -3.09438 0.00028 -0.00683 0.00000 -0.00683 -3.10120 D3 -0.95795 -0.00005 -0.00817 0.00000 -0.00817 -0.96612 D4 -3.05058 0.00027 -0.00843 0.00000 -0.00842 -3.05900 D5 -1.03255 -0.00025 -0.00887 0.00000 -0.00887 -1.04142 D6 1.10388 -0.00058 -0.01022 0.00000 -0.01022 1.09366 D7 -0.93298 0.00024 -0.00950 0.00000 -0.00950 -0.94248 D8 1.08505 -0.00028 -0.00995 0.00000 -0.00995 1.07509 D9 -3.06171 -0.00061 -0.01129 0.00000 -0.01129 -3.07300 D10 -0.81544 -0.00011 0.03269 0.00000 0.03269 -0.78275 D11 2.36410 -0.00032 0.03702 0.00000 0.03701 2.40112 D12 -2.88372 -0.00045 0.03185 0.00000 0.03185 -2.85186 D13 0.29583 -0.00066 0.03618 0.00000 0.03617 0.33200 D14 1.27827 -0.00005 0.03280 0.00000 0.03280 1.31107 D15 -1.82537 -0.00027 0.03713 0.00000 0.03712 -1.78825 D16 2.89206 0.00025 -0.03344 0.00000 -0.03347 2.85860 D17 -0.28435 0.00057 -0.04758 0.00000 -0.04755 -0.33191 D18 0.75612 0.00027 -0.03210 0.00000 -0.03212 0.72400 D19 -2.42030 0.00059 -0.04624 0.00000 -0.04621 -2.46651 D20 -1.26251 0.00048 -0.03340 0.00000 -0.03343 -1.29593 D21 1.84426 0.00080 -0.04754 0.00000 -0.04752 1.79675 D22 0.10900 -0.00359 -0.02755 0.00000 -0.02751 0.08150 D23 -3.11675 0.00033 -0.00204 0.00000 -0.00200 -3.11875 D24 -3.06916 -0.00318 -0.04195 0.00000 -0.04199 -3.11114 D25 -0.01172 0.00074 -0.01643 0.00000 -0.01648 -0.02820 D26 3.11125 -0.00017 -0.01049 0.00000 -0.01050 3.10075 D27 -0.06754 0.00150 0.02149 0.00000 0.02148 -0.04606 D28 0.00933 -0.00043 -0.00616 0.00000 -0.00615 0.00318 D29 3.11373 0.00124 0.02582 0.00000 0.02583 3.13955 Item Value Threshold Converged? Maximum Force 0.018195 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.088336 0.001800 NO RMS Displacement 0.030623 0.001200 NO Predicted change in Energy=-2.804136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042130 1.169224 0.299169 2 1 0 -1.940685 1.749430 -0.611271 3 1 0 -3.088897 1.165827 0.577434 4 6 0 -1.561470 -0.275280 0.023424 5 1 0 -0.493850 -0.262532 -0.171433 6 1 0 -1.703103 -0.863731 0.925755 7 6 0 -2.255957 -0.962924 -1.132582 8 1 0 -1.747347 -1.839285 -1.496267 9 6 0 -1.224559 1.794465 1.402218 10 1 0 -0.229842 2.101913 1.128746 11 6 0 -3.407629 -0.621472 -1.669879 12 1 0 -3.954024 0.253323 -1.374948 13 1 0 -3.831126 -1.186477 -2.477808 14 6 0 -1.637212 1.931209 2.638502 15 1 0 -1.008309 2.348858 3.400707 16 1 0 -2.624230 1.636673 2.945970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084357 0.000000 3 H 1.083127 1.752713 0.000000 4 C 1.547146 2.155480 2.171808 0.000000 5 H 2.160685 2.516899 3.055369 1.085331 0.000000 6 H 2.154171 3.040971 2.482108 1.086524 1.739987 7 C 2.577147 2.779933 2.854737 1.513776 2.125883 8 H 3.515908 3.701280 3.889819 2.188635 2.410931 9 C 1.508664 2.137522 2.133357 2.509666 2.691013 10 H 2.200567 2.465539 3.058495 2.940410 2.711230 11 C 2.991376 2.982240 2.889021 2.528919 3.296102 12 H 2.701274 2.622037 2.322263 2.821203 3.699643 13 H 4.057269 3.959454 3.926671 3.498254 4.160583 14 C 2.493403 3.268970 2.634616 3.422420 3.743729 15 H 3.475610 4.162284 3.701254 4.312554 4.454684 16 H 2.750074 3.624073 2.459182 3.650520 4.226547 6 7 8 9 10 6 H 0.000000 7 C 2.133597 0.000000 8 H 2.611484 1.076550 0.000000 9 C 2.742632 3.884867 4.677463 0.000000 10 H 3.317642 4.314160 4.972580 1.076463 0.000000 11 C 3.114709 1.315913 2.066337 4.476642 5.034626 12 H 3.407006 2.102719 3.043542 4.187810 4.853380 13 H 4.027019 2.083450 2.394100 5.543898 6.065475 14 C 3.278648 4.793738 5.596880 1.310489 2.071037 15 H 4.114469 5.751108 6.485913 2.085204 2.414291 16 H 3.343914 4.850579 5.708298 2.089772 3.041684 11 12 13 14 15 11 C 0.000000 12 H 1.072752 0.000000 13 H 1.073000 1.817808 0.000000 14 C 5.311564 4.928560 6.380428 0.000000 15 H 6.347475 5.989607 7.417805 1.072803 0.000000 16 H 5.197980 4.727827 6.232507 1.074939 1.823512 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 0.403415 -0.347718 0.395418 2 1 0 0.071598 -0.611182 1.393574 3 1 0 0.307765 -1.226489 -0.230503 4 6 0 -0.497760 0.788534 -0.143540 5 1 0 -0.326926 1.685222 0.443580 6 1 0 -0.188638 1.021327 -1.158816 7 6 0 -1.979509 0.478953 -0.133708 8 1 0 -2.612755 1.342774 -0.242205 9 6 0 1.844817 0.096212 0.432175 10 1 0 2.103856 0.774800 1.226649 11 6 0 -2.530306 -0.713874 -0.060146 12 1 0 -1.961526 -1.613256 0.075496 13 1 0 -3.596366 -0.833958 -0.080768 14 6 0 2.747001 -0.255521 -0.450848 15 1 0 3.753438 0.113404 -0.407437 16 1 0 2.523608 -0.932158 -1.255677 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2125574 1.5635273 1.4845275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8830823837 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) = -231.689918155 A.U. after 10 cycles Convg = 0.9577D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505219 -0.000224675 -0.000525104 2 1 -0.000430699 0.000273148 -0.000497151 3 1 -0.000109902 -0.000765459 0.000211332 4 6 -0.000432026 0.002352985 -0.001530097 5 1 0.000655981 0.000725072 -0.000098850 6 1 0.000139643 -0.000500472 -0.000201380 7 6 -0.001006759 -0.002917093 0.004001910 8 1 -0.000873697 -0.000497093 -0.000357425 9 6 0.001767640 -0.001961325 -0.006149078 10 1 0.000229858 -0.000181807 0.000428219 11 6 0.002351660 0.003042461 -0.005038758 12 1 -0.000713638 -0.001098359 0.001785512 13 1 -0.000655145 -0.000696952 0.000202615 14 6 -0.001539934 0.002246290 0.007365073 15 1 0.000000910 0.000415118 0.000666146 16 1 0.000110889 -0.000211839 -0.000262963 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365073 RMS 0.001996038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008033689 RMS 0.001192285 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00141 0.00237 0.00237 0.00241 0.00246 Eigenvalues --- 0.00555 0.01809 0.02846 0.03855 0.04192 Eigenvalues --- 0.04285 0.05229 0.05381 0.08849 0.09473 Eigenvalues --- 0.12439 0.13044 0.14283 0.15936 0.15953 Eigenvalues --- 0.15999 0.16061 0.17043 0.19842 0.21908 Eigenvalues --- 0.21958 0.22602 0.28406 0.28551 0.29538 Eigenvalues --- 0.36409 0.36731 0.37189 0.37200 0.37224 Eigenvalues --- 0.37228 0.37230 0.37230 0.37234 0.37364 Eigenvalues --- 0.58791 0.677231000.000001000.000001000.00000 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=-1.77253478D-03. Quartic linear search produced a step of 0.08297. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.01758273 RMS(Int)= 0.00021439 Iteration 2 RMS(Cart)= 0.00020446 RMS(Int)= 0.00013874 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 0.00052 0.00006 -0.00014 -0.00007 2.04906 R2 2.04681 0.00016 0.00000 0.00039 0.00039 2.04720 R3 2.92368 -0.00033 0.00006 -0.00096 -0.00090 2.92278 R4 2.85096 0.00193 0.00040 -0.00195 -0.00156 2.84941 R5 2.05098 0.00067 0.00001 0.00049 0.00050 2.05148 R6 2.05323 0.00009 0.00003 -0.00032 -0.00029 2.05294 R7 2.86062 0.00094 0.00050 -0.00283 -0.00233 2.85829 R8 2.03438 0.00011 0.00004 0.00081 0.00085 2.03523 R9 2.48671 0.00071 0.00019 0.00060 0.00079 2.48751 R10 2.03422 0.00005 0.00003 0.00061 0.00064 2.03486 R11 2.47646 0.00803 0.00105 -0.00527 -0.00421 2.47225 R12 2.02721 -0.00004 0.00001 0.00103 0.00103 2.02824 R13 2.02768 0.00047 0.00014 -0.00064 -0.00050 2.02718 R14 2.02730 0.00064 0.00013 -0.00070 -0.00057 2.02674 R15 2.03134 -0.00012 0.00005 0.00028 0.00033 2.03167 A1 1.88367 0.00016 -0.00007 0.00052 0.00045 1.88412 A2 1.89744 -0.00030 -0.00012 0.00079 0.00067 1.89811 A3 1.91923 0.00000 0.00030 -0.00148 -0.00119 1.91804 A4 1.92102 -0.00053 -0.00002 -0.00010 -0.00012 1.92090 A5 1.91472 -0.00005 -0.00004 0.00123 0.00119 1.91591 A6 1.92718 0.00071 -0.00005 -0.00094 -0.00098 1.92620 A7 1.90354 -0.00064 -0.00029 0.00189 0.00160 1.90514 A8 1.89352 -0.00032 0.00002 0.00038 0.00041 1.89392 A9 2.00170 0.00154 0.00017 0.00081 0.00098 2.00268 A10 1.85844 0.00025 0.00009 -0.00016 -0.00007 1.85836 A11 1.89602 -0.00014 0.00019 -0.00060 -0.00041 1.89561 A12 1.90538 -0.00076 -0.00019 -0.00239 -0.00257 1.90280 A13 1.99437 0.00079 0.00021 -0.00347 -0.00330 1.99107 A14 2.20863 0.00038 0.00049 0.00311 0.00357 2.21220 A15 2.07919 -0.00113 -0.00074 0.00101 0.00023 2.07942 A16 2.01904 -0.00043 0.00002 -0.00156 -0.00153 2.01751 A17 2.16802 0.00163 0.00050 0.00140 0.00189 2.16991 A18 2.09536 -0.00119 -0.00053 0.00030 -0.00024 2.09512 A19 2.14732 -0.00060 -0.00030 0.00017 -0.00079 2.14653 A20 2.11324 0.00044 0.00046 0.00422 0.00402 2.11726 A21 2.02126 0.00028 -0.00004 -0.00121 -0.00191 2.01935 A22 2.12502 0.00073 0.00046 0.00022 0.00065 2.12566 A23 2.12984 -0.00065 -0.00021 0.00032 0.00007 2.12991 A24 2.02832 -0.00007 -0.00020 -0.00049 -0.00073 2.02759 D1 1.16441 0.00042 -0.00053 0.00428 0.00375 1.16816 D2 -3.10120 0.00020 -0.00057 0.00532 0.00475 -3.09646 D3 -0.96612 0.00003 -0.00068 0.00306 0.00239 -0.96373 D4 -3.05900 0.00012 -0.00070 0.00532 0.00463 -3.05437 D5 -1.04142 -0.00009 -0.00074 0.00636 0.00562 -1.03580 D6 1.09366 -0.00027 -0.00085 0.00411 0.00326 1.09693 D7 -0.94248 0.00018 -0.00079 0.00618 0.00539 -0.93709 D8 1.07509 -0.00004 -0.00083 0.00722 0.00639 1.08149 D9 -3.07300 -0.00021 -0.00094 0.00497 0.00403 -3.06897 D10 -0.78275 -0.00019 0.00271 -0.02945 -0.02673 -0.80949 D11 2.40112 -0.00054 0.00307 -0.03324 -0.03017 2.37094 D12 -2.85186 -0.00034 0.00264 -0.02994 -0.02729 -2.87916 D13 0.33200 -0.00070 0.00300 -0.03373 -0.03073 0.30127 D14 1.31107 -0.00011 0.00272 -0.03001 -0.02728 1.28378 D15 -1.78825 -0.00047 0.00308 -0.03380 -0.03072 -1.81897 D16 2.85860 0.00021 -0.00278 0.03526 0.03249 2.89108 D17 -0.33191 0.00095 -0.00395 0.05089 0.04694 -0.28497 D18 0.72400 0.00009 -0.00267 0.03270 0.03004 0.75404 D19 -2.46651 0.00083 -0.00383 0.04833 0.04449 -2.42202 D20 -1.29593 0.00028 -0.00277 0.03451 0.03174 -1.26419 D21 1.79675 0.00102 -0.00394 0.05014 0.04619 1.84294 D22 0.08150 -0.00225 -0.00228 -0.04804 -0.05033 0.03117 D23 -3.11875 0.00032 -0.00017 0.01977 0.01959 -3.09915 D24 -3.11114 -0.00143 -0.00348 -0.03183 -0.03531 3.13674 D25 -0.02820 0.00114 -0.00137 0.03598 0.03462 0.00642 D26 3.10075 0.00040 -0.00087 -0.00081 -0.00167 3.09908 D27 -0.04606 0.00035 0.00178 0.00928 0.01107 -0.03499 D28 0.00318 0.00001 -0.00051 -0.00472 -0.00523 -0.00206 D29 3.13955 -0.00005 0.00214 0.00537 0.00751 -3.13612 Item Value Threshold Converged? Maximum Force 0.008034 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.049421 0.001800 NO RMS Displacement 0.017601 0.001200 NO Predicted change in Energy=-3.713623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052203 1.160896 0.309832 2 1 0 -1.966837 1.747464 -0.598131 3 1 0 -3.095757 1.145086 0.600272 4 6 0 -1.560034 -0.276692 0.021215 5 1 0 -0.493796 -0.254204 -0.181639 6 1 0 -1.690169 -0.872830 0.920040 7 6 0 -2.256355 -0.964757 -1.131821 8 1 0 -1.755374 -1.851684 -1.481539 9 6 0 -1.227267 1.787892 1.405250 10 1 0 -0.229863 2.082294 1.125937 11 6 0 -3.391977 -0.606586 -1.692901 12 1 0 -3.944739 0.262278 -1.390409 13 1 0 -3.828605 -1.183214 -2.485125 14 6 0 -1.635268 1.944519 2.638355 15 1 0 -0.999858 2.361476 3.395099 16 1 0 -2.622269 1.657285 2.953301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084318 0.000000 3 H 1.083333 1.753137 0.000000 4 C 1.546670 2.155524 2.171452 0.000000 5 H 2.161639 2.519919 3.056076 1.085596 0.000000 6 H 2.153941 3.040942 2.479902 1.086371 1.740030 7 C 2.576518 2.779351 2.855903 1.512545 2.124699 8 H 3.517493 3.712007 3.887312 2.185642 2.415214 9 C 1.507840 2.135914 2.133645 2.507746 2.688188 10 H 2.199074 2.470142 3.060725 2.924821 2.690473 11 C 2.988298 2.961604 2.900818 2.530423 3.287482 12 H 2.698153 2.597226 2.337292 2.823118 3.692816 13 H 4.057369 3.951684 3.934174 3.499992 4.158132 14 C 2.491971 3.259387 2.631711 3.433490 3.753626 15 H 3.473859 4.154268 3.699115 4.319353 4.459926 16 H 2.749419 3.612532 2.454238 3.669569 4.244059 6 7 8 9 10 6 H 0.000000 7 C 2.130528 0.000000 8 H 2.594223 1.076998 0.000000 9 C 2.743929 3.882374 4.675357 0.000000 10 H 3.302673 4.299845 4.960071 1.076803 0.000000 11 C 3.129616 1.316333 2.067223 4.474151 5.017459 12 H 3.421949 2.103123 3.044743 4.186629 4.841980 13 H 4.032914 2.085935 2.398401 5.543415 6.054277 14 C 3.300466 4.802485 5.603491 1.308260 2.069191 15 H 4.130760 5.756354 6.488692 2.083318 2.412453 16 H 3.377047 4.867979 5.721205 2.087953 3.040312 11 12 13 14 15 11 C 0.000000 12 H 1.073300 0.000000 13 H 1.072737 1.816958 0.000000 14 C 5.324841 4.939082 6.390891 0.000000 15 H 6.357623 5.998337 7.425879 1.072502 0.000000 16 H 5.225395 4.750031 6.253012 1.075111 1.822989 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 0.403377 -0.355581 0.373861 2 1 0 0.070162 -0.648848 1.363157 3 1 0 0.313643 -1.216515 -0.277562 4 6 0 -0.500398 0.791559 -0.135501 5 1 0 -0.333210 1.674223 0.473984 6 1 0 -0.192671 1.051063 -1.144541 7 6 0 -1.980264 0.478849 -0.136458 8 1 0 -2.611945 1.343096 -0.254700 9 6 0 1.841401 0.094533 0.429228 10 1 0 2.086279 0.772073 1.229527 11 6 0 -2.533634 -0.712132 -0.046574 12 1 0 -1.963506 -1.614257 0.067873 13 1 0 -3.597946 -0.837389 -0.094663 14 6 0 2.756703 -0.251495 -0.439123 15 1 0 3.759851 0.123670 -0.382508 16 1 0 2.546236 -0.921509 -1.253157 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3042672 1.5615759 1.4802876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9068693746 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) = -231.690161672 A.U. after 10 cycles Convg = 0.5147D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624086 -0.000499645 -0.000624427 2 1 -0.000435661 0.000265536 -0.000613732 3 1 -0.000011305 -0.000704973 0.000143428 4 6 -0.000982100 0.002247946 -0.001160468 5 1 0.000546328 0.000798169 -0.000113747 6 1 0.000252771 -0.000443011 0.000089985 7 6 -0.000313600 -0.002300059 0.001324667 8 1 -0.001104961 -0.000282168 -0.000496303 9 6 0.002887114 -0.001707340 -0.008786105 10 1 0.000036697 -0.000121476 0.000393872 11 6 -0.000393952 0.000435285 -0.000110305 12 1 0.000679805 -0.000102400 0.000210847 13 1 0.000523814 -0.000081284 -0.001030930 14 6 -0.002430393 0.001477855 0.010375896 15 1 0.000068371 0.000785779 0.000759719 16 1 0.000052986 0.000231786 -0.000362396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375896 RMS 0.002176711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011173198 RMS 0.001504310 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 Trust test= 6.56D-01 RLast= 1.42D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00152 0.00237 0.00238 0.00242 0.00252 Eigenvalues --- 0.01280 0.02711 0.03799 0.04199 0.04253 Eigenvalues --- 0.04943 0.05226 0.05393 0.08824 0.09509 Eigenvalues --- 0.12462 0.13063 0.14518 0.15905 0.15966 Eigenvalues --- 0.16020 0.16063 0.16946 0.19435 0.21828 Eigenvalues --- 0.21986 0.22118 0.27710 0.28546 0.28573 Eigenvalues --- 0.36473 0.36711 0.37165 0.37207 0.37226 Eigenvalues --- 0.37228 0.37230 0.37231 0.37243 0.37245 Eigenvalues --- 0.59605 0.640751000.000001000.000001000.00000 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=-1.32702720D-03. Quartic linear search produced a step of 0.28432. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.02883496 RMS(Int)= 0.00031254 Iteration 2 RMS(Cart)= 0.00043476 RMS(Int)= 0.00004755 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04906 0.00062 -0.00002 0.00076 0.00074 2.04981 R2 2.04720 0.00006 0.00011 0.00024 0.00035 2.04755 R3 2.92278 -0.00027 -0.00026 -0.00011 -0.00037 2.92241 R4 2.84941 0.00234 -0.00044 0.00329 0.00284 2.85225 R5 2.05148 0.00057 0.00014 0.00103 0.00117 2.05265 R6 2.05294 0.00029 -0.00008 0.00041 0.00033 2.05327 R7 2.85829 0.00142 -0.00066 0.00199 0.00133 2.85962 R8 2.03523 -0.00012 0.00024 -0.00034 -0.00010 2.03513 R9 2.48751 -0.00023 0.00023 -0.00176 -0.00154 2.48597 R10 2.03486 -0.00010 0.00018 -0.00009 0.00009 2.03495 R11 2.47225 0.01117 -0.00120 0.00652 0.00533 2.47758 R12 2.02824 -0.00037 0.00029 -0.00047 -0.00017 2.02807 R13 2.02718 0.00059 -0.00014 0.00090 0.00076 2.02793 R14 2.02674 0.00088 -0.00016 0.00096 0.00079 2.02753 R15 2.03167 -0.00022 0.00009 -0.00011 -0.00002 2.03165 A1 1.88412 0.00018 0.00013 -0.00006 0.00006 1.88419 A2 1.89811 -0.00041 0.00019 -0.00080 -0.00061 1.89750 A3 1.91804 -0.00002 -0.00034 0.00039 0.00005 1.91809 A4 1.92090 -0.00061 -0.00003 -0.00154 -0.00157 1.91932 A5 1.91591 -0.00020 0.00034 -0.00057 -0.00023 1.91569 A6 1.92620 0.00104 -0.00028 0.00252 0.00224 1.92844 A7 1.90514 -0.00072 0.00046 -0.00135 -0.00089 1.90425 A8 1.89392 -0.00040 0.00012 -0.00131 -0.00120 1.89273 A9 2.00268 0.00151 0.00028 0.00291 0.00318 2.00586 A10 1.85836 0.00025 -0.00002 -0.00038 -0.00040 1.85796 A11 1.89561 -0.00014 -0.00012 -0.00033 -0.00044 1.89517 A12 1.90280 -0.00058 -0.00073 0.00024 -0.00050 1.90231 A13 1.99107 0.00133 -0.00094 0.00424 0.00329 1.99436 A14 2.21220 -0.00027 0.00101 -0.00095 0.00005 2.21225 A15 2.07942 -0.00104 0.00007 -0.00355 -0.00350 2.07592 A16 2.01751 -0.00043 -0.00044 0.00083 0.00039 2.01790 A17 2.16991 0.00154 0.00054 0.00279 0.00333 2.17324 A18 2.09512 -0.00110 -0.00007 -0.00371 -0.00378 2.09134 A19 2.14653 -0.00053 -0.00022 -0.00208 -0.00252 2.14400 A20 2.11726 -0.00013 0.00114 0.00002 0.00094 2.11820 A21 2.01935 0.00068 -0.00054 0.00208 0.00131 2.02066 A22 2.12566 0.00069 0.00018 0.00173 0.00188 2.12754 A23 2.12991 -0.00060 0.00002 -0.00231 -0.00233 2.12758 A24 2.02759 -0.00008 -0.00021 0.00069 0.00045 2.02804 D1 1.16816 0.00047 0.00107 0.00254 0.00361 1.17177 D2 -3.09646 0.00016 0.00135 0.00065 0.00200 -3.09445 D3 -0.96373 0.00013 0.00068 0.00196 0.00264 -0.96109 D4 -3.05437 0.00009 0.00132 0.00110 0.00242 -3.05196 D5 -1.03580 -0.00022 0.00160 -0.00079 0.00081 -1.03499 D6 1.09693 -0.00025 0.00093 0.00052 0.00144 1.09837 D7 -0.93709 0.00012 0.00153 0.00103 0.00256 -0.93453 D8 1.08149 -0.00019 0.00182 -0.00087 0.00095 1.08244 D9 -3.06897 -0.00022 0.00115 0.00044 0.00159 -3.06739 D10 -0.80949 -0.00019 -0.00760 -0.03432 -0.04192 -0.85141 D11 2.37094 -0.00052 -0.00858 -0.03141 -0.03999 2.33095 D12 -2.87916 -0.00028 -0.00776 -0.03413 -0.04189 -2.92105 D13 0.30127 -0.00061 -0.00874 -0.03122 -0.03996 0.26131 D14 1.28378 -0.00006 -0.00776 -0.03347 -0.04123 1.24255 D15 -1.81897 -0.00039 -0.00874 -0.03056 -0.03930 -1.85827 D16 2.89108 0.00022 0.00924 0.05419 0.06343 2.95451 D17 -0.28497 0.00079 0.01334 0.04492 0.05826 -0.22671 D18 0.75404 0.00021 0.00854 0.05418 0.06272 0.81676 D19 -2.42202 0.00078 0.01265 0.04490 0.05755 -2.36447 D20 -1.26419 0.00030 0.00902 0.05468 0.06371 -1.20049 D21 1.84294 0.00088 0.01313 0.04541 0.05853 1.90147 D22 0.03117 -0.00020 -0.01431 -0.00613 -0.02044 0.01072 D23 -3.09915 -0.00111 0.00557 -0.00889 -0.00333 -3.10248 D24 3.13674 0.00044 -0.01004 -0.01568 -0.02571 3.11103 D25 0.00642 -0.00046 0.00984 -0.01844 -0.00859 -0.00217 D26 3.09908 0.00063 -0.00048 0.00791 0.00744 3.10651 D27 -0.03499 -0.00006 0.00315 -0.00936 -0.00621 -0.04121 D28 -0.00206 0.00027 -0.00149 0.01084 0.00935 0.00730 D29 -3.13612 -0.00042 0.00214 -0.00643 -0.00430 -3.14042 Item Value Threshold Converged? Maximum Force 0.011173 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.076671 0.001800 NO RMS Displacement 0.028822 0.001200 NO Predicted change in Energy=-3.429471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065202 1.146727 0.324603 2 1 0 -2.007410 1.742337 -0.580110 3 1 0 -3.102846 1.109514 0.634312 4 6 0 -1.555531 -0.279731 0.013101 5 1 0 -0.492720 -0.237343 -0.207127 6 1 0 -1.660250 -0.885496 0.909013 7 6 0 -2.258603 -0.971816 -1.134342 8 1 0 -1.783095 -1.881235 -1.460931 9 6 0 -1.230801 1.780437 1.411024 10 1 0 -0.230111 2.058829 1.126907 11 6 0 -3.378025 -0.595204 -1.713695 12 1 0 -3.918385 0.284163 -1.419584 13 1 0 -3.821106 -1.173419 -2.501710 14 6 0 -1.631864 1.960410 2.646211 15 1 0 -0.991509 2.387437 3.393710 16 1 0 -2.622911 1.693613 2.966353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084711 0.000000 3 H 1.083517 1.753643 0.000000 4 C 1.546474 2.155192 2.170273 0.000000 5 H 2.161270 2.520424 3.055291 1.086216 0.000000 6 H 2.153010 3.040315 2.477217 1.086543 1.740402 7 C 2.579564 2.781528 2.858813 1.513247 2.125446 8 H 3.526510 3.735831 3.882829 2.188463 2.437104 9 C 1.509345 2.137566 2.134941 2.510764 2.689724 10 H 2.200723 2.484525 3.065364 2.909668 2.668523 11 C 2.985379 2.937294 2.914604 2.530381 3.274568 12 H 2.687097 2.546137 2.358982 2.820220 3.671131 13 H 4.056393 3.934930 3.944909 3.500826 4.149639 14 C 2.497944 3.255416 2.633543 3.457937 3.777474 15 H 3.480171 4.152042 3.702041 4.342859 4.483781 16 H 2.754807 3.599807 2.451515 3.708785 4.282206 6 7 8 9 10 6 H 0.000000 7 C 2.130910 0.000000 8 H 2.573562 1.076946 0.000000 9 C 2.746569 3.887179 4.686256 0.000000 10 H 3.280522 4.291018 4.963141 1.076850 0.000000 11 C 3.148590 1.315519 2.064356 4.474160 5.002226 12 H 3.448136 2.100886 3.041401 4.180225 4.820521 13 H 4.047868 2.086086 2.395353 5.544767 6.042312 14 C 3.334343 4.825280 5.625809 1.311079 2.069513 15 H 4.163295 5.778699 6.512734 2.087283 2.413733 16 H 3.436738 4.904378 5.752015 2.089152 3.040138 11 12 13 14 15 11 C 0.000000 12 H 1.073208 0.000000 13 H 1.073137 1.817967 0.000000 14 C 5.346870 4.956679 6.412079 0.000000 15 H 6.377867 6.013166 7.445958 1.072922 0.000000 16 H 5.264193 4.785524 6.289297 1.075103 1.823595 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 0.402924 -0.361859 0.346886 2 1 0 0.067128 -0.694823 1.323089 3 1 0 0.321220 -1.197869 -0.337527 4 6 0 -0.507944 0.796248 -0.122888 5 1 0 -0.347401 1.657662 0.519029 6 1 0 -0.198200 1.094124 -1.120839 7 6 0 -1.987072 0.477232 -0.140962 8 1 0 -2.622738 1.333408 -0.291634 9 6 0 1.839464 0.094474 0.425858 10 1 0 2.068534 0.774318 1.228942 11 6 0 -2.536916 -0.713223 -0.035702 12 1 0 -1.962025 -1.611012 0.087797 13 1 0 -3.600339 -0.844513 -0.094990 14 6 0 2.775104 -0.246042 -0.427109 15 1 0 3.777367 0.128793 -0.348808 16 1 0 2.583090 -0.921074 -1.241547 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4048842 1.5541697 1.4707122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7032313653 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) = -231.690464467 A.U. after 11 cycles Convg = 0.1536D-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 0.000551048 -0.000260594 -0.000397230 2 1 -0.000272196 0.000429658 -0.000283656 3 1 0.000004450 -0.000542577 0.000058506 4 6 -0.000585667 0.001630002 -0.000696122 5 1 0.000293413 0.000592712 -0.000162090 6 1 0.000283617 -0.000486343 -0.000067597 7 6 -0.000021222 -0.002423409 0.002101247 8 1 0.000035179 0.000324229 -0.000671914 9 6 0.002241973 -0.002104123 -0.005506512 10 1 -0.000058276 -0.000003677 0.000007154 11 6 -0.002090813 0.000261081 0.000477347 12 1 0.000948249 0.000484871 -0.000690778 13 1 0.000632684 0.000075919 -0.000739496 14 6 -0.002339208 0.001847251 0.006350129 15 1 0.000154556 0.000296154 0.000342252 16 1 0.000222213 -0.000121154 -0.000121240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006350129 RMS 0.001533033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007068681 RMS 0.000963882 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 Trust test= 8.83D-01 RLast= 1.83D-01 DXMaxT set to 2.12D-01 Maximum step size ( 0.212) exceeded in linear search. -- Step size scaled by 0.917 Quartic linear search produced a step of 1.15661. Iteration 1 RMS(Cart)= 0.03331908 RMS(Int)= 0.00041312 Iteration 2 RMS(Cart)= 0.00058017 RMS(Int)= 0.00002479 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04981 0.00046 0.00086 0.00000 0.00086 2.05066 R2 2.04755 0.00003 0.00040 0.00000 0.00040 2.04795 R3 2.92241 -0.00050 -0.00043 0.00000 -0.00043 2.92198 R4 2.85225 0.00086 0.00329 0.00000 0.00329 2.85554 R5 2.05265 0.00034 0.00136 0.00000 0.00136 2.05401 R6 2.05327 0.00019 0.00038 0.00000 0.00038 2.05365 R7 2.85962 0.00045 0.00153 0.00000 0.00153 2.86116 R8 2.03513 -0.00005 -0.00011 0.00000 -0.00011 2.03502 R9 2.48597 0.00109 -0.00178 0.00000 -0.00178 2.48419 R10 2.03495 -0.00006 0.00010 0.00000 0.00010 2.03505 R11 2.47758 0.00707 0.00616 0.00000 0.00616 2.48374 R12 2.02807 -0.00027 -0.00020 0.00000 -0.00020 2.02787 R13 2.02793 0.00024 0.00087 0.00000 0.00087 2.02881 R14 2.02753 0.00045 0.00092 0.00000 0.00092 2.02845 R15 2.03165 -0.00021 -0.00002 0.00000 -0.00002 2.03163 A1 1.88419 0.00009 0.00007 0.00000 0.00007 1.88426 A2 1.89750 -0.00001 -0.00070 0.00000 -0.00071 1.89679 A3 1.91809 -0.00013 0.00006 0.00000 0.00006 1.91815 A4 1.91932 -0.00045 -0.00182 0.00000 -0.00182 1.91750 A5 1.91569 -0.00002 -0.00026 0.00000 -0.00026 1.91543 A6 1.92844 0.00051 0.00259 0.00000 0.00259 1.93103 A7 1.90425 -0.00040 -0.00103 0.00000 -0.00103 1.90322 A8 1.89273 -0.00001 -0.00138 0.00000 -0.00139 1.89134 A9 2.00586 0.00069 0.00368 0.00000 0.00368 2.00955 A10 1.85796 0.00011 -0.00047 0.00000 -0.00047 1.85749 A11 1.89517 0.00001 -0.00051 0.00000 -0.00051 1.89465 A12 1.90231 -0.00044 -0.00057 0.00000 -0.00057 1.90173 A13 1.99436 0.00051 0.00380 0.00000 0.00379 1.99815 A14 2.21225 -0.00022 0.00006 0.00000 0.00005 2.21231 A15 2.07592 -0.00026 -0.00405 0.00000 -0.00406 2.07186 A16 2.01790 -0.00036 0.00045 0.00000 0.00045 2.01835 A17 2.17324 0.00072 0.00385 0.00000 0.00385 2.17708 A18 2.09134 -0.00035 -0.00437 0.00000 -0.00437 2.08696 A19 2.14400 -0.00009 -0.00292 0.00000 -0.00302 2.14099 A20 2.11820 -0.00031 0.00109 0.00000 0.00099 2.11920 A21 2.02066 0.00044 0.00152 0.00000 0.00142 2.02207 A22 2.12754 0.00020 0.00217 0.00000 0.00211 2.12965 A23 2.12758 -0.00020 -0.00269 0.00000 -0.00275 2.12483 A24 2.02804 0.00001 0.00052 0.00000 0.00046 2.02850 D1 1.17177 0.00017 0.00418 0.00000 0.00417 1.17594 D2 -3.09445 0.00008 0.00232 0.00000 0.00232 -3.09214 D3 -0.96109 -0.00002 0.00305 0.00000 0.00305 -0.95804 D4 -3.05196 0.00002 0.00279 0.00000 0.00280 -3.04916 D5 -1.03499 -0.00007 0.00093 0.00000 0.00094 -1.03406 D6 1.09837 -0.00017 0.00167 0.00000 0.00167 1.10004 D7 -0.93453 0.00002 0.00296 0.00000 0.00296 -0.93157 D8 1.08244 -0.00007 0.00110 0.00000 0.00110 1.08353 D9 -3.06739 -0.00017 0.00183 0.00000 0.00183 -3.06555 D10 -0.85141 -0.00012 -0.04849 0.00000 -0.04849 -0.89990 D11 2.33095 -0.00053 -0.04625 0.00000 -0.04625 2.28470 D12 -2.92105 -0.00013 -0.04846 0.00000 -0.04846 -2.96951 D13 0.26131 -0.00054 -0.04622 0.00000 -0.04621 0.21510 D14 1.24255 0.00011 -0.04769 0.00000 -0.04769 1.19486 D15 -1.85827 -0.00030 -0.04545 0.00000 -0.04545 -1.90372 D16 2.95451 -0.00005 0.07336 0.00000 0.07337 3.02789 D17 -0.22671 0.00078 0.06738 0.00000 0.06737 -0.15934 D18 0.81676 -0.00001 0.07254 0.00000 0.07255 0.88931 D19 -2.36447 0.00082 0.06656 0.00000 0.06655 -2.29792 D20 -1.20049 0.00009 0.07368 0.00000 0.07369 -1.12679 D21 1.90147 0.00092 0.06770 0.00000 0.06769 1.96916 D22 0.01072 0.00059 -0.02365 0.00000 -0.02366 -0.01293 D23 -3.10248 -0.00119 -0.00385 0.00000 -0.00386 -3.10634 D24 3.11103 0.00147 -0.02974 0.00000 -0.02972 3.08131 D25 -0.00217 -0.00031 -0.00994 0.00000 -0.00992 -0.01210 D26 3.10651 0.00033 0.00860 0.00000 0.00860 3.11512 D27 -0.04121 0.00035 -0.00719 0.00000 -0.00718 -0.04839 D28 0.00730 -0.00009 0.01082 0.00000 0.01081 0.01811 D29 -3.14042 -0.00008 -0.00497 0.00000 -0.00497 3.13779 Item Value Threshold Converged? Maximum Force 0.007069 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.088223 0.001800 NO RMS Displacement 0.033299 0.001200 NO Predicted change in Energy=-1.435252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079862 1.130160 0.342144 2 1 0 -2.054095 1.735687 -0.557998 3 1 0 -3.109726 1.068153 0.673813 4 6 0 -1.550878 -0.282830 0.003741 5 1 0 -0.492818 -0.217375 -0.236365 6 1 0 -1.626060 -0.899271 0.895568 7 6 0 -2.261657 -0.979515 -1.137222 8 1 0 -1.816508 -1.913246 -1.436671 9 6 0 -1.234773 1.771744 1.418050 10 1 0 -0.230554 2.031730 1.128784 11 6 0 -3.361540 -0.582888 -1.738104 12 1 0 -3.887771 0.308128 -1.453989 13 1 0 -3.811786 -1.162960 -2.521309 14 6 0 -1.627680 1.978754 2.655086 15 1 0 -0.981649 2.417421 3.391577 16 1 0 -2.623013 1.735531 2.980630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085165 0.000000 3 H 1.083729 1.754228 0.000000 4 C 1.546247 2.154805 2.168907 0.000000 5 H 2.160840 2.521008 3.054376 1.086934 0.000000 6 H 2.151931 3.039585 2.474106 1.086743 1.740832 7 C 2.583080 2.784044 2.862169 1.514059 2.126310 8 H 3.534948 3.760748 3.874958 2.191713 2.463508 9 C 1.511086 2.139476 2.136441 2.514253 2.691501 10 H 2.202629 2.501636 3.070035 2.892432 2.644028 11 C 2.984068 2.911674 2.933716 2.530327 3.258587 12 H 2.677753 2.490600 2.389672 2.816962 3.644786 13 H 4.056763 3.917425 3.959742 3.501744 4.138919 14 C 2.504852 3.250358 2.636494 3.485727 3.804127 15 H 3.487429 4.148982 3.706141 4.369532 4.510329 16 H 2.760995 3.584070 2.450242 3.753015 4.324422 6 7 8 9 10 6 H 0.000000 7 C 2.131351 0.000000 8 H 2.550247 1.076885 0.000000 9 C 2.749622 3.892728 4.697553 0.000000 10 H 3.254627 4.281093 4.965848 1.076905 0.000000 11 C 3.169893 1.314578 2.061028 4.475348 4.985815 12 H 3.477581 2.098240 3.037257 4.174827 4.797578 13 H 4.064724 2.086205 2.391757 5.547255 6.029465 14 C 3.373268 4.851276 5.650292 1.314339 2.069871 15 H 4.200687 5.804103 6.539392 2.091836 2.415188 16 H 3.504794 4.945579 5.785894 2.090497 3.039889 11 12 13 14 15 11 C 0.000000 12 H 1.073103 0.000000 13 H 1.073600 1.819078 0.000000 14 C 5.372932 4.978303 6.437061 0.000000 15 H 6.401513 6.031101 7.469339 1.073408 0.000000 16 H 5.309137 4.827311 6.331332 1.075092 1.824261 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 0.402930 -0.367649 0.315786 2 1 0 0.064720 -0.744724 1.275479 3 1 0 0.330407 -1.174116 -0.404506 4 6 0 -0.516554 0.800621 -0.109156 5 1 0 -0.363636 1.636820 0.568201 6 1 0 -0.205006 1.141155 -1.093018 7 6 0 -1.994696 0.474933 -0.146542 8 1 0 -2.633517 1.321019 -0.335560 9 6 0 1.837573 0.094958 0.421498 10 1 0 2.048821 0.778149 1.226698 11 6 0 -2.541651 -0.713962 -0.022107 12 1 0 -1.962085 -1.606957 0.112851 13 1 0 -3.603953 -0.851637 -0.094057 14 6 0 2.796118 -0.240680 -0.412784 15 1 0 3.797036 0.133172 -0.309819 16 1 0 2.624892 -0.922205 -1.226436 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5257005 1.5451911 1.4597220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4628491193 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) = -231.690603831 A.U. after 11 cycles Convg = 0.1729D-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 0.000435335 0.000061659 -0.000189489 2 1 -0.000067294 0.000627666 0.000118424 3 1 0.000009678 -0.000354345 -0.000071460 4 6 -0.000100600 0.000856459 -0.000080723 5 1 -0.000003502 0.000352903 -0.000199454 6 1 0.000316822 -0.000500685 -0.000262176 7 6 0.000281873 -0.002612437 0.003017552 8 1 0.001391978 0.000939572 -0.000918510 9 6 0.001601050 -0.002393702 -0.001774247 10 1 -0.000166547 0.000132206 -0.000428686 11 6 -0.004094766 0.000155914 0.001110600 12 1 0.001280951 0.001140967 -0.001723400 13 1 0.000762362 0.000266909 -0.000418391 14 6 -0.002284152 0.002138115 0.001754276 15 1 0.000238758 -0.000281229 -0.000113936 16 1 0.000398052 -0.000529972 0.000179621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094766 RMS 0.001222216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002659579 RMS 0.000688159 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 Eigenvalues --- 0.00117 0.00237 0.00241 0.00251 0.00386 Eigenvalues --- 0.01561 0.02901 0.03763 0.04161 0.04327 Eigenvalues --- 0.05210 0.05353 0.05403 0.08876 0.09584 Eigenvalues --- 0.12532 0.13166 0.14413 0.15938 0.15961 Eigenvalues --- 0.16010 0.16063 0.17225 0.19749 0.21912 Eigenvalues --- 0.21986 0.22670 0.28424 0.28624 0.30020 Eigenvalues --- 0.36521 0.36729 0.37183 0.37221 0.37227 Eigenvalues --- 0.37229 0.37230 0.37235 0.37237 0.37471 Eigenvalues --- 0.60210 0.736811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.90124235D-04. Quartic linear search produced a step of 0.09890. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03804579 RMS(Int)= 0.00070781 Iteration 2 RMS(Cart)= 0.00094222 RMS(Int)= 0.00005938 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00005938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05066 0.00025 0.00008 0.00036 0.00045 2.05111 R2 2.04795 -0.00001 0.00004 0.00017 0.00021 2.04816 R3 2.92198 -0.00072 -0.00004 -0.00151 -0.00156 2.92043 R4 2.85554 -0.00079 0.00033 -0.00146 -0.00114 2.85440 R5 2.05401 0.00006 0.00013 0.00051 0.00064 2.05465 R6 2.05365 0.00005 0.00004 0.00005 0.00008 2.05373 R7 2.86116 -0.00058 0.00015 -0.00168 -0.00153 2.85962 R8 2.03502 0.00002 -0.00001 0.00001 0.00000 2.03502 R9 2.48419 0.00266 -0.00018 0.00272 0.00254 2.48673 R10 2.03505 -0.00001 0.00001 0.00009 0.00010 2.03516 R11 2.48374 0.00241 0.00061 0.00193 0.00254 2.48628 R12 2.02787 -0.00014 -0.00002 -0.00005 -0.00007 2.02780 R13 2.02881 -0.00016 0.00009 -0.00024 -0.00015 2.02866 R14 2.02845 -0.00005 0.00009 -0.00018 -0.00009 2.02836 R15 2.03163 -0.00019 0.00000 -0.00021 -0.00021 2.03142 A1 1.88426 -0.00002 0.00001 0.00024 0.00024 1.88450 A2 1.89679 0.00047 -0.00007 0.00212 0.00205 1.89885 A3 1.91815 -0.00029 0.00001 -0.00126 -0.00126 1.91689 A4 1.91750 -0.00028 -0.00018 -0.00143 -0.00161 1.91589 A5 1.91543 0.00018 -0.00003 0.00055 0.00053 1.91595 A6 1.93103 -0.00006 0.00026 -0.00020 0.00005 1.93108 A7 1.90322 -0.00006 -0.00010 0.00048 0.00038 1.90360 A8 1.89134 0.00047 -0.00014 0.00093 0.00080 1.89214 A9 2.00955 -0.00028 0.00036 0.00040 0.00076 2.01031 A10 1.85749 -0.00005 -0.00005 -0.00063 -0.00067 1.85682 A11 1.89465 0.00021 -0.00005 -0.00031 -0.00037 1.89429 A12 1.90173 -0.00027 -0.00006 -0.00095 -0.00101 1.90072 A13 1.99815 -0.00038 0.00038 -0.00173 -0.00138 1.99678 A14 2.21231 -0.00021 0.00001 0.00058 0.00056 2.21287 A15 2.07186 0.00063 -0.00040 0.00163 0.00120 2.07307 A16 2.01835 -0.00026 0.00004 -0.00054 -0.00077 2.01758 A17 2.17708 -0.00023 0.00038 0.00066 0.00077 2.17785 A18 2.08696 0.00051 -0.00043 0.00150 0.00079 2.08775 A19 2.14099 0.00048 -0.00030 0.00085 0.00054 2.14153 A20 2.11920 -0.00052 0.00010 -0.00012 -0.00003 2.11917 A21 2.02207 0.00015 0.00014 -0.00063 -0.00050 2.02158 A22 2.12965 -0.00036 0.00021 -0.00027 -0.00012 2.12953 A23 2.12483 0.00027 -0.00027 0.00075 0.00042 2.12525 A24 2.02850 0.00011 0.00005 -0.00009 -0.00011 2.02840 D1 1.17594 -0.00017 0.00041 -0.00615 -0.00573 1.17021 D2 -3.09214 -0.00001 0.00023 -0.00613 -0.00590 -3.09804 D3 -0.95804 -0.00020 0.00030 -0.00639 -0.00608 -0.96413 D4 -3.04916 -0.00008 0.00028 -0.00544 -0.00516 -3.05432 D5 -1.03406 0.00008 0.00009 -0.00542 -0.00533 -1.03938 D6 1.10004 -0.00011 0.00017 -0.00568 -0.00551 1.09453 D7 -0.93157 -0.00008 0.00029 -0.00582 -0.00553 -0.93710 D8 1.08353 0.00008 0.00011 -0.00581 -0.00570 1.07784 D9 -3.06555 -0.00011 0.00018 -0.00606 -0.00588 -3.07143 D10 -0.89990 -0.00005 -0.00480 -0.01697 -0.02178 -0.92168 D11 2.28470 -0.00055 -0.00457 -0.06125 -0.06582 2.21889 D12 -2.96951 0.00004 -0.00479 -0.01683 -0.02163 -2.99114 D13 0.21510 -0.00046 -0.00457 -0.06111 -0.06567 0.14942 D14 1.19486 0.00032 -0.00472 -0.01528 -0.02000 1.17486 D15 -1.90372 -0.00019 -0.00449 -0.05955 -0.06404 -1.96776 D16 3.02789 -0.00039 0.00726 0.05460 0.06186 3.08975 D17 -0.15934 0.00074 0.00666 0.06707 0.07373 -0.08561 D18 0.88931 -0.00027 0.00718 0.05394 0.06112 0.95043 D19 -2.29792 0.00086 0.00658 0.06641 0.07299 -2.22493 D20 -1.12679 -0.00018 0.00729 0.05536 0.06266 -1.06414 D21 1.96916 0.00095 0.00669 0.06784 0.07453 2.04369 D22 -0.01293 0.00149 -0.00234 0.02061 0.01826 0.00533 D23 -3.10634 -0.00129 -0.00038 0.01820 0.01781 -3.08852 D24 3.08131 0.00264 -0.00294 0.03347 0.03053 3.11184 D25 -0.01210 -0.00014 -0.00098 0.03106 0.03009 0.01799 D26 3.11512 -0.00001 0.00085 0.04729 0.04815 -3.11992 D27 -0.04839 0.00082 -0.00071 0.06882 0.06812 0.01973 D28 0.01811 -0.00051 0.00107 0.00144 0.00250 0.02061 D29 3.13779 0.00031 -0.00049 0.02298 0.02247 -3.12292 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.112276 0.001800 NO RMS Displacement 0.038024 0.001200 NO Predicted change in Energy=-3.172678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089498 1.109459 0.361397 2 1 0 -2.091462 1.728116 -0.530429 3 1 0 -3.111589 1.024687 0.711894 4 6 0 -1.544508 -0.289664 -0.004359 5 1 0 -0.493529 -0.203386 -0.269238 6 1 0 -1.586815 -0.917012 0.882066 7 6 0 -2.269585 -0.987942 -1.134222 8 1 0 -1.848714 -1.939378 -1.412278 9 6 0 -1.234860 1.751574 1.428565 10 1 0 -0.234425 2.013797 1.128214 11 6 0 -3.349339 -0.566465 -1.757235 12 1 0 -3.836055 0.358082 -1.512718 13 1 0 -3.822328 -1.156845 -2.518928 14 6 0 -1.630727 1.999963 2.658450 15 1 0 -0.991293 2.476834 3.376657 16 1 0 -2.615643 1.737403 2.999898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085401 0.000000 3 H 1.083838 1.754662 0.000000 4 C 1.545424 2.155769 2.167090 0.000000 5 H 2.160644 2.520379 3.053690 1.087273 0.000000 6 H 2.151830 3.040808 2.474690 1.086787 1.740701 7 C 2.582324 2.788057 2.857934 1.513248 2.125583 8 H 3.535437 3.779828 3.859099 2.190054 2.481277 9 C 1.510485 2.138218 2.136374 2.513127 2.693321 10 H 2.201620 2.506252 3.070788 2.881835 2.633611 11 C 2.980692 2.890053 2.947013 2.531127 3.240619 12 H 2.669707 2.426003 2.432716 2.818848 3.610259 13 H 4.054024 3.908072 3.962631 3.501931 4.129297 14 C 2.505977 3.233439 2.633097 3.512887 3.836577 15 H 3.488203 4.127502 3.702074 4.403502 4.552351 16 H 2.762757 3.569042 2.447221 3.779139 4.353996 6 7 8 9 10 6 H 0.000000 7 C 2.129935 0.000000 8 H 2.525439 1.076884 0.000000 9 C 2.746614 3.891463 4.697908 0.000000 10 H 3.237158 4.274451 4.968665 1.076960 0.000000 11 C 3.193005 1.315923 2.062949 4.471426 4.968527 12 H 3.524192 2.099730 3.039397 4.166435 4.763156 13 H 4.076984 2.087330 2.394198 5.544060 6.018942 14 C 3.415583 4.870326 5.668929 1.315684 2.071587 15 H 4.253919 5.829814 6.570541 2.092938 2.417178 16 H 3.548185 4.963689 5.794325 2.091853 3.041347 11 12 13 14 15 11 C 0.000000 12 H 1.073065 0.000000 13 H 1.073520 1.818695 0.000000 14 C 5.388734 4.995787 6.447774 0.000000 15 H 6.417078 6.040511 7.481732 1.073361 0.000000 16 H 5.336331 4.873975 6.347456 1.074981 1.824066 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 0.403556 -0.366688 0.285000 2 1 0 0.069645 -0.785251 1.229141 3 1 0 0.338199 -1.144176 -0.467293 4 6 0 -0.525709 0.808136 -0.095250 5 1 0 -0.385399 1.617082 0.617550 6 1 0 -0.213363 1.193785 -1.062111 7 6 0 -1.999481 0.470015 -0.155159 8 1 0 -2.639896 1.308262 -0.371697 9 6 0 1.833259 0.104268 0.410362 10 1 0 2.032696 0.772865 1.230755 11 6 0 -2.541642 -0.719908 -0.007514 12 1 0 -1.960944 -1.602003 0.182664 13 1 0 -3.599182 -0.870231 -0.114552 14 6 0 2.812016 -0.245055 -0.396504 15 1 0 3.817839 0.101660 -0.254337 16 1 0 2.648414 -0.896599 -1.235735 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6085813 1.5406903 1.4527345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3664641551 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) = -231.690723108 A.U. after 11 cycles Convg = 0.2317D-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 0.001121137 -0.002497223 0.000754969 2 1 0.000294857 0.000814418 0.000477156 3 1 0.000004287 -0.000242170 -0.000243420 4 6 0.000237566 0.000958197 -0.000847511 5 1 0.000081556 0.000318764 -0.000060736 6 1 0.000069193 -0.000412833 -0.000395151 7 6 -0.000803828 -0.001746087 0.001552485 8 1 0.000524103 0.000281779 -0.000240588 9 6 -0.000342669 0.002181201 -0.001220710 10 1 -0.000201062 0.000232285 -0.000285000 11 6 -0.002769043 -0.000367957 0.002082429 12 1 0.000711327 0.000413690 -0.000820688 13 1 0.001441309 0.000643568 -0.001242620 14 6 -0.000749922 -0.000532991 0.000741085 15 1 0.000662304 -0.001207779 0.000176858 16 1 -0.000281115 0.001163137 -0.000428558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769043 RMS 0.000987618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002128727 RMS 0.000565259 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Trust test= 3.76D-01 RLast= 2.28D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00041 0.00237 0.00244 0.00262 0.01443 Eigenvalues --- 0.02626 0.02908 0.03763 0.04222 0.04271 Eigenvalues --- 0.05206 0.05359 0.05458 0.08934 0.09600 Eigenvalues --- 0.12619 0.13266 0.14202 0.15939 0.15962 Eigenvalues --- 0.16013 0.16068 0.17100 0.19683 0.21944 Eigenvalues --- 0.21988 0.22294 0.28433 0.28621 0.29002 Eigenvalues --- 0.36443 0.36703 0.37183 0.37213 0.37224 Eigenvalues --- 0.37230 0.37231 0.37233 0.37237 0.37315 Eigenvalues --- 0.60346 0.650651000.000001000.000001000.00000 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=-7.85243225D-04. Quartic linear search produced a step of -0.26631. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.02632470 RMS(Int)= 0.00031171 Iteration 2 RMS(Cart)= 0.00052516 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05111 0.00007 -0.00012 0.00066 0.00054 2.05165 R2 2.04816 -0.00006 -0.00005 0.00028 0.00022 2.04838 R3 2.92043 -0.00027 0.00041 -0.00149 -0.00108 2.91935 R4 2.85440 -0.00045 0.00030 -0.00005 0.00025 2.85465 R5 2.05465 0.00012 -0.00017 0.00093 0.00076 2.05541 R6 2.05373 -0.00009 -0.00002 0.00014 0.00012 2.05385 R7 2.85962 -0.00021 0.00041 -0.00051 -0.00011 2.85952 R8 2.03502 0.00002 0.00000 0.00009 0.00009 2.03511 R9 2.48673 0.00072 -0.00068 0.00133 0.00066 2.48739 R10 2.03516 -0.00005 -0.00003 0.00023 0.00020 2.03536 R11 2.48628 0.00046 -0.00068 0.00418 0.00350 2.48978 R12 2.02780 -0.00015 0.00002 -0.00005 -0.00003 2.02777 R13 2.02866 -0.00011 0.00004 0.00019 0.00023 2.02889 R14 2.02836 -0.00002 0.00002 0.00024 0.00027 2.02863 R15 2.03142 -0.00016 0.00006 -0.00009 -0.00003 2.03139 A1 1.88450 0.00016 -0.00006 0.00016 0.00009 1.88459 A2 1.89885 0.00033 -0.00055 0.00197 0.00143 1.90027 A3 1.91689 -0.00101 0.00033 -0.00192 -0.00159 1.91530 A4 1.91589 -0.00057 0.00043 -0.00194 -0.00151 1.91437 A5 1.91595 -0.00006 -0.00014 0.00060 0.00046 1.91642 A6 1.93108 0.00113 -0.00001 0.00111 0.00110 1.93218 A7 1.90360 -0.00026 -0.00010 -0.00029 -0.00039 1.90321 A8 1.89214 0.00047 -0.00021 0.00084 0.00063 1.89277 A9 2.01031 0.00001 -0.00020 0.00173 0.00153 2.01184 A10 1.85682 0.00001 0.00018 -0.00046 -0.00028 1.85654 A11 1.89429 0.00030 0.00010 0.00007 0.00017 1.89446 A12 1.90072 -0.00052 0.00027 -0.00207 -0.00180 1.89892 A13 1.99678 -0.00014 0.00037 -0.00040 -0.00008 1.99670 A14 2.21287 -0.00017 -0.00015 0.00170 0.00151 2.21438 A15 2.07307 0.00033 -0.00032 -0.00068 -0.00105 2.07202 A16 2.01758 -0.00011 0.00020 -0.00106 -0.00079 2.01679 A17 2.17785 -0.00022 -0.00020 0.00217 0.00203 2.17988 A18 2.08775 0.00033 -0.00021 -0.00111 -0.00125 2.08650 A19 2.14153 0.00033 -0.00014 -0.00052 -0.00068 2.14085 A20 2.11917 -0.00051 0.00001 0.00095 0.00094 2.12011 A21 2.02158 0.00028 0.00013 -0.00005 0.00007 2.02165 A22 2.12953 -0.00039 0.00003 0.00072 0.00077 2.13030 A23 2.12525 0.00018 -0.00011 -0.00049 -0.00059 2.12466 A24 2.02840 0.00021 0.00003 -0.00023 -0.00018 2.02822 D1 1.17021 -0.00022 0.00153 -0.00751 -0.00598 1.16422 D2 -3.09804 -0.00009 0.00157 -0.00775 -0.00618 -3.10422 D3 -0.96413 -0.00041 0.00162 -0.00861 -0.00699 -0.97111 D4 -3.05432 -0.00016 0.00137 -0.00728 -0.00591 -3.06023 D5 -1.03938 -0.00003 0.00142 -0.00752 -0.00610 -1.04549 D6 1.09453 -0.00035 0.00147 -0.00838 -0.00691 1.08762 D7 -0.93710 0.00012 0.00147 -0.00709 -0.00561 -0.94272 D8 1.07784 0.00025 0.00152 -0.00733 -0.00581 1.07203 D9 -3.07143 -0.00007 0.00157 -0.00818 -0.00662 -3.07805 D10 -0.92168 -0.00069 0.00580 -0.04455 -0.03875 -0.96043 D11 2.21889 -0.00018 0.01753 -0.05081 -0.03329 2.18560 D12 -2.99114 -0.00023 0.00576 -0.04394 -0.03818 -3.02932 D13 0.14942 0.00028 0.01749 -0.05020 -0.03272 0.11671 D14 1.17486 -0.00021 0.00533 -0.04263 -0.03731 1.13756 D15 -1.96776 0.00030 0.01705 -0.04889 -0.03184 -1.99960 D16 3.08975 -0.00043 -0.01647 0.05699 0.04051 3.13026 D17 -0.08561 0.00041 -0.01964 0.07865 0.05902 -0.02659 D18 0.95043 -0.00032 -0.01628 0.05609 0.03981 0.99024 D19 -2.22493 0.00052 -0.01944 0.07776 0.05832 -2.16660 D20 -1.06414 -0.00021 -0.01669 0.05771 0.04102 -1.02312 D21 2.04369 0.00063 -0.01985 0.07937 0.05953 2.10322 D22 0.00533 0.00055 -0.00486 -0.01727 -0.02213 -0.01680 D23 -3.08852 -0.00213 -0.00474 -0.02704 -0.03178 -3.12031 D24 3.11184 0.00141 -0.00813 0.00525 -0.00289 3.10895 D25 0.01799 -0.00127 -0.00801 -0.00452 -0.01254 0.00545 D26 -3.11992 -0.00143 -0.01282 -0.01997 -0.03279 3.13047 D27 0.01973 -0.00135 -0.01814 -0.01574 -0.03388 -0.01415 D28 0.02061 -0.00090 -0.00067 -0.02646 -0.02712 -0.00651 D29 -3.12292 -0.00082 -0.00598 -0.02223 -0.02821 3.13205 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.099721 0.001800 NO RMS Displacement 0.026319 0.001200 NO Predicted change in Energy=-2.524855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.100166 1.098356 0.374024 2 1 0 -2.125688 1.724630 -0.512453 3 1 0 -3.115328 0.994283 0.739501 4 6 0 -1.540608 -0.289357 -0.010316 5 1 0 -0.496569 -0.184213 -0.296620 6 1 0 -1.553749 -0.922212 0.873179 7 6 0 -2.277136 -0.996061 -1.127387 8 1 0 -1.868857 -1.957010 -1.391344 9 6 0 -1.239210 1.746997 1.432318 10 1 0 -0.235964 1.993885 1.127997 11 6 0 -3.341959 -0.563452 -1.768923 12 1 0 -3.817883 0.370059 -1.537654 13 1 0 -3.808378 -1.148168 -2.539163 14 6 0 -1.629302 2.013631 2.662209 15 1 0 -0.974725 2.467681 3.381775 16 1 0 -2.624847 1.790173 3.000592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085685 0.000000 3 H 1.083955 1.755045 0.000000 4 C 1.544853 2.156526 2.165572 0.000000 5 H 2.160155 2.518789 3.052916 1.087677 0.000000 6 H 2.151841 3.041852 2.475752 1.086850 1.740891 7 C 2.583048 2.793428 2.854699 1.513192 2.125956 8 H 3.536282 3.793796 3.847638 2.189989 2.494876 9 C 1.510618 2.137400 2.136912 2.513717 2.696352 10 H 2.201295 2.516870 3.072600 2.865493 2.615637 11 C 2.982596 2.879818 2.961434 2.532330 3.226104 12 H 2.671232 2.397796 2.463469 2.820208 3.588664 13 H 4.056047 3.897688 3.977443 3.503628 4.114158 14 C 2.509031 3.226206 2.635175 3.529025 3.855940 15 H 3.491165 4.128178 3.706035 4.407694 4.559798 16 H 2.766362 3.548935 2.446741 3.816489 4.393105 6 7 8 9 10 6 H 0.000000 7 C 2.128616 0.000000 8 H 2.509615 1.076935 0.000000 9 C 2.745222 3.892781 4.699914 0.000000 10 H 3.210157 4.265316 4.962156 1.077064 0.000000 11 C 3.210469 1.316271 2.062668 4.472994 4.957754 12 H 3.550828 2.099644 3.038973 4.167283 4.751068 13 H 4.096156 2.088290 2.394464 5.545743 6.006888 14 C 3.438824 4.882518 5.679320 1.317535 2.072581 15 H 4.256723 5.833209 6.569629 2.095166 2.418629 16 H 3.609732 4.992416 5.822543 2.093164 3.042182 11 12 13 14 15 11 C 0.000000 12 H 1.073048 0.000000 13 H 1.073643 1.818825 0.000000 14 C 5.404580 5.012990 6.465263 0.000000 15 H 6.428161 6.056761 7.494095 1.073502 0.000000 16 H 5.366757 4.902625 6.381495 1.074963 1.824068 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 0.404100 -0.368896 0.265275 2 1 0 0.071616 -0.816214 1.196979 3 1 0 0.343150 -1.124767 -0.509259 4 6 0 -0.530136 0.810789 -0.084177 5 1 0 -0.399454 1.598021 0.654896 6 1 0 -0.214505 1.229065 -1.036366 7 6 0 -2.001508 0.467157 -0.166237 8 1 0 -2.640946 1.301649 -0.399751 9 6 0 1.831642 0.104282 0.407377 10 1 0 2.018142 0.779038 1.225905 11 6 0 -2.545898 -0.719670 0.000045 12 1 0 -1.966244 -1.599076 0.205172 13 1 0 -3.604618 -0.869331 -0.097027 14 6 0 2.823870 -0.244403 -0.386224 15 1 0 3.821253 0.128096 -0.248825 16 1 0 2.679192 -0.922028 -1.208075 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6737234 1.5358859 1.4466777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2378601766 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) = -231.690880877 A.U. after 11 cycles Convg = 0.1329D-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 0.000364083 -0.000802302 0.000354172 2 1 0.000277607 0.000536434 0.000366696 3 1 -0.000037529 -0.000101856 -0.000323608 4 6 -0.000110255 0.000125582 0.000403955 5 1 -0.000151219 0.000072401 -0.000238737 6 1 0.000169961 -0.000112169 -0.000224894 7 6 -0.000392955 -0.000902692 0.000045495 8 1 0.000733401 0.000399671 -0.000259966 9 6 -0.000470021 0.001888658 0.001250231 10 1 0.000074461 -0.000624541 -0.000009702 11 6 -0.002288625 -0.000116328 0.002158573 12 1 0.000838861 0.000534559 -0.001029707 13 1 0.000984253 0.000151911 -0.000382221 14 6 -0.000411937 -0.000901752 -0.001622550 15 1 0.000208240 0.000007690 -0.000464621 16 1 0.000211671 -0.000155265 -0.000023116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288625 RMS 0.000741784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002184626 RMS 0.000468831 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 Trust test= 6.25D-01 RLast= 1.69D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00089 0.00239 0.00262 0.00505 0.01809 Eigenvalues --- 0.02841 0.03078 0.03779 0.04164 0.04346 Eigenvalues --- 0.05205 0.05283 0.05383 0.08942 0.09619 Eigenvalues --- 0.12600 0.13283 0.14154 0.15940 0.15965 Eigenvalues --- 0.16014 0.16070 0.17298 0.19842 0.21945 Eigenvalues --- 0.22250 0.22337 0.28426 0.28624 0.29423 Eigenvalues --- 0.36458 0.36716 0.37177 0.37217 0.37225 Eigenvalues --- 0.37230 0.37231 0.37234 0.37238 0.37352 Eigenvalues --- 0.60759 0.674281000.000001000.000001000.00000 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=-3.14914650D-04. Quartic linear search produced a step of 0.04062. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02530320 RMS(Int)= 0.00049092 Iteration 2 RMS(Cart)= 0.00079217 RMS(Int)= 0.00013229 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05165 0.00000 0.00002 0.00056 0.00058 2.05223 R2 2.04838 -0.00006 0.00001 0.00011 0.00012 2.04850 R3 2.91935 -0.00033 -0.00004 -0.00131 -0.00135 2.91800 R4 2.85465 -0.00074 0.00001 -0.00038 -0.00037 2.85428 R5 2.05541 -0.00008 0.00003 0.00071 0.00074 2.05615 R6 2.05385 -0.00012 0.00000 0.00005 0.00005 2.05390 R7 2.85952 -0.00036 0.00000 -0.00022 -0.00023 2.85929 R8 2.03511 -0.00001 0.00000 -0.00026 -0.00026 2.03485 R9 2.48739 0.00020 0.00003 -0.00096 -0.00093 2.48646 R10 2.03536 -0.00007 0.00001 -0.00001 0.00000 2.03535 R11 2.48978 -0.00218 0.00014 0.00005 0.00019 2.48997 R12 2.02777 -0.00013 0.00000 -0.00050 -0.00050 2.02727 R13 2.02889 -0.00024 0.00001 0.00014 0.00015 2.02904 R14 2.02863 -0.00018 0.00001 0.00016 0.00017 2.02879 R15 2.03139 -0.00017 0.00000 -0.00027 -0.00027 2.03112 A1 1.88459 0.00004 0.00000 -0.00009 -0.00009 1.88450 A2 1.90027 0.00036 0.00006 0.00238 0.00244 1.90272 A3 1.91530 -0.00060 -0.00006 -0.00307 -0.00313 1.91217 A4 1.91437 -0.00033 -0.00006 -0.00181 -0.00187 1.91250 A5 1.91642 0.00009 0.00002 0.00052 0.00054 1.91696 A6 1.93218 0.00043 0.00004 0.00202 0.00207 1.93425 A7 1.90321 0.00006 -0.00002 -0.00078 -0.00080 1.90241 A8 1.89277 0.00040 0.00003 0.00153 0.00156 1.89433 A9 2.01184 -0.00047 0.00006 0.00045 0.00051 2.01235 A10 1.85654 -0.00005 -0.00001 -0.00015 -0.00016 1.85637 A11 1.89446 0.00015 0.00001 -0.00028 -0.00028 1.89418 A12 1.89892 -0.00006 -0.00007 -0.00081 -0.00089 1.89804 A13 1.99670 -0.00018 0.00000 0.00008 -0.00012 1.99657 A14 2.21438 -0.00042 0.00006 -0.00002 -0.00016 2.21421 A15 2.07202 0.00060 -0.00004 0.00041 0.00017 2.07219 A16 2.01679 0.00008 -0.00003 -0.00062 -0.00124 2.01555 A17 2.17988 -0.00062 0.00008 0.00049 -0.00002 2.17987 A18 2.08650 0.00054 -0.00005 -0.00010 -0.00074 2.08576 A19 2.14085 0.00048 -0.00003 0.00056 0.00045 2.14130 A20 2.12011 -0.00073 0.00004 -0.00147 -0.00152 2.11859 A21 2.02165 0.00031 0.00000 0.00166 0.00158 2.02322 A22 2.13030 -0.00061 0.00003 -0.00090 -0.00093 2.12937 A23 2.12466 0.00028 -0.00002 -0.00024 -0.00033 2.12434 A24 2.02822 0.00034 -0.00001 0.00109 0.00102 2.02923 D1 1.16422 -0.00032 -0.00024 -0.02467 -0.02491 1.13931 D2 -3.10422 -0.00013 -0.00025 -0.02444 -0.02469 -3.12891 D3 -0.97111 -0.00023 -0.00028 -0.02401 -0.02429 -0.99540 D4 -3.06023 -0.00025 -0.00024 -0.02443 -0.02467 -3.08490 D5 -1.04549 -0.00006 -0.00025 -0.02420 -0.02445 -1.06993 D6 1.08762 -0.00016 -0.00028 -0.02377 -0.02405 1.06357 D7 -0.94272 -0.00008 -0.00023 -0.02366 -0.02389 -0.96661 D8 1.07203 0.00011 -0.00024 -0.02343 -0.02367 1.04836 D9 -3.07805 0.00001 -0.00027 -0.02300 -0.02327 -3.10132 D10 -0.96043 -0.00036 -0.00157 -0.06785 -0.06941 -1.02984 D11 2.18560 -0.00005 -0.00135 -0.00368 -0.00504 2.18056 D12 -3.02932 -0.00010 -0.00155 -0.06619 -0.06773 -3.09706 D13 0.11671 0.00022 -0.00133 -0.00203 -0.00336 0.11335 D14 1.13756 -0.00002 -0.00152 -0.06558 -0.06709 1.07046 D15 -1.99960 0.00029 -0.00129 -0.00142 -0.00272 -2.00232 D16 3.13026 -0.00029 0.00165 0.02893 0.03058 -3.12235 D17 -0.02659 0.00011 0.00240 0.06602 0.06842 0.04183 D18 0.99024 -0.00015 0.00162 0.02986 0.03148 1.02172 D19 -2.16660 0.00024 0.00237 0.06695 0.06932 -2.09729 D20 -1.02312 -0.00014 0.00167 0.03063 0.03229 -0.99083 D21 2.10322 0.00025 0.00242 0.06771 0.07013 2.17335 D22 -0.01680 0.00101 -0.00090 -0.00428 -0.00518 -0.02199 D23 -3.12031 -0.00098 -0.00129 -0.02901 -0.03031 3.13257 D24 3.10895 0.00141 -0.00012 0.03423 0.03411 -3.14012 D25 0.00545 -0.00058 -0.00051 0.00950 0.00899 0.01443 D26 3.13047 -0.00010 -0.00133 0.00653 0.00520 3.13567 D27 -0.01415 0.00001 -0.00138 -0.01489 -0.01626 -0.03041 D28 -0.00651 0.00023 -0.00110 0.07307 0.07197 0.06546 D29 3.13205 0.00033 -0.00115 0.05166 0.05051 -3.10063 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.079483 0.001800 NO RMS Displacement 0.025349 0.001200 NO Predicted change in Energy=-1.400876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106812 1.097389 0.378143 2 1 0 -2.146446 1.729977 -0.503696 3 1 0 -3.117960 0.978739 0.750433 4 6 0 -1.535818 -0.281755 -0.017192 5 1 0 -0.502317 -0.159474 -0.334711 6 1 0 -1.511689 -0.912309 0.867750 7 6 0 -2.292018 -1.005632 -1.109688 8 1 0 -1.892549 -1.973541 -1.360826 9 6 0 -1.246185 1.752725 1.432292 10 1 0 -0.228985 1.953753 1.140818 11 6 0 -3.339745 -0.562858 -1.771119 12 1 0 -3.788183 0.391631 -1.574351 13 1 0 -3.805305 -1.150716 -2.539595 14 6 0 -1.631441 2.012873 2.665204 15 1 0 -0.977896 2.476589 3.379657 16 1 0 -2.627020 1.791831 3.004616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085992 0.000000 3 H 1.084019 1.755289 0.000000 4 C 1.544138 2.157920 2.163623 0.000000 5 H 2.159229 2.510327 3.051991 1.088069 0.000000 6 H 2.152388 3.043921 2.483935 1.086877 1.741121 7 C 2.582759 2.805705 2.842527 1.513071 2.125936 8 H 3.535610 3.809880 3.830797 2.189692 2.505294 9 C 1.510422 2.135190 2.137177 2.514757 2.707793 10 H 2.200287 2.535972 3.073959 2.836599 2.591838 11 C 2.982595 2.878788 2.963771 2.531685 3.205773 12 H 2.671580 2.373347 2.489682 2.819813 3.554904 13 H 4.056113 3.898088 3.978857 3.502596 4.093141 14 C 2.508931 3.222916 2.635435 3.531248 3.872144 15 H 3.490806 4.123514 3.706244 4.411159 4.579468 16 H 2.766084 3.541614 2.446115 3.823846 4.412828 6 7 8 9 10 6 H 0.000000 7 C 2.127882 0.000000 8 H 2.497563 1.076798 0.000000 9 C 2.737080 3.894094 4.701527 0.000000 10 H 3.151858 4.251923 4.944624 1.077063 0.000000 11 C 3.229169 1.315778 2.062218 4.472892 4.948690 12 H 3.584208 2.099230 3.038596 4.165842 4.741335 13 H 4.114306 2.087036 2.392733 5.545715 5.997769 14 C 3.435385 4.878273 5.671737 1.317638 2.072228 15 H 4.251969 5.831553 6.566006 2.094800 2.417979 16 H 3.622504 4.986534 5.811588 2.092949 3.041469 11 12 13 14 15 11 C 0.000000 12 H 1.072784 0.000000 13 H 1.073721 1.819567 0.000000 14 C 5.406816 5.025315 6.467141 0.000000 15 H 6.430169 6.065226 7.495941 1.073591 0.000000 16 H 5.372167 4.927048 6.386330 1.074820 1.824599 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 0.404269 -0.372879 0.258667 2 1 0 0.075338 -0.840824 1.181819 3 1 0 0.341467 -1.111943 -0.531864 4 6 0 -0.530793 0.812388 -0.065623 5 1 0 -0.417445 1.573722 0.703414 6 1 0 -0.202629 1.266637 -0.996896 7 6 0 -1.998432 0.464288 -0.184978 8 1 0 -2.634737 1.297784 -0.429711 9 6 0 1.832224 0.095525 0.410044 10 1 0 2.006185 0.803113 1.203217 11 6 0 -2.547164 -0.717074 0.000893 12 1 0 -1.974120 -1.589634 0.248128 13 1 0 -3.606049 -0.863865 -0.099566 14 6 0 2.824400 -0.240005 -0.389441 15 1 0 3.822988 0.125309 -0.241233 16 1 0 2.681976 -0.913767 -1.214667 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6793106 1.5357187 1.4469117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2637979806 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) = -231.690771814 A.U. after 10 cycles Convg = 0.5903D-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 -0.000311482 0.000251321 0.000123031 2 1 0.000156327 0.000148576 0.000244842 3 1 -0.000062728 0.000163418 -0.000348175 4 6 -0.000162340 -0.000494881 0.001252147 5 1 -0.000262215 -0.000208631 -0.000286169 6 1 0.000070409 0.000224377 -0.000092410 7 6 0.001915549 0.000497627 -0.001773451 8 1 -0.000049401 -0.000274852 0.000681784 9 6 0.001612897 -0.004440774 0.003366800 10 1 -0.000815324 0.002705217 -0.001084654 11 6 -0.001938187 0.000317416 0.000861073 12 1 0.000087706 0.000117793 -0.000321528 13 1 0.000437020 0.000009608 0.000127181 14 6 -0.001179386 0.001882530 -0.002652876 15 1 0.000576030 -0.001438482 0.000037516 16 1 -0.000074875 0.000539736 -0.000135110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440774 RMS 0.001229614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002181073 RMS 0.000527473 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 22 21 Trust test=-7.79D-01 RLast= 2.16D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00155 0.00240 0.00315 0.01685 0.02223 Eigenvalues --- 0.02965 0.03512 0.03718 0.04142 0.04315 Eigenvalues --- 0.04693 0.05204 0.05379 0.08965 0.09617 Eigenvalues --- 0.12495 0.13260 0.14169 0.15928 0.15958 Eigenvalues --- 0.16000 0.16050 0.17056 0.19634 0.21949 Eigenvalues --- 0.22165 0.22437 0.28415 0.28599 0.29388 Eigenvalues --- 0.36483 0.36714 0.37171 0.37218 0.37225 Eigenvalues --- 0.37229 0.37230 0.37234 0.37237 0.37368 Eigenvalues --- 0.61070 0.689801000.000001000.000001000.00000 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=-1.78090109D-04. Quartic linear search produced a step of -0.68176. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.02223019 RMS(Int)= 0.00020593 Iteration 2 RMS(Cart)= 0.00032625 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05223 -0.00012 -0.00040 0.00003 -0.00036 2.05187 R2 2.04850 -0.00008 -0.00008 -0.00018 -0.00026 2.04824 R3 2.91800 -0.00025 0.00092 -0.00089 0.00003 2.91802 R4 2.85428 -0.00059 0.00025 -0.00121 -0.00096 2.85333 R5 2.05615 -0.00019 -0.00051 -0.00006 -0.00056 2.05559 R6 2.05390 -0.00020 -0.00004 -0.00028 -0.00032 2.05358 R7 2.85929 -0.00024 0.00016 -0.00055 -0.00039 2.85890 R8 2.03485 0.00007 0.00018 -0.00032 -0.00015 2.03471 R9 2.48646 0.00094 0.00064 -0.00004 0.00060 2.48706 R10 2.03535 0.00003 0.00000 -0.00026 -0.00026 2.03510 R11 2.48997 -0.00218 -0.00013 -0.00290 -0.00303 2.48695 R12 2.02727 0.00001 0.00034 -0.00057 -0.00023 2.02704 R13 2.02904 -0.00029 -0.00010 -0.00037 -0.00047 2.02857 R14 2.02879 -0.00025 -0.00011 -0.00028 -0.00039 2.02840 R15 2.03112 -0.00008 0.00018 -0.00048 -0.00030 2.03081 A1 1.88450 -0.00009 0.00006 -0.00054 -0.00048 1.88402 A2 1.90272 0.00021 -0.00167 0.00194 0.00027 1.90299 A3 1.91217 -0.00021 0.00214 -0.00290 -0.00076 1.91140 A4 1.91250 -0.00002 0.00128 -0.00101 0.00027 1.91277 A5 1.91696 0.00012 -0.00037 0.00078 0.00041 1.91737 A6 1.93425 -0.00002 -0.00141 0.00167 0.00027 1.93451 A7 1.90241 0.00033 0.00054 -0.00014 0.00040 1.90281 A8 1.89433 0.00015 -0.00106 0.00161 0.00055 1.89488 A9 2.01235 -0.00060 -0.00035 -0.00155 -0.00190 2.01046 A10 1.85637 -0.00005 0.00011 0.00036 0.00047 1.85685 A11 1.89418 -0.00006 0.00019 -0.00055 -0.00036 1.89382 A12 1.89804 0.00028 0.00060 0.00041 0.00101 1.89905 A13 1.99657 -0.00028 0.00008 -0.00049 -0.00039 1.99619 A14 2.21421 -0.00026 0.00011 -0.00209 -0.00197 2.21225 A15 2.07219 0.00055 -0.00011 0.00265 0.00255 2.07473 A16 2.01555 0.00019 0.00085 0.00032 0.00113 2.01668 A17 2.17987 -0.00068 0.00001 -0.00221 -0.00224 2.17762 A18 2.08576 0.00056 0.00051 0.00259 0.00306 2.08882 A19 2.14130 0.00041 -0.00031 0.00220 0.00192 2.14322 A20 2.11859 -0.00051 0.00103 -0.00372 -0.00265 2.11594 A21 2.02322 0.00011 -0.00108 0.00184 0.00080 2.02402 A22 2.12937 -0.00049 0.00063 -0.00263 -0.00199 2.12738 A23 2.12434 0.00031 0.00022 0.00100 0.00123 2.12557 A24 2.02923 0.00020 -0.00069 0.00165 0.00097 2.03020 D1 1.13931 -0.00028 0.01698 -0.03317 -0.01618 1.12313 D2 -3.12891 -0.00008 0.01683 -0.03194 -0.01511 3.13917 D3 -0.99540 -0.00003 0.01656 -0.03124 -0.01468 -1.01008 D4 -3.08490 -0.00027 0.01682 -0.03326 -0.01645 -3.10134 D5 -1.06993 -0.00008 0.01667 -0.03204 -0.01537 -1.08531 D6 1.06357 -0.00002 0.01640 -0.03134 -0.01494 1.04863 D7 -0.96661 -0.00014 0.01629 -0.03187 -0.01558 -0.98219 D8 1.04836 0.00005 0.01614 -0.03065 -0.01451 1.03385 D9 -3.10132 0.00011 0.01587 -0.02995 -0.01408 -3.11540 D10 -1.02984 0.00066 0.04732 -0.00051 0.04680 -0.98305 D11 2.18056 -0.00069 0.00344 -0.01253 -0.00908 2.17148 D12 -3.09706 0.00083 0.04618 0.00143 0.04760 -3.04946 D13 0.11335 -0.00053 0.00229 -0.01059 -0.00828 0.10507 D14 1.07046 0.00078 0.04574 0.00109 0.04681 1.11728 D15 -2.00232 -0.00057 0.00185 -0.01094 -0.00907 -2.01138 D16 -3.12235 0.00020 -0.02085 0.00951 -0.01135 -3.13370 D17 0.04183 -0.00039 -0.04664 0.00575 -0.04088 0.00095 D18 1.02172 0.00024 -0.02146 0.01120 -0.01027 1.01145 D19 -2.09729 -0.00035 -0.04726 0.00744 -0.03980 -2.13709 D20 -0.99083 0.00018 -0.02202 0.01085 -0.01117 -1.00200 D21 2.17335 -0.00041 -0.04781 0.00709 -0.04071 2.13264 D22 -0.02199 0.00057 0.00353 0.02210 0.02565 0.00366 D23 3.13257 0.00015 0.02066 -0.00801 0.01267 -3.13795 D24 -3.14012 -0.00003 -0.02326 0.01823 -0.00504 3.13803 D25 0.01443 -0.00046 -0.00613 -0.01188 -0.01802 -0.00358 D26 3.13567 -0.00059 -0.00354 0.00205 -0.00147 3.13420 D27 -0.03041 0.00021 0.01109 0.00319 0.01430 -0.01611 D28 0.06546 -0.00197 -0.04907 -0.01033 -0.05941 0.00604 D29 -3.10063 -0.00117 -0.03444 -0.00919 -0.04364 3.13891 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.073585 0.001800 NO RMS Displacement 0.022343 0.001200 NO Predicted change in Energy=-1.080371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088953 1.099917 0.368810 2 1 0 -2.107507 1.736544 -0.510579 3 1 0 -3.107225 0.991102 0.723887 4 6 0 -1.526518 -0.283763 -0.022986 5 1 0 -0.491919 -0.169458 -0.338870 6 1 0 -1.508985 -0.913536 0.862460 7 6 0 -2.286154 -1.001381 -1.116938 8 1 0 -1.887392 -1.967850 -1.374333 9 6 0 -1.238620 1.742096 1.438570 10 1 0 -0.227442 1.975080 1.150458 11 6 0 -3.354484 -0.565550 -1.750044 12 1 0 -3.805746 0.385072 -1.542002 13 1 0 -3.827080 -1.153050 -2.514138 14 6 0 -1.645824 2.009191 2.661188 15 1 0 -0.998678 2.461636 3.388271 16 1 0 -2.647841 1.793173 2.983981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085801 0.000000 3 H 1.083881 1.754716 0.000000 4 C 1.544152 2.157993 2.163732 0.000000 5 H 2.159315 2.504486 3.052242 1.087770 0.000000 6 H 2.152683 3.044074 2.490225 1.086708 1.741054 7 C 2.581044 2.809950 2.834217 1.512863 2.125268 8 H 3.534172 3.810126 3.826999 2.189183 2.500749 9 C 1.509916 2.134051 2.136925 2.514584 2.714939 10 H 2.200479 2.520037 3.072999 2.857786 2.624326 11 C 2.977397 2.896699 2.933367 2.530533 3.215989 12 H 2.666380 2.402983 2.447337 2.819510 3.568821 13 H 4.050720 3.914197 3.949733 3.500584 4.101530 14 C 2.505622 3.216767 2.631602 3.532231 3.883086 15 H 3.487137 4.117802 3.702348 4.410499 4.590321 16 H 2.762622 3.536540 2.441798 3.822679 4.420550 6 7 8 9 10 6 H 0.000000 7 C 2.128315 0.000000 8 H 2.501602 1.076720 0.000000 9 C 2.730821 3.892893 4.700748 0.000000 10 H 3.173231 4.270679 4.967565 1.076927 0.000000 11 C 3.217474 1.316093 2.063968 4.468711 4.964485 12 H 3.569724 2.100498 3.040467 4.161185 4.752024 13 H 4.102724 2.085576 2.392791 5.541290 6.014304 14 C 3.434600 4.873171 5.671035 1.316035 2.072505 15 H 4.246401 5.826405 6.564493 2.092043 2.416475 16 H 3.622723 4.975730 5.806762 2.092082 3.041912 11 12 13 14 15 11 C 0.000000 12 H 1.072661 0.000000 13 H 1.073472 1.819704 0.000000 14 C 5.385887 4.996982 6.445281 0.000000 15 H 6.412174 6.041469 7.476915 1.073385 0.000000 16 H 5.336096 4.879346 6.348240 1.074661 1.824837 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 0.404239 -0.355711 0.282568 2 1 0 0.086616 -0.786781 1.227162 3 1 0 0.331015 -1.125290 -0.477158 4 6 0 -0.533719 0.817225 -0.076403 5 1 0 -0.422597 1.601140 0.669501 6 1 0 -0.207786 1.244339 -1.021007 7 6 0 -1.999926 0.459905 -0.182780 8 1 0 -2.640888 1.285604 -0.441069 9 6 0 1.833891 0.115934 0.398725 10 1 0 2.027901 0.819660 1.190496 11 6 0 -2.536107 -0.728212 -0.001153 12 1 0 -1.956908 -1.594166 0.254296 13 1 0 -3.593469 -0.883166 -0.102734 14 6 0 2.815085 -0.260591 -0.393384 15 1 0 3.815260 0.109865 -0.272682 16 1 0 2.660076 -0.962506 -1.192247 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5556783 1.5415408 1.4509443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3585460891 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) = -231.690965959 A.U. after 11 cycles Convg = 0.1814D-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 0.000110686 -0.000455937 0.000163616 2 1 0.000061883 0.000074457 -0.000011451 3 1 0.000001510 0.000046030 -0.000066387 4 6 0.000240574 0.000138970 0.000246817 5 1 -0.000019203 -0.000029122 -0.000066829 6 1 -0.000062590 0.000014675 -0.000097849 7 6 -0.000109040 -0.000214306 0.000446172 8 1 0.000221558 0.000037963 -0.000092086 9 6 0.000004183 0.000196806 -0.000098743 10 1 0.000014740 -0.000020667 -0.000043614 11 6 -0.000390644 0.000228313 -0.000373228 12 1 -0.000014165 -0.000005817 -0.000016744 13 1 0.000058184 -0.000010237 0.000030849 14 6 -0.000296113 0.000344850 -0.000116058 15 1 0.000099499 -0.000232445 0.000016594 16 1 0.000078939 -0.000113533 0.000078941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455937 RMS 0.000173565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000524417 RMS 0.000104593 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 21 23 Trust test= 7.88D-01 RLast= 1.47D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00190 0.00241 0.00316 0.01707 0.02362 Eigenvalues --- 0.02918 0.03562 0.03807 0.04259 0.04460 Eigenvalues --- 0.04779 0.05212 0.05380 0.08968 0.09587 Eigenvalues --- 0.12516 0.13268 0.14204 0.15945 0.15957 Eigenvalues --- 0.16000 0.16062 0.17059 0.19926 0.21942 Eigenvalues --- 0.22084 0.22485 0.28400 0.28567 0.29689 Eigenvalues --- 0.36484 0.36717 0.37167 0.37217 0.37226 Eigenvalues --- 0.37229 0.37230 0.37234 0.37237 0.37384 Eigenvalues --- 0.60493 0.697421000.000001000.000001000.00000 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=-1.23073988D-05. Quartic linear search produced a step of -0.01060. Iteration 1 RMS(Cart)= 0.00600643 RMS(Int)= 0.00001909 Iteration 2 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05187 0.00005 0.00000 0.00003 0.00002 2.05189 R2 2.04824 -0.00003 0.00000 -0.00012 -0.00012 2.04812 R3 2.91802 -0.00019 0.00001 -0.00063 -0.00062 2.91741 R4 2.85333 -0.00010 0.00001 -0.00043 -0.00042 2.85291 R5 2.05559 0.00000 0.00000 -0.00020 -0.00021 2.05538 R6 2.05358 -0.00009 0.00000 -0.00029 -0.00028 2.05330 R7 2.85890 0.00010 0.00001 0.00037 0.00038 2.85927 R8 2.03471 0.00007 0.00000 0.00026 0.00027 2.03497 R9 2.48706 0.00052 0.00000 0.00110 0.00111 2.48816 R10 2.03510 0.00002 0.00000 0.00008 0.00008 2.03518 R11 2.48695 0.00002 0.00003 -0.00021 -0.00018 2.48677 R12 2.02704 0.00000 0.00001 0.00009 0.00010 2.02713 R13 2.02857 -0.00004 0.00000 -0.00021 -0.00020 2.02836 R14 2.02840 -0.00003 0.00000 -0.00013 -0.00013 2.02827 R15 2.03081 -0.00003 0.00001 -0.00004 -0.00003 2.03078 A1 1.88402 0.00001 0.00001 -0.00033 -0.00033 1.88370 A2 1.90299 -0.00001 -0.00003 -0.00026 -0.00029 1.90270 A3 1.91140 -0.00012 0.00004 -0.00091 -0.00086 1.91054 A4 1.91277 -0.00004 0.00002 0.00043 0.00045 1.91322 A5 1.91737 0.00000 -0.00001 0.00072 0.00071 1.91808 A6 1.93451 0.00016 -0.00002 0.00032 0.00029 1.93480 A7 1.90281 0.00005 0.00000 0.00042 0.00042 1.90324 A8 1.89488 0.00007 -0.00002 0.00069 0.00066 1.89554 A9 2.01046 -0.00010 0.00001 -0.00098 -0.00097 2.00949 A10 1.85685 0.00001 0.00000 0.00075 0.00074 1.85759 A11 1.89382 -0.00001 0.00001 -0.00066 -0.00066 1.89316 A12 1.89905 -0.00001 0.00000 -0.00007 -0.00007 1.89898 A13 1.99619 -0.00021 0.00001 -0.00136 -0.00137 1.99482 A14 2.21225 0.00021 0.00002 0.00121 0.00122 2.21346 A15 2.07473 0.00000 -0.00003 0.00021 0.00017 2.07490 A16 2.01668 -0.00004 0.00000 -0.00033 -0.00033 2.01635 A17 2.17762 -0.00002 0.00002 -0.00018 -0.00016 2.17747 A18 2.08882 0.00005 -0.00002 0.00048 0.00046 2.08927 A19 2.14322 0.00007 -0.00003 0.00039 0.00036 2.14359 A20 2.11594 -0.00008 0.00004 -0.00026 -0.00021 2.11573 A21 2.02402 0.00002 -0.00003 -0.00013 -0.00015 2.02387 A22 2.12738 -0.00011 0.00003 -0.00059 -0.00058 2.12681 A23 2.12557 0.00010 -0.00001 0.00086 0.00084 2.12641 A24 2.03020 0.00001 -0.00002 -0.00020 -0.00023 2.02997 D1 1.12313 -0.00006 0.00044 0.00024 0.00068 1.12381 D2 3.13917 0.00002 0.00042 0.00172 0.00214 3.14131 D3 -1.01008 -0.00001 0.00041 0.00148 0.00189 -1.00819 D4 -3.10134 -0.00007 0.00044 -0.00006 0.00037 -3.10097 D5 -1.08531 0.00001 0.00042 0.00142 0.00184 -1.08346 D6 1.04863 -0.00002 0.00041 0.00118 0.00159 1.05022 D7 -0.98219 0.00000 0.00042 0.00133 0.00175 -0.98044 D8 1.03385 0.00008 0.00040 0.00281 0.00322 1.03706 D9 -3.11540 0.00005 0.00040 0.00257 0.00296 -3.11244 D10 -0.98305 -0.00003 0.00024 0.00945 0.00969 -0.97335 D11 2.17148 0.00004 0.00015 0.01175 0.01190 2.18338 D12 -3.04946 0.00003 0.00021 0.00997 0.01019 -3.03927 D13 0.10507 0.00010 0.00012 0.01226 0.01239 0.11745 D14 1.11728 -0.00002 0.00022 0.00875 0.00896 1.12624 D15 -2.01138 0.00005 0.00012 0.01104 0.01116 -2.00022 D16 -3.13370 -0.00009 -0.00020 -0.01327 -0.01347 3.13602 D17 0.00095 0.00004 -0.00029 -0.00393 -0.00422 -0.00327 D18 1.01145 -0.00008 -0.00022 -0.01262 -0.01285 0.99861 D19 -2.13709 0.00005 -0.00031 -0.00328 -0.00359 -2.14068 D20 -1.00200 -0.00008 -0.00022 -0.01311 -0.01333 -1.01534 D21 2.13264 0.00005 -0.00031 -0.00377 -0.00408 2.12856 D22 0.00366 -0.00007 -0.00022 -0.00453 -0.00475 -0.00109 D23 -3.13795 -0.00007 0.00019 -0.00359 -0.00340 -3.14135 D24 3.13803 0.00007 -0.00031 0.00518 0.00487 -3.14029 D25 -0.00358 0.00006 0.00010 0.00613 0.00622 0.00264 D26 3.13420 -0.00025 -0.00004 -0.00855 -0.00859 3.12562 D27 -0.01611 0.00009 0.00002 0.00143 0.00145 -0.01466 D28 0.00604 -0.00017 -0.00013 -0.00616 -0.00629 -0.00025 D29 3.13891 0.00017 -0.00007 0.00382 0.00375 -3.14053 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.017340 0.001800 NO RMS Displacement 0.006012 0.001200 NO Predicted change in Energy=-6.171449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089092 1.101790 0.367222 2 1 0 -2.103969 1.735387 -0.514438 3 1 0 -3.108519 0.997002 0.719992 4 6 0 -1.529058 -0.284151 -0.018686 5 1 0 -0.493321 -0.173819 -0.331868 6 1 0 -1.516853 -0.912249 0.867853 7 6 0 -2.287273 -1.001408 -1.114136 8 1 0 -1.882037 -1.964062 -1.376267 9 6 0 -1.239340 1.746360 1.435695 10 1 0 -0.229906 1.984143 1.145240 11 6 0 -3.354889 -0.566214 -1.750097 12 1 0 -3.809816 0.382463 -1.540897 13 1 0 -3.823535 -1.153121 -2.516924 14 6 0 -1.644359 2.007834 2.660150 15 1 0 -0.994970 2.455270 3.388229 16 1 0 -2.643430 1.783997 2.986666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085813 0.000000 3 H 1.083816 1.754466 0.000000 4 C 1.543825 2.157504 2.163722 0.000000 5 H 2.159257 2.504513 3.052292 1.087661 0.000000 6 H 2.152776 3.043914 2.490080 1.086558 1.741329 7 C 2.580144 2.807719 2.834098 1.513063 2.124879 8 H 3.532998 3.804987 3.829681 2.188544 2.494849 9 C 1.509696 2.133242 2.137194 2.514385 2.714390 10 H 2.200097 2.515655 3.072734 2.861411 2.628314 11 C 2.977839 2.896381 2.933544 2.531996 3.217751 12 H 2.668191 2.407060 2.445628 2.821943 3.573562 13 H 4.051076 3.912842 3.951190 3.501561 4.101686 14 C 2.505238 3.219235 2.632443 3.527414 3.877715 15 H 3.486473 4.120549 3.703123 4.404174 4.582890 16 H 2.763003 3.542755 2.444071 3.814604 4.412333 6 7 8 9 10 6 H 0.000000 7 C 2.128328 0.000000 8 H 2.505144 1.076862 0.000000 9 C 2.732702 3.892304 4.699726 0.000000 10 H 3.181550 4.272125 4.967480 1.076969 0.000000 11 C 3.217419 1.316679 2.064708 4.469096 4.965160 12 H 3.568759 2.101276 3.041318 4.162651 4.753574 13 H 4.103111 2.085889 2.393353 5.541502 6.013986 14 C 3.428625 4.869714 5.667902 1.315940 2.072726 15 H 4.238495 5.821509 6.558796 2.091569 2.416255 16 H 3.609472 4.970102 5.801970 2.092462 3.042369 11 12 13 14 15 11 C 0.000000 12 H 1.072713 0.000000 13 H 1.073364 1.819570 0.000000 14 C 5.385343 4.997983 6.445350 0.000000 15 H 6.411005 6.042861 7.476102 1.073315 0.000000 16 H 5.335410 4.880941 6.348922 1.074644 1.824632 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 0.403788 -0.357776 0.283046 2 1 0 0.083992 -0.788071 1.227275 3 1 0 0.330077 -1.127537 -0.476356 4 6 0 -0.531293 0.816728 -0.076899 5 1 0 -0.419356 1.600860 0.668497 6 1 0 -0.205336 1.242290 -1.022022 7 6 0 -1.998250 0.461321 -0.182184 8 1 0 -2.638643 1.291319 -0.428419 9 6 0 1.833910 0.110918 0.402455 10 1 0 2.029062 0.807083 1.200661 11 6 0 -2.537201 -0.726626 -0.003415 12 1 0 -1.959486 -1.595799 0.244568 13 1 0 -3.595335 -0.877965 -0.101184 14 6 0 2.813360 -0.257772 -0.395319 15 1 0 3.812271 0.116419 -0.276307 16 1 0 2.656873 -0.949367 -1.202825 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5494196 1.5420208 1.4520290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3690772388 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) = -231.690969137 A.U. after 9 cycles Convg = 0.9337D-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 0.000062739 -0.000036731 -0.000013782 2 1 -0.000014681 -0.000004471 -0.000074474 3 1 -0.000004167 0.000004249 0.000022765 4 6 -0.000179757 0.000078949 0.000083927 5 1 0.000023591 -0.000024054 -0.000038120 6 1 0.000011440 0.000008443 0.000017935 7 6 0.000041801 0.000197162 -0.000505943 8 1 -0.000151149 -0.000075955 0.000108874 9 6 -0.000029079 0.000081124 -0.000099740 10 1 -0.000008390 -0.000032072 0.000032386 11 6 0.000111896 -0.000054601 0.000301394 12 1 0.000034015 -0.000038154 0.000036039 13 1 0.000063577 -0.000054398 -0.000043702 14 6 0.000050514 -0.000276710 0.000260564 15 1 -0.000005877 0.000166463 -0.000024021 16 1 -0.000006474 0.000060754 -0.000064101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505943 RMS 0.000122427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000360370 RMS 0.000066136 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 21 23 24 Trust test= 5.15D-01 RLast= 3.93D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00190 0.00234 0.00325 0.02227 0.02403 Eigenvalues --- 0.03181 0.03582 0.03792 0.04285 0.04595 Eigenvalues --- 0.04910 0.05229 0.05381 0.08979 0.09530 Eigenvalues --- 0.12535 0.13304 0.14299 0.15904 0.15964 Eigenvalues --- 0.15994 0.16065 0.16759 0.19942 0.21890 Eigenvalues --- 0.21997 0.22625 0.28262 0.28520 0.29825 Eigenvalues --- 0.36531 0.36745 0.37117 0.37201 0.37225 Eigenvalues --- 0.37228 0.37231 0.37233 0.37237 0.37496 Eigenvalues --- 0.62758 0.709341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.67808271D-07. Quartic linear search produced a step of -0.32631. Iteration 1 RMS(Cart)= 0.00112517 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05189 0.00006 -0.00001 0.00014 0.00013 2.05202 R2 2.04812 0.00001 0.00004 -0.00002 0.00002 2.04814 R3 2.91741 -0.00004 0.00020 -0.00029 -0.00009 2.91731 R4 2.85291 0.00007 0.00014 0.00005 0.00019 2.85310 R5 2.05538 0.00003 0.00007 0.00003 0.00009 2.05548 R6 2.05330 0.00001 0.00009 -0.00007 0.00002 2.05332 R7 2.85927 0.00004 -0.00012 0.00023 0.00011 2.85938 R8 2.03497 -0.00002 -0.00009 0.00003 -0.00006 2.03492 R9 2.48816 -0.00036 -0.00036 -0.00007 -0.00043 2.48773 R10 2.03518 -0.00002 -0.00003 -0.00003 -0.00006 2.03512 R11 2.48677 0.00014 0.00006 0.00010 0.00016 2.48692 R12 2.02713 -0.00004 -0.00003 -0.00008 -0.00011 2.02702 R13 2.02836 0.00003 0.00007 0.00002 0.00009 2.02845 R14 2.02827 0.00005 0.00004 0.00006 0.00010 2.02837 R15 2.03078 -0.00003 0.00001 -0.00007 -0.00006 2.03072 A1 1.88370 0.00001 0.00011 -0.00010 0.00000 1.88370 A2 1.90270 -0.00004 0.00009 -0.00023 -0.00013 1.90257 A3 1.91054 0.00003 0.00028 -0.00004 0.00024 1.91078 A4 1.91322 0.00000 -0.00015 0.00007 -0.00008 1.91314 A5 1.91808 -0.00004 -0.00023 -0.00009 -0.00032 1.91776 A6 1.93480 0.00004 -0.00009 0.00038 0.00028 1.93508 A7 1.90324 0.00002 -0.00014 0.00021 0.00007 1.90331 A8 1.89554 -0.00004 -0.00022 0.00010 -0.00011 1.89543 A9 2.00949 0.00006 0.00031 -0.00010 0.00021 2.00970 A10 1.85759 0.00001 -0.00024 0.00021 -0.00004 1.85755 A11 1.89316 -0.00006 0.00021 -0.00044 -0.00022 1.89294 A12 1.89898 0.00000 0.00002 0.00004 0.00006 1.89904 A13 1.99482 0.00007 0.00045 -0.00007 0.00038 1.99520 A14 2.21346 -0.00005 -0.00040 0.00010 -0.00030 2.21317 A15 2.07490 -0.00002 -0.00006 -0.00003 -0.00008 2.07482 A16 2.01635 -0.00001 0.00011 -0.00002 0.00009 2.01644 A17 2.17747 0.00005 0.00005 0.00004 0.00009 2.17756 A18 2.08927 -0.00004 -0.00015 -0.00004 -0.00019 2.08908 A19 2.14359 0.00000 -0.00012 0.00013 0.00001 2.14360 A20 2.11573 -0.00008 0.00007 -0.00053 -0.00046 2.11527 A21 2.02387 0.00008 0.00005 0.00040 0.00045 2.02432 A22 2.12681 0.00000 0.00019 -0.00025 -0.00006 2.12675 A23 2.12641 -0.00004 -0.00027 0.00005 -0.00022 2.12619 A24 2.02997 0.00004 0.00008 0.00020 0.00028 2.03025 D1 1.12381 0.00001 -0.00022 0.00059 0.00037 1.12418 D2 3.14131 0.00001 -0.00070 0.00101 0.00031 -3.14157 D3 -1.00819 0.00003 -0.00062 0.00107 0.00045 -1.00774 D4 -3.10097 0.00000 -0.00012 0.00038 0.00026 -3.10072 D5 -1.08346 -0.00001 -0.00060 0.00079 0.00019 -1.08327 D6 1.05022 0.00001 -0.00052 0.00086 0.00034 1.05055 D7 -0.98044 -0.00002 -0.00057 0.00056 -0.00001 -0.98046 D8 1.03706 -0.00003 -0.00105 0.00097 -0.00008 1.03699 D9 -3.11244 -0.00001 -0.00097 0.00103 0.00007 -3.11237 D10 -0.97335 0.00001 -0.00316 0.00438 0.00122 -0.97214 D11 2.18338 0.00001 -0.00388 0.00556 0.00168 2.18506 D12 -3.03927 0.00000 -0.00332 0.00458 0.00126 -3.03802 D13 0.11745 0.00000 -0.00404 0.00577 0.00172 0.11918 D14 1.12624 0.00000 -0.00292 0.00431 0.00138 1.12762 D15 -2.00022 0.00000 -0.00364 0.00549 0.00185 -1.99837 D16 3.13602 0.00007 0.00440 -0.00073 0.00366 3.13968 D17 -0.00327 -0.00004 0.00138 -0.00196 -0.00058 -0.00386 D18 0.99861 0.00005 0.00419 -0.00061 0.00359 1.00219 D19 -2.14068 -0.00007 0.00117 -0.00183 -0.00066 -2.14134 D20 -1.01534 0.00007 0.00435 -0.00064 0.00371 -1.01162 D21 2.12856 -0.00005 0.00133 -0.00186 -0.00053 2.12803 D22 -0.00109 0.00004 0.00155 0.00071 0.00226 0.00117 D23 -3.14135 0.00002 0.00111 -0.00025 0.00086 -3.14050 D24 -3.14029 -0.00008 -0.00159 -0.00056 -0.00215 3.14075 D25 0.00264 -0.00010 -0.00203 -0.00153 -0.00356 -0.00092 D26 3.12562 0.00014 0.00280 -0.00027 0.00253 3.12815 D27 -0.01466 -0.00007 -0.00047 -0.00102 -0.00150 -0.01616 D28 -0.00025 0.00014 0.00205 0.00096 0.00301 0.00276 D29 -3.14053 -0.00006 -0.00122 0.00021 -0.00102 -3.14154 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003878 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-1.407915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088952 1.101972 0.367018 2 1 0 -2.104013 1.735482 -0.514789 3 1 0 -3.108332 0.997123 0.719946 4 6 0 -1.529041 -0.283934 -0.018997 5 1 0 -0.493222 -0.173739 -0.332128 6 1 0 -1.516938 -0.912028 0.867563 7 6 0 -2.287011 -1.001224 -1.114674 8 1 0 -1.884090 -1.965431 -1.374531 9 6 0 -1.239420 1.746715 1.435701 10 1 0 -0.230371 1.985830 1.145120 11 6 0 -3.354661 -0.566067 -1.750127 12 1 0 -3.808577 0.383223 -1.541813 13 1 0 -3.823436 -1.153439 -2.516582 14 6 0 -1.643995 2.006456 2.660760 15 1 0 -0.995346 2.456201 3.388157 16 1 0 -2.642964 1.782084 2.987111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085884 0.000000 3 H 1.083829 1.754537 0.000000 4 C 1.543776 2.157416 2.163632 0.000000 5 H 2.159306 2.504623 3.052307 1.087711 0.000000 6 H 2.152659 3.043824 2.489816 1.086571 1.741357 7 C 2.580324 2.807652 2.834393 1.513120 2.124804 8 H 3.533259 3.805821 3.829141 2.188826 2.496252 9 C 1.509795 2.133555 2.137060 2.514669 2.714806 10 H 2.200221 2.515652 3.072616 2.862436 2.629656 11 C 2.977696 2.896085 2.933513 2.531659 3.217526 12 H 2.667835 2.406018 2.445970 2.821409 3.572831 13 H 4.050983 3.912730 3.951127 3.501174 4.101460 14 C 2.505460 3.220117 2.632450 3.527067 3.877488 15 H 3.486716 4.120869 3.703102 4.404755 4.583583 16 H 2.763036 3.543436 2.443925 3.813914 4.411800 6 7 8 9 10 6 H 0.000000 7 C 2.128433 0.000000 8 H 2.504284 1.076831 0.000000 9 C 2.732894 3.892689 4.700322 0.000000 10 H 3.182746 4.273047 4.969495 1.076937 0.000000 11 C 3.217020 1.316449 2.064430 4.469083 4.965463 12 H 3.568526 2.101025 3.041021 4.162363 4.753053 13 H 4.102517 2.085454 2.392629 5.541532 6.014415 14 C 3.427718 4.869652 5.667195 1.316023 2.072661 15 H 4.239154 5.822171 6.559260 2.091657 2.416123 16 H 3.608138 4.969723 5.800317 2.092381 3.042211 11 12 13 14 15 11 C 0.000000 12 H 1.072653 0.000000 13 H 1.073410 1.819815 0.000000 14 C 5.385181 4.998192 6.445136 0.000000 15 H 6.411118 6.042856 7.476198 1.073370 0.000000 16 H 5.334955 4.881252 6.348342 1.074610 1.824806 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 0.403748 -0.358030 0.283171 2 1 0 0.083609 -0.788861 1.227120 3 1 0 0.330163 -1.127350 -0.476710 4 6 0 -0.531310 0.816574 -0.076297 5 1 0 -0.419411 1.600500 0.669393 6 1 0 -0.205234 1.242463 -1.021247 7 6 0 -1.998404 0.461521 -0.181665 8 1 0 -2.638499 1.290766 -0.431057 9 6 0 1.834090 0.110251 0.402820 10 1 0 2.029766 0.804986 1.202099 11 6 0 -2.537097 -0.726433 -0.003859 12 1 0 -1.959517 -1.595318 0.245191 13 1 0 -3.595249 -0.877478 -0.102394 14 6 0 2.813195 -0.256788 -0.396276 15 1 0 3.812710 0.115362 -0.275461 16 1 0 2.656337 -0.947643 -1.204299 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497719 1.5419313 1.4521165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3693129075 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) = -231.690970549 A.U. after 8 cycles Convg = 0.7642D-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 0.000016818 -0.000014360 -0.000009408 2 1 -0.000001814 0.000005244 0.000000552 3 1 -0.000010436 -0.000003327 -0.000003720 4 6 -0.000005113 0.000032379 0.000025619 5 1 0.000010144 -0.000006213 0.000001588 6 1 0.000004437 -0.000003466 -0.000008090 7 6 -0.000023745 0.000013382 -0.000004378 8 1 0.000000214 -0.000002769 0.000009709 9 6 0.000007191 -0.000010538 -0.000034702 10 1 0.000003417 -0.000006498 0.000001675 11 6 0.000017905 0.000012829 -0.000030279 12 1 -0.000004490 -0.000012716 0.000015436 13 1 -0.000005974 -0.000010128 0.000005112 14 6 -0.000011093 0.000010537 0.000034523 15 1 0.000001184 0.000003531 -0.000001854 16 1 0.000001355 -0.000007890 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034702 RMS 0.000013307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032602 RMS 0.000008512 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 21 23 24 25 Trust test= 1.00D+00 RLast= 9.97D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00190 0.00237 0.00325 0.02222 0.02418 Eigenvalues --- 0.03128 0.03591 0.03833 0.04306 0.04824 Eigenvalues --- 0.04948 0.05244 0.05371 0.08982 0.09500 Eigenvalues --- 0.12556 0.13320 0.14381 0.15919 0.15969 Eigenvalues --- 0.16001 0.16064 0.16738 0.19969 0.21941 Eigenvalues --- 0.21987 0.22809 0.28133 0.28515 0.29806 Eigenvalues --- 0.36498 0.36730 0.37109 0.37196 0.37224 Eigenvalues --- 0.37228 0.37231 0.37232 0.37240 0.37496 Eigenvalues --- 0.62716 0.710881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97592802D-08. Quartic linear search produced a step of 0.00262. Iteration 1 RMS(Cart)= 0.00059840 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R2 2.04814 0.00001 0.00000 0.00003 0.00003 2.04817 R3 2.91731 -0.00003 0.00000 -0.00010 -0.00010 2.91722 R4 2.85310 0.00000 0.00000 -0.00002 -0.00002 2.85308 R5 2.05548 0.00001 0.00000 0.00003 0.00003 2.05550 R6 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 R7 2.85938 0.00001 0.00000 0.00003 0.00003 2.85942 R8 2.03492 0.00000 0.00000 0.00001 0.00001 2.03492 R9 2.48773 0.00000 0.00000 -0.00001 -0.00001 2.48771 R10 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R11 2.48692 0.00003 0.00000 0.00005 0.00005 2.48697 R12 2.02702 -0.00001 0.00000 -0.00001 -0.00001 2.02701 R13 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 R14 2.02837 0.00000 0.00000 0.00000 0.00000 2.02838 R15 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 A1 1.88370 0.00000 0.00000 -0.00002 -0.00002 1.88368 A2 1.90257 0.00001 0.00000 0.00007 0.00007 1.90264 A3 1.91078 0.00000 0.00000 0.00002 0.00002 1.91080 A4 1.91314 0.00000 0.00000 -0.00003 -0.00003 1.91311 A5 1.91776 0.00001 0.00000 0.00003 0.00003 1.91779 A6 1.93508 -0.00002 0.00000 -0.00007 -0.00007 1.93502 A7 1.90331 0.00000 0.00000 0.00006 0.00006 1.90337 A8 1.89543 0.00001 0.00000 0.00004 0.00004 1.89547 A9 2.00970 0.00000 0.00000 0.00003 0.00003 2.00974 A10 1.85755 0.00000 0.00000 -0.00007 -0.00007 1.85748 A11 1.89294 0.00000 0.00000 0.00003 0.00003 1.89297 A12 1.89904 -0.00001 0.00000 -0.00010 -0.00010 1.89894 A13 1.99520 -0.00002 0.00000 -0.00010 -0.00009 1.99510 A14 2.21317 0.00002 0.00000 0.00012 0.00012 2.21329 A15 2.07482 -0.00001 0.00000 -0.00003 -0.00003 2.07480 A16 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A17 2.17756 0.00000 0.00000 0.00002 0.00002 2.17758 A18 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08906 A19 2.14360 0.00000 0.00000 -0.00004 -0.00004 2.14356 A20 2.11527 0.00000 0.00000 0.00000 0.00000 2.11527 A21 2.02432 0.00001 0.00000 0.00004 0.00004 2.02436 A22 2.12675 0.00000 0.00000 0.00001 0.00001 2.12676 A23 2.12619 0.00000 0.00000 -0.00003 -0.00003 2.12615 A24 2.03025 0.00000 0.00000 0.00003 0.00003 2.03027 D1 1.12418 0.00000 0.00000 -0.00066 -0.00066 1.12352 D2 -3.14157 0.00000 0.00000 -0.00069 -0.00069 3.14093 D3 -1.00774 0.00000 0.00000 -0.00077 -0.00076 -1.00850 D4 -3.10072 0.00000 0.00000 -0.00067 -0.00067 -3.10138 D5 -1.08327 0.00000 0.00000 -0.00070 -0.00070 -1.08397 D6 1.05055 0.00000 0.00000 -0.00077 -0.00077 1.04978 D7 -0.98046 0.00000 0.00000 -0.00069 -0.00069 -0.98114 D8 1.03699 0.00000 0.00000 -0.00072 -0.00072 1.03627 D9 -3.11237 0.00000 0.00000 -0.00079 -0.00079 -3.11316 D10 -0.97214 0.00000 0.00000 -0.00011 -0.00011 -0.97224 D11 2.18506 0.00000 0.00000 -0.00004 -0.00004 2.18502 D12 -3.03802 0.00000 0.00000 -0.00012 -0.00011 -3.03813 D13 0.11918 0.00000 0.00000 -0.00005 -0.00004 0.11914 D14 1.12762 0.00000 0.00000 -0.00006 -0.00005 1.12757 D15 -1.99837 0.00000 0.00000 0.00001 0.00002 -1.99835 D16 3.13968 0.00000 0.00001 -0.00006 -0.00005 3.13963 D17 -0.00386 0.00000 0.00000 -0.00016 -0.00016 -0.00401 D18 1.00219 0.00000 0.00001 -0.00018 -0.00017 1.00202 D19 -2.14134 -0.00001 0.00000 -0.00028 -0.00028 -2.14162 D20 -1.01162 0.00001 0.00001 -0.00006 -0.00005 -1.01167 D21 2.12803 0.00000 0.00000 -0.00015 -0.00016 2.12787 D22 0.00117 -0.00001 0.00001 -0.00035 -0.00035 0.00083 D23 -3.14050 0.00001 0.00000 0.00026 0.00026 -3.14024 D24 3.14075 -0.00002 -0.00001 -0.00045 -0.00046 3.14029 D25 -0.00092 0.00001 -0.00001 0.00016 0.00015 -0.00077 D26 3.12815 0.00000 0.00001 0.00008 0.00009 3.12823 D27 -0.01616 0.00001 0.00000 0.00011 0.00010 -0.01605 D28 0.00276 0.00000 0.00001 0.00015 0.00016 0.00292 D29 -3.14154 0.00001 0.00000 0.00018 0.00017 -3.14137 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.488910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5438 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0727 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0093 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4797 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.615 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8793 -DE/DX = 0.0 ! ! A6 A(4,1,9) 110.8721 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0517 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.1475 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.43 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.4574 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.807 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.3163 -DE/DX = 0.0 ! ! A14 A(4,7,11) 126.8051 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.8786 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5335 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7649 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6957 -DE/DX = 0.0 ! ! A19 A(7,11,12) 122.8192 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.196 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9849 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8538 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8215 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3245 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.4106 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0016 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.7392 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.6579 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.067 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 60.1922 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -56.176 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 59.415 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -178.3258 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -55.6992 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 125.1947 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -174.0655 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 6.8284 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.608 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -114.4981 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 179.8903 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -0.2209 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.4213 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -122.6898 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.9618 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 121.9271 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.0672 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.9371 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9516 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.0528 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 179.2295 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -0.9257 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.1581 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088952 1.101972 0.367018 2 1 0 -2.104013 1.735482 -0.514789 3 1 0 -3.108332 0.997123 0.719946 4 6 0 -1.529041 -0.283934 -0.018997 5 1 0 -0.493222 -0.173739 -0.332128 6 1 0 -1.516938 -0.912028 0.867563 7 6 0 -2.287011 -1.001224 -1.114674 8 1 0 -1.884090 -1.965431 -1.374531 9 6 0 -1.239420 1.746715 1.435701 10 1 0 -0.230371 1.985830 1.145120 11 6 0 -3.354661 -0.566067 -1.750127 12 1 0 -3.808577 0.383223 -1.541813 13 1 0 -3.823436 -1.153439 -2.516582 14 6 0 -1.643995 2.006456 2.660760 15 1 0 -0.995346 2.456201 3.388157 16 1 0 -2.642964 1.782084 2.987111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085884 0.000000 3 H 1.083829 1.754537 0.000000 4 C 1.543776 2.157416 2.163632 0.000000 5 H 2.159306 2.504623 3.052307 1.087711 0.000000 6 H 2.152659 3.043824 2.489816 1.086571 1.741357 7 C 2.580324 2.807652 2.834393 1.513120 2.124804 8 H 3.533259 3.805821 3.829141 2.188826 2.496252 9 C 1.509795 2.133555 2.137060 2.514669 2.714806 10 H 2.200221 2.515652 3.072616 2.862436 2.629656 11 C 2.977696 2.896085 2.933513 2.531659 3.217526 12 H 2.667835 2.406018 2.445970 2.821409 3.572831 13 H 4.050983 3.912730 3.951127 3.501174 4.101460 14 C 2.505460 3.220117 2.632450 3.527067 3.877488 15 H 3.486716 4.120869 3.703102 4.404755 4.583583 16 H 2.763036 3.543436 2.443925 3.813914 4.411800 6 7 8 9 10 6 H 0.000000 7 C 2.128433 0.000000 8 H 2.504284 1.076831 0.000000 9 C 2.732894 3.892689 4.700322 0.000000 10 H 3.182746 4.273047 4.969495 1.076937 0.000000 11 C 3.217020 1.316449 2.064430 4.469083 4.965463 12 H 3.568526 2.101025 3.041021 4.162363 4.753053 13 H 4.102517 2.085454 2.392629 5.541532 6.014415 14 C 3.427718 4.869652 5.667195 1.316023 2.072661 15 H 4.239154 5.822171 6.559260 2.091657 2.416123 16 H 3.608138 4.969723 5.800317 2.092381 3.042211 11 12 13 14 15 11 C 0.000000 12 H 1.072653 0.000000 13 H 1.073410 1.819815 0.000000 14 C 5.385181 4.998192 6.445136 0.000000 15 H 6.411118 6.042856 7.476198 1.073370 0.000000 16 H 5.334955 4.881252 6.348342 1.074610 1.824806 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 0.403748 -0.358030 0.283171 2 1 0 0.083609 -0.788861 1.227120 3 1 0 0.330163 -1.127350 -0.476710 4 6 0 -0.531310 0.816574 -0.076297 5 1 0 -0.419411 1.600500 0.669393 6 1 0 -0.205234 1.242463 -1.021247 7 6 0 -1.998404 0.461521 -0.181665 8 1 0 -2.638499 1.290766 -0.431057 9 6 0 1.834090 0.110251 0.402820 10 1 0 2.029766 0.804986 1.202099 11 6 0 -2.537097 -0.726433 -0.003859 12 1 0 -1.959517 -1.595318 0.245191 13 1 0 -3.595249 -0.877478 -0.102394 14 6 0 2.813195 -0.256788 -0.396276 15 1 0 3.812710 0.115362 -0.275461 16 1 0 2.656337 -0.947643 -1.204299 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497719 1.5419313 1.4521165 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05219 -0.97379 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50647 -0.50329 -0.48490 Alpha occ. eigenvalues -- -0.46505 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30170 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34891 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42079 0.51828 0.52920 Alpha virt. eigenvalues -- 0.60227 0.61153 0.87161 0.89737 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97534 0.99314 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29481 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39778 1.40969 1.43590 Alpha virt. eigenvalues -- 1.44923 1.49763 1.62179 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73417 1.76181 1.99738 2.08581 2.22870 Alpha virt. eigenvalues -- 2.62219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442558 0.385753 0.391870 0.243099 -0.044988 -0.043916 2 H 0.385753 0.505938 -0.024285 -0.049090 -0.001962 0.003378 3 H 0.391870 -0.024285 0.492983 -0.042655 0.003086 -0.002020 4 C 0.243099 -0.049090 -0.042655 5.454829 0.384061 0.381409 5 H -0.044988 -0.001962 0.003086 0.384061 0.515701 -0.027949 6 H -0.043916 0.003378 -0.002020 0.381409 -0.027949 0.503663 7 C -0.065701 0.000401 -0.000165 0.270206 -0.048997 -0.046836 8 H 0.002251 -0.000012 -0.000008 -0.041543 -0.000779 -0.000704 9 C 0.281987 -0.046799 -0.048444 -0.087208 -0.000282 0.000279 10 H -0.040220 -0.000627 0.002179 -0.000213 0.001522 0.000202 11 C -0.005006 0.000793 0.000924 -0.070872 0.001087 0.000890 12 H 0.000923 0.000508 0.000385 -0.002891 0.000055 0.000057 13 H 0.000053 -0.000017 -0.000016 0.002539 -0.000052 -0.000050 14 C -0.080887 0.001044 0.001750 0.000866 0.000221 0.000935 15 H 0.002644 -0.000061 0.000056 -0.000070 0.000000 -0.000011 16 H -0.001942 0.000060 0.002215 0.000070 0.000004 0.000070 7 8 9 10 11 12 1 C -0.065701 0.002251 0.281987 -0.040220 -0.005006 0.000923 2 H 0.000401 -0.000012 -0.046799 -0.000627 0.000793 0.000508 3 H -0.000165 -0.000008 -0.048444 0.002179 0.000924 0.000385 4 C 0.270206 -0.041543 -0.087208 -0.000213 -0.070872 -0.002891 5 H -0.048997 -0.000779 -0.000282 0.001522 0.001087 0.000055 6 H -0.046836 -0.000704 0.000279 0.000202 0.000890 0.000057 7 C 5.243239 0.403693 0.003910 -0.000039 0.546093 -0.051090 8 H 0.403693 0.461638 -0.000037 0.000000 -0.044308 0.002226 9 C 0.003910 -0.000037 5.262770 0.398015 -0.000019 0.000034 10 H -0.000039 0.000000 0.398015 0.459686 0.000000 0.000000 11 C 0.546093 -0.044308 -0.000019 0.000000 5.208920 0.398957 12 H -0.051090 0.002226 0.000034 0.000000 0.398957 0.464369 13 H -0.051176 -0.002686 0.000000 0.000000 0.397237 -0.022207 14 C -0.000027 0.000000 0.545340 -0.041043 0.000000 -0.000001 15 H 0.000001 0.000000 -0.051234 -0.002105 0.000000 0.000000 16 H -0.000002 0.000000 -0.054687 0.002308 0.000000 0.000000 13 14 15 16 1 C 0.000053 -0.080887 0.002644 -0.001942 2 H -0.000017 0.001044 -0.000061 0.000060 3 H -0.000016 0.001750 0.000056 0.002215 4 C 0.002539 0.000866 -0.000070 0.000070 5 H -0.000052 0.000221 0.000000 0.000004 6 H -0.000050 0.000935 -0.000011 0.000070 7 C -0.051176 -0.000027 0.000001 -0.000002 8 H -0.002686 0.000000 0.000000 0.000000 9 C 0.000000 0.545340 -0.051234 -0.054687 10 H 0.000000 -0.041043 -0.002105 0.002308 11 C 0.397237 0.000000 0.000000 0.000000 12 H -0.022207 -0.000001 0.000000 0.000000 13 H 0.465282 0.000000 0.000000 0.000000 14 C 0.000000 5.195999 0.395946 0.399759 15 H 0.000000 0.395946 0.466401 -0.021593 16 H 0.000000 0.399759 -0.021593 0.468385 Mulliken atomic charges: 1 1 C -0.468477 2 H 0.224980 3 H 0.222143 4 C -0.442537 5 H 0.219272 6 H 0.230600 7 C -0.203510 8 H 0.220269 9 C -0.203624 10 H 0.220334 11 C -0.434696 12 H 0.208675 13 H 0.211094 14 C -0.419903 15 H 0.210027 16 H 0.205353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021355 2 H 0.000000 3 H 0.000000 4 C 0.007335 5 H 0.000000 6 H 0.000000 7 C 0.016759 8 H 0.000000 9 C 0.016710 10 H 0.000000 11 C -0.014927 12 H 0.000000 13 H 0.000000 14 C -0.004523 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= 0.2908 Z= 0.0439 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4129 YY= -38.1424 ZZ= -40.2038 XY= 0.2797 XZ= 0.0027 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5068 YY= 0.7773 ZZ= -1.2841 XY= 0.2797 XZ= 0.0027 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5970 YYY= 0.0918 ZZZ= 0.7309 XYY= -4.5107 XXY= 2.5076 XXZ= -3.7510 XZZ= 4.2730 YZZ= 0.6309 YYZ= -0.0356 XYZ= 5.0309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0138 YYYY= -142.4368 ZZZZ= -81.5329 XXXY= 13.2805 XXXZ= -0.6563 YYYX= 0.3534 YYYZ= 1.4681 ZZZX= -1.0833 ZZZY= 1.8026 XXYY= -182.6188 XXZZ= -185.1242 YYZZ= -35.7193 XXYZ= 5.6806 YYXZ= -0.7721 ZZXY= -1.9122 N-N= 2.153693129075D+02 E-N=-9.689060787434D+02 KE= 2.312797803087D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Dec-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.0889524989,1.1019721 086,0.3670179676|H,-2.1040128701,1.7354819963,-0.5147886259|H,-3.10833 17915,0.997122638,0.7199458231|C,-1.5290411604,-0.2839340402,-0.018997 2365|H,-0.4932217477,-0.173739016,-0.3321280149|H,-1.5169379961,-0.912 0282023,0.8675625493|C,-2.2870113338,-1.001224339,-1.1146736108|H,-1.8 840897303,-1.9654306425,-1.3745306591|C,-1.239419924,1.7467146164,1.43 57010585|H,-0.2303713706,1.9858302177,1.1451198185|C,-3.3546608233,-0. 5660665795,-1.7501273418|H,-3.8085769384,0.3832230141,-1.5418130713|H, -3.8234357488,-1.1534392336,-2.5165821716|C,-1.6439952732,2.0064560021 ,2.6607601429|H,-0.9953464761,2.4562011793,3.3881569959|H,-2.642963906 8,1.7820838806,2.987110896||Version=IA32W-G03RevE.01|State=1-A|HF=-231 .6909705|RMSD=7.642e-009|RMSF=1.331e-005|Thermal=0.|Dipole=0.1011279,- 0.0566014,-0.009027|PG=C01 [X(C6H10)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:36:20 2010.