Entering Link 1 = C:\G03W\l1.exe PID= 3460. 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 16-Feb-2009 ****************************************** %chk=anti_15hexadieneinput.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47122 A2 120. A3 107.13458 A4 32.11052 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 152.11052 A13 87.88948 A14 120. D1 -90. D2 30.6927 D3 99.39062 D4 30. D5 150. D6 180. D7 -60. D8 90. D9 180. D10 0. D11 0.00304 D12 180. D13 180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 90.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,6,16) -150.0 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 150.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 90.0 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 150.0 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -30.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 30.0 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -150.0 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) -179.9984 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0016 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.090773 -1.173638 2.279200 5 6 0 2.061787 -1.223844 -0.739200 6 6 0 0.725963 -1.257405 -0.513333 7 1 0 0.504403 0.873651 -0.356667 8 1 0 -1.008806 0.000000 -0.356667 9 1 0 -0.504403 0.873651 1.896667 10 1 0 -0.504403 -0.873651 1.896667 11 1 0 1.956329 0.926647 2.231667 12 1 0 3.099579 -1.173638 2.635867 13 1 0 1.586370 -2.100285 2.100867 14 1 0 2.566185 -2.097488 -1.095892 15 1 0 2.612085 -0.323695 -0.560867 16 1 0 0.175664 -2.157554 -0.691667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.308098 2.509019 1.355200 0.000000 5 C 2.509019 3.308098 3.109335 3.018957 0.000000 6 C 1.540000 2.514809 2.948875 3.109335 1.355200 7 H 1.070000 2.148263 2.732978 3.695370 2.640315 8 H 1.070000 2.148263 3.444314 4.234691 3.327561 9 H 2.148263 1.070000 2.148263 3.327561 4.234691 10 H 2.148263 1.070000 2.148263 2.640315 3.695370 11 H 3.109057 2.272510 1.070000 2.105120 3.669030 12 H 4.234691 3.490808 2.105120 1.070000 3.531375 13 H 3.367701 2.691159 2.105120 1.070000 3.010008 14 H 3.490808 4.234700 3.944445 3.531396 1.070000 15 H 2.691159 3.367701 2.878331 3.010008 1.070000 16 H 2.272510 3.109057 3.717379 3.669030 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.148263 1.747303 0.000000 9 H 3.444314 2.468846 2.468846 0.000000 10 H 2.732978 3.024610 2.468846 1.747303 0.000000 11 H 3.717379 2.968226 4.043534 2.483995 3.067328 12 H 3.944430 4.458877 5.216465 4.210284 3.691218 13 H 2.878331 4.006797 4.145553 3.641061 2.432624 14 H 2.105120 3.691215 4.210281 5.216472 4.458889 15 H 2.105120 2.432624 3.641061 4.145553 4.006797 16 H 1.070000 3.067328 2.483995 4.043534 2.968226 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 4.537616 3.881241 3.343547 0.000000 15 H 3.129155 3.343525 3.360534 1.853294 0.000000 16 H 4.607487 4.537604 3.129155 2.425200 3.052261 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 -0.746866 1.216596 -0.187317 2 6 0 0.746871 1.216594 0.187316 3 6 0 1.421385 -0.040812 -0.391960 4 6 0 1.470912 -1.180889 0.339025 5 6 0 -1.470915 -1.180885 -0.339023 6 6 0 -1.421384 -0.040807 0.391961 7 1 0 -0.847408 1.216596 -1.252583 8 1 0 -1.215522 2.090248 0.215167 9 1 0 1.215530 2.090244 -0.215169 10 1 0 0.847413 1.216594 1.252582 11 1 0 1.850936 -0.014316 -1.371595 12 1 0 1.939568 -2.054541 -0.063459 13 1 0 1.041361 -1.207386 1.318660 14 1 0 -1.939597 -2.054527 0.063451 15 1 0 -1.041364 -1.207384 -1.318658 16 1 0 -1.850935 -0.014308 1.371595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898521 3.3085362 2.2246070 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 225.5996198452 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) = -231.674689299 A.U. after 11 cycles Convg = 0.5737D-08 -V/T = 2.0022 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 -- -11.16765 -11.16750 -11.16335 -11.16316 -11.15547 Alpha occ. eigenvalues -- -11.15503 -1.09427 -1.02576 -0.97007 -0.85750 Alpha occ. eigenvalues -- -0.75559 -0.75167 -0.65456 -0.62980 -0.60110 Alpha occ. eigenvalues -- -0.56304 -0.55599 -0.52301 -0.51311 -0.47106 Alpha occ. eigenvalues -- -0.45909 -0.35992 -0.32762 Alpha virt. eigenvalues -- 0.17915 0.18716 0.29640 0.29913 0.31033 Alpha virt. eigenvalues -- 0.32740 0.33099 0.36461 0.37055 0.37836 Alpha virt. eigenvalues -- 0.38290 0.38621 0.45257 0.48913 0.51353 Alpha virt. eigenvalues -- 0.56544 0.58256 0.87615 0.88745 0.93350 Alpha virt. eigenvalues -- 0.94159 0.97287 1.02436 1.03109 1.05095 Alpha virt. eigenvalues -- 1.05601 1.08504 1.10791 1.13542 1.17963 Alpha virt. eigenvalues -- 1.19089 1.22055 1.31124 1.32114 1.35480 Alpha virt. eigenvalues -- 1.35689 1.38007 1.40111 1.40113 1.45398 Alpha virt. eigenvalues -- 1.46513 1.50737 1.57049 1.62959 1.70485 Alpha virt. eigenvalues -- 1.75965 1.88239 1.96508 2.12982 2.35203 Alpha virt. eigenvalues -- 2.54682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455741 0.223446 -0.097727 0.000733 -0.089343 0.292016 2 C 0.223446 5.455741 0.292017 -0.089343 0.000733 -0.097727 3 C -0.097727 0.292017 5.317022 0.532239 -0.007330 -0.014694 4 C 0.000733 -0.089343 0.532239 5.209720 -0.009910 -0.007330 5 C -0.089343 0.000733 -0.007330 -0.009910 5.209720 0.532239 6 C 0.292016 -0.097727 -0.014694 -0.007330 0.532239 5.317022 7 H 0.394810 -0.044681 -0.001631 0.000285 -0.000285 -0.045140 8 H 0.387308 -0.042140 0.004157 -0.000077 0.002621 -0.042477 9 H -0.042140 0.387308 -0.042477 0.002621 -0.000077 0.004157 10 H -0.044681 0.394810 -0.045140 -0.000285 0.000285 -0.001631 11 H 0.000969 -0.031309 0.401224 -0.040454 -0.000020 0.000122 12 H -0.000061 0.002558 -0.051195 0.393388 0.000428 0.000077 13 H -0.000008 -0.002118 -0.052416 0.399236 0.000564 0.001036 14 H 0.002558 -0.000061 0.000077 0.000428 0.393388 -0.051195 15 H -0.002118 -0.000008 0.001036 0.000564 0.399236 -0.052416 16 H -0.031309 0.000969 0.000122 -0.000020 -0.040454 0.401224 7 8 9 10 11 12 1 C 0.394810 0.387308 -0.042140 -0.044681 0.000969 -0.000061 2 C -0.044681 -0.042140 0.387308 0.394810 -0.031309 0.002558 3 C -0.001631 0.004157 -0.042477 -0.045140 0.401224 -0.051195 4 C 0.000285 -0.000077 0.002621 -0.000285 -0.040454 0.393388 5 C -0.000285 0.002621 -0.000077 0.000285 -0.000020 0.000428 6 C -0.045140 -0.042477 0.004157 -0.001631 0.000122 0.000077 7 H 0.488200 -0.022128 -0.001311 0.003006 0.000543 0.000001 8 H -0.022128 0.497594 -0.001473 -0.001311 -0.000033 0.000001 9 H -0.001311 -0.001473 0.497594 -0.022128 -0.001328 -0.000054 10 H 0.003006 -0.001311 -0.022128 0.488200 0.001653 0.000048 11 H 0.000543 -0.000033 -0.001328 0.001653 0.450960 -0.001362 12 H 0.000001 0.000001 -0.000054 0.000048 -0.001362 0.469276 13 H 0.000022 0.000000 0.000051 0.001706 0.001994 -0.019022 14 H 0.000048 -0.000054 0.000001 0.000001 0.000000 -0.000005 15 H 0.001706 0.000051 0.000000 0.000022 0.000096 0.000049 16 H 0.001653 -0.001328 -0.000033 0.000543 0.000002 0.000000 13 14 15 16 1 C -0.000008 0.002558 -0.002118 -0.031309 2 C -0.002118 -0.000061 -0.000008 0.000969 3 C -0.052416 0.000077 0.001036 0.000122 4 C 0.399236 0.000428 0.000564 -0.000020 5 C 0.000564 0.393388 0.399236 -0.040454 6 C 0.001036 -0.051195 -0.052416 0.401224 7 H 0.000022 0.000048 0.001706 0.001653 8 H 0.000000 -0.000054 0.000051 -0.001328 9 H 0.000051 0.000001 0.000000 -0.000033 10 H 0.001706 0.000001 0.000022 0.000543 11 H 0.001994 0.000000 0.000096 0.000002 12 H -0.019022 -0.000005 0.000049 0.000000 13 H 0.458472 0.000049 0.000073 0.000096 14 H 0.000049 0.469276 -0.019022 -0.001362 15 H 0.000073 -0.019022 0.458472 0.001994 16 H 0.000096 -0.001362 0.001994 0.450960 Mulliken atomic charges: 1 1 C -0.450194 2 C -0.450194 3 C -0.235285 4 C -0.391795 5 C -0.391795 6 C -0.235285 7 H 0.224904 8 H 0.219291 9 H 0.219290 10 H 0.224904 11 H 0.216941 12 H 0.205872 13 H 0.210267 14 H 0.205872 15 H 0.210266 16 H 0.216941 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006000 2 C -0.006000 3 C -0.018344 4 C 0.024344 5 C 0.024343 6 C -0.018343 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 620.5498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2238 Z= 0.0000 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4799 YY= -37.0890 ZZ= -36.8624 XY= 0.0000 XZ= -2.3169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6694 YY= 1.7214 ZZ= 1.9480 XY= 0.0000 XZ= -2.3169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.6812 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7668 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0732 YYZ= 0.0000 XYZ= 0.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1388 YYYY= -308.9979 ZZZZ= -93.2430 XXXY= 0.0006 XXXZ= -17.6535 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -4.3790 ZZZY= 0.0000 XXYY= -115.9655 XXZZ= -85.9176 YYZZ= -69.9146 XXYZ= 0.0001 YYXZ= -3.1081 ZZXY= 0.0000 N-N= 2.255996198452D+02 E-N=-9.895337044827D+02 KE= 2.311557346918D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008716464 -0.028719105 -0.004252209 2 6 0.029229411 0.006811070 0.004252903 3 6 0.001450293 -0.052026429 0.014537989 4 6 -0.021502164 0.051941521 -0.001240424 5 6 -0.055734077 -0.007348728 0.001238323 6 6 0.045781420 0.024757088 -0.014537581 7 1 0.003063740 0.007354191 -0.004141791 8 1 -0.009876246 0.002723349 -0.004314739 9 1 -0.007296694 0.007191394 0.004314736 10 1 -0.004837089 -0.006330406 0.004141773 11 1 -0.001240422 0.004400499 -0.001743251 12 1 0.002708895 -0.005188611 -0.000012079 13 1 0.003926045 -0.002575504 0.002324273 14 1 0.005848150 0.000247900 0.000013363 15 1 0.004193494 -0.002112352 -0.002324088 16 1 -0.004431223 -0.001125878 0.001742804 ------------------------------------------------------------------- Cartesian Forces: Max 0.055734077 RMS 0.017429268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045088605 RMS 0.012987151 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.06943825D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.22611965 RMS(Int)= 0.00651497 Iteration 2 RMS(Cart)= 0.01305260 RMS(Int)= 0.00061224 Iteration 3 RMS(Cart)= 0.00006580 RMS(Int)= 0.00061108 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02658 0.00000 0.04950 0.04950 2.95968 R2 2.91018 -0.00920 0.00000 -0.01713 -0.01713 2.89305 R3 2.02201 0.00883 0.00000 0.01298 0.01298 2.03498 R4 2.02201 0.01075 0.00000 0.01580 0.01580 2.03781 R5 2.91018 -0.00920 0.00000 -0.01713 -0.01713 2.89305 R6 2.02201 0.01075 0.00000 0.01580 0.01580 2.03781 R7 2.02201 0.00883 0.00000 0.01298 0.01298 2.03498 R8 2.56096 -0.04509 0.00000 -0.04719 -0.04719 2.51377 R9 2.02201 0.00294 0.00000 0.00431 0.00431 2.02632 R10 2.02201 0.00255 0.00000 0.00375 0.00375 2.02575 R11 2.02201 -0.00001 0.00000 -0.00001 -0.00001 2.02200 R12 2.56096 -0.04509 0.00000 -0.04719 -0.04719 2.51377 R13 2.02201 0.00255 0.00000 0.00375 0.00375 2.02575 R14 2.02201 -0.00001 0.00000 -0.00001 -0.00001 2.02200 R15 2.02201 0.00294 0.00000 0.00431 0.00431 2.02632 A1 1.91063 0.03897 0.00000 0.09760 0.09709 2.00772 A2 1.91063 -0.00669 0.00000 0.00093 -0.00082 1.90981 A3 1.91063 -0.01347 0.00000 -0.04101 -0.04009 1.87055 A4 1.91063 -0.00939 0.00000 -0.00500 -0.00710 1.90353 A5 1.91063 -0.01330 0.00000 -0.03910 -0.03807 1.87257 A6 1.91063 0.00387 0.00000 -0.01342 -0.01411 1.89652 A7 1.91063 0.03897 0.00000 0.09760 0.09709 2.00772 A8 1.91063 -0.01347 0.00000 -0.04101 -0.04009 1.87055 A9 1.91063 -0.00669 0.00000 0.00093 -0.00082 1.90981 A10 1.91063 -0.01330 0.00000 -0.03910 -0.03807 1.87257 A11 1.91063 -0.00939 0.00000 -0.00500 -0.00710 1.90353 A12 1.91063 0.00387 0.00000 -0.01342 -0.01411 1.89652 A13 2.09440 0.01999 0.00000 0.04654 0.04647 2.14086 A14 2.09440 -0.01375 0.00000 -0.03463 -0.03470 2.05970 A15 2.09440 -0.00624 0.00000 -0.01191 -0.01197 2.08242 A16 2.09440 0.00351 0.00000 0.01063 0.01063 2.10502 A17 2.09440 0.00346 0.00000 0.01048 0.01048 2.10487 A18 2.09440 -0.00698 0.00000 -0.02110 -0.02110 2.07329 A19 2.09440 0.00351 0.00000 0.01063 0.01063 2.10502 A20 2.09440 0.00346 0.00000 0.01048 0.01048 2.10487 A21 2.09440 -0.00698 0.00000 -0.02110 -0.02110 2.07329 A22 2.09440 0.01999 0.00000 0.04654 0.04647 2.14086 A23 2.09440 -0.01375 0.00000 -0.03463 -0.03470 2.05970 A24 2.09440 -0.00624 0.00000 -0.01191 -0.01197 2.08242 D1 1.04720 0.00818 0.00000 0.07620 0.07742 1.12462 D2 3.14159 0.00751 0.00000 0.06296 0.06325 -3.07834 D3 -1.04720 -0.00010 0.00000 0.02199 0.02231 -1.02489 D4 -1.04720 -0.00010 0.00000 0.02199 0.02231 -1.02489 D5 1.04720 -0.00076 0.00000 0.00875 0.00814 1.05534 D6 3.14159 -0.00837 0.00000 -0.03223 -0.03281 3.10879 D7 3.14159 0.00751 0.00000 0.06296 0.06325 -3.07834 D8 -1.04720 0.00684 0.00000 0.04973 0.04908 -0.99811 D9 1.04720 -0.00076 0.00000 0.00875 0.00814 1.05534 D10 -1.57080 -0.00733 0.00000 -0.07475 -0.07519 -1.64599 D11 1.57080 -0.00544 0.00000 -0.05297 -0.05353 1.51727 D12 0.52360 0.00259 0.00000 -0.01690 -0.01673 0.50687 D13 -2.61799 0.00449 0.00000 0.00487 0.00493 -2.61306 D14 2.61799 -0.00656 0.00000 -0.06034 -0.05990 2.55810 D15 -0.52360 -0.00467 0.00000 -0.03857 -0.03824 -0.56184 D16 -1.57080 -0.00733 0.00000 -0.07475 -0.07519 -1.64599 D17 1.57080 -0.00544 0.00000 -0.05297 -0.05353 1.51727 D18 2.61799 -0.00656 0.00000 -0.06034 -0.05990 2.55809 D19 -0.52360 -0.00467 0.00000 -0.03857 -0.03824 -0.56184 D20 0.52360 0.00259 0.00000 -0.01690 -0.01673 0.50687 D21 -2.61799 0.00449 0.00000 0.00487 0.00493 -2.61306 D22 3.14159 0.00015 0.00000 0.00369 0.00377 -3.13782 D23 0.00000 0.00017 0.00000 0.00394 0.00402 0.00402 D24 0.00000 -0.00175 0.00000 -0.01808 -0.01816 -0.01816 D25 3.14159 -0.00172 0.00000 -0.01783 -0.01792 3.12368 D26 -3.14156 0.00015 0.00000 0.00368 0.00376 -3.13781 D27 0.00003 -0.00175 0.00000 -0.01810 -0.01818 -0.01815 D28 0.00000 0.00018 0.00000 0.00394 0.00402 0.00402 D29 3.14159 -0.00172 0.00000 -0.01783 -0.01791 3.12368 Item Value Threshold Converged? Maximum Force 0.045089 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 0.772178 0.001800 NO RMS Displacement 0.222527 0.001200 NO Predicted change in Energy=-1.906467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070611 -0.027392 -0.013011 2 6 0 0.059028 -0.047455 1.553011 3 6 0 1.440271 -0.002140 2.211706 4 6 0 2.095122 -1.099026 2.582549 5 6 0 1.999344 -1.264915 -1.042552 6 6 0 0.721988 -1.246240 -0.671708 7 1 0 0.566495 0.864822 -0.356076 8 1 0 -0.956973 0.002016 -0.338691 9 1 0 -0.480232 0.827755 1.878691 10 1 0 -0.465709 -0.923011 1.896076 11 1 0 1.879761 0.958706 2.394498 12 1 0 3.059918 -1.028800 3.044486 13 1 0 1.668494 -2.067552 2.424965 14 1 0 2.420921 -2.135559 -1.504504 15 1 0 2.624799 -0.411182 -0.884966 16 1 0 0.109616 -2.107273 -0.854500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566194 0.000000 3 C 2.612656 1.530935 0.000000 4 C 3.461788 2.512256 1.330230 0.000000 5 C 2.512256 3.461789 3.535160 3.630158 0.000000 6 C 1.530936 2.612657 3.221457 3.535160 1.330230 7 H 1.076867 2.175865 2.847562 3.850833 2.657082 8 H 1.078360 2.147846 3.500188 4.365916 3.292468 9 H 2.147846 1.078360 2.118479 3.292468 4.365916 10 H 2.175865 1.076867 2.140184 2.657082 3.850834 11 H 3.168836 2.243999 1.072283 2.077499 4.095376 12 H 4.391704 3.491830 2.090648 1.071983 4.229000 13 H 3.557978 2.726073 2.088897 1.069994 3.574544 14 H 3.491830 4.391710 4.395835 4.229012 1.071983 15 H 2.726073 3.557978 3.340628 3.574542 1.069994 16 H 2.243999 3.168836 3.950170 4.095376 2.077499 6 7 8 9 10 6 C 0.000000 7 H 2.140183 0.000000 8 H 2.118479 1.750912 0.000000 9 H 3.500189 2.468036 2.413692 0.000000 10 H 2.847563 3.055158 2.468035 1.750912 0.000000 11 H 3.950170 3.049450 4.053720 2.419251 3.048035 12 H 4.395826 4.622422 5.351997 4.163956 3.709458 13 H 3.340630 4.188963 4.337508 3.646675 2.478814 14 H 2.090648 3.709456 4.163954 5.352002 4.622429 15 H 2.088897 2.478815 3.646675 4.337509 4.188963 16 H 1.072283 3.048035 2.419250 4.053720 3.049451 11 12 13 14 15 11 H 0.000000 12 H 2.401132 0.000000 13 H 3.033776 1.843603 0.000000 14 H 5.006950 4.725096 4.001437 0.000000 15 H 3.631330 4.001421 3.822790 1.843603 0.000000 16 H 4.805168 5.006943 3.631332 2.401131 3.033776 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 -0.762000 1.148766 -0.180542 2 6 0 0.762002 1.148766 0.180541 3 6 0 1.562874 -0.024769 -0.389708 4 6 0 1.790410 -1.140329 0.298235 5 6 0 -1.790411 -1.140328 -0.298234 6 6 0 -1.562873 -0.024767 0.389708 7 1 0 -0.876369 1.165424 -1.251189 8 1 0 -1.185523 2.053384 0.225850 9 1 0 1.185526 2.053383 -0.225852 10 1 0 0.876371 1.165424 1.251188 11 1 0 1.968686 0.075044 -1.377203 12 1 0 2.358833 -1.940754 -0.132302 13 1 0 1.409164 -1.255120 1.291392 14 1 0 -2.358849 -1.940745 0.132298 15 1 0 -1.409163 -1.255121 -1.291390 16 1 0 -1.968685 0.075047 1.377203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9573162 2.6058273 1.9302908 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 219.8773029500 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) = -231.686036041 A.U. after 12 cycles Convg = 0.5139D-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 0.004570793 -0.014364513 0.000137890 2 6 0.014725281 0.003223893 -0.000137589 3 6 -0.000465815 -0.022747938 -0.001842110 4 6 -0.009246491 0.021802659 -0.004831345 5 6 -0.023505243 -0.002893181 0.004830273 6 6 0.019467505 0.011777190 0.001842480 7 1 0.001548784 0.004346318 -0.000636023 8 1 -0.004876330 0.004730554 -0.001301861 9 1 -0.006534953 0.001857740 0.001301836 10 1 -0.002989621 -0.003514451 0.000636020 11 1 -0.000606047 0.003263905 -0.002850958 12 1 0.000927687 -0.003648472 0.000715811 13 1 0.002263958 -0.003573253 0.000797525 14 1 0.003623723 0.001020541 -0.000715044 15 1 0.004226513 -0.000174030 -0.000797524 16 1 -0.003129743 -0.001106961 0.002850619 ------------------------------------------------------------------- Cartesian Forces: Max 0.023505243 RMS 0.007784686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015928932 RMS 0.004446655 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= 5.95D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00265 0.01230 0.01252 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03748 Eigenvalues --- 0.04139 0.05313 0.05568 0.09535 0.09568 Eigenvalues --- 0.12987 0.12994 0.15409 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.20985 0.22001 Eigenvalues --- 0.22079 0.27145 0.27808 0.28519 0.36435 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43293 Eigenvalues --- 0.52629 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.69861909D-03. Quartic linear search produced a step of 0.09321. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.04929308 RMS(Int)= 0.00098207 Iteration 2 RMS(Cart)= 0.00136981 RMS(Int)= 0.00008975 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00008975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95968 -0.00615 0.00461 -0.01623 -0.01161 2.94807 R2 2.89305 -0.01002 -0.00160 -0.02434 -0.02594 2.86711 R3 2.03498 0.00452 0.00121 0.00826 0.00947 2.04446 R4 2.03781 0.00517 0.00147 0.00943 0.01090 2.04871 R5 2.89305 -0.01002 -0.00160 -0.02434 -0.02594 2.86711 R6 2.03781 0.00517 0.00147 0.00943 0.01090 2.04871 R7 2.03498 0.00452 0.00121 0.00826 0.00947 2.04446 R8 2.51377 -0.01593 -0.00440 -0.01971 -0.02411 2.48966 R9 2.02632 0.00219 0.00040 0.00405 0.00446 2.03078 R10 2.02575 0.00090 0.00035 0.00163 0.00198 2.02773 R11 2.02200 0.00221 0.00000 0.00420 0.00420 2.02620 R12 2.51377 -0.01593 -0.00440 -0.01971 -0.02411 2.48966 R13 2.02575 0.00090 0.00035 0.00163 0.00198 2.02773 R14 2.02200 0.00221 0.00000 0.00420 0.00420 2.02620 R15 2.02632 0.00219 0.00040 0.00405 0.00446 2.03078 A1 2.00772 -0.00865 0.00905 -0.02782 -0.01876 1.98897 A2 1.90981 0.00193 -0.00008 0.00089 0.00070 1.91051 A3 1.87055 0.00124 -0.00374 0.00221 -0.00134 1.86921 A4 1.90353 0.00333 -0.00066 0.01218 0.01126 1.91480 A5 1.87257 0.00449 -0.00355 0.02408 0.02060 1.89316 A6 1.89652 -0.00218 -0.00132 -0.01111 -0.01261 1.88391 A7 2.00772 -0.00865 0.00905 -0.02782 -0.01876 1.98897 A8 1.87055 0.00124 -0.00374 0.00221 -0.00134 1.86921 A9 1.90981 0.00193 -0.00008 0.00089 0.00070 1.91051 A10 1.87257 0.00449 -0.00355 0.02408 0.02060 1.89316 A11 1.90353 0.00333 -0.00066 0.01218 0.01126 1.91480 A12 1.89652 -0.00218 -0.00132 -0.01111 -0.01261 1.88391 A13 2.14086 0.00625 0.00433 0.01908 0.02336 2.16422 A14 2.05970 -0.00623 -0.00323 -0.02270 -0.02599 2.03371 A15 2.08242 0.00000 -0.00112 0.00400 0.00283 2.08525 A16 2.10502 0.00256 0.00099 0.01091 0.01190 2.11692 A17 2.10487 0.00243 0.00098 0.01036 0.01133 2.11620 A18 2.07329 -0.00499 -0.00197 -0.02127 -0.02325 2.05004 A19 2.10502 0.00256 0.00099 0.01091 0.01190 2.11692 A20 2.10487 0.00243 0.00098 0.01036 0.01133 2.11620 A21 2.07329 -0.00499 -0.00197 -0.02127 -0.02325 2.05005 A22 2.14086 0.00625 0.00433 0.01908 0.02336 2.16422 A23 2.05970 -0.00623 -0.00323 -0.02270 -0.02599 2.03371 A24 2.08242 0.00000 -0.00112 0.00400 0.00283 2.08525 D1 1.12462 -0.00054 0.00722 0.04099 0.04832 1.17294 D2 -3.07834 0.00069 0.00590 0.05587 0.06180 -3.01653 D3 -1.02489 -0.00018 0.00208 0.04439 0.04649 -0.97840 D4 -1.02489 -0.00018 0.00208 0.04439 0.04649 -0.97840 D5 1.05534 0.00105 0.00076 0.05927 0.05997 1.11531 D6 3.10879 0.00018 -0.00306 0.04779 0.04466 -3.12974 D7 -3.07834 0.00069 0.00590 0.05587 0.06180 -3.01654 D8 -0.99811 0.00192 0.00458 0.07075 0.07529 -0.92283 D9 1.05534 0.00105 0.00076 0.05927 0.05997 1.11531 D10 -1.64599 -0.00015 -0.00701 -0.05166 -0.05880 -1.70478 D11 1.51727 -0.00081 -0.00499 -0.07233 -0.07733 1.43994 D12 0.50687 -0.00122 -0.00156 -0.06096 -0.06264 0.44423 D13 -2.61306 -0.00189 0.00046 -0.08162 -0.08117 -2.69424 D14 2.55810 0.00044 -0.00558 -0.05436 -0.05986 2.49824 D15 -0.56184 -0.00023 -0.00356 -0.07502 -0.07840 -0.64023 D16 -1.64599 -0.00015 -0.00701 -0.05166 -0.05879 -1.70478 D17 1.51727 -0.00081 -0.00499 -0.07233 -0.07733 1.43994 D18 2.55809 0.00044 -0.00558 -0.05436 -0.05986 2.49824 D19 -0.56184 -0.00023 -0.00356 -0.07502 -0.07840 -0.64023 D20 0.50687 -0.00122 -0.00156 -0.06096 -0.06264 0.44423 D21 -2.61306 -0.00189 0.00046 -0.08162 -0.08117 -2.69424 D22 -3.13782 -0.00023 0.00035 -0.00940 -0.00913 3.13623 D23 0.00402 0.00007 0.00037 -0.00288 -0.00259 0.00143 D24 -0.01816 0.00037 -0.00169 0.01121 0.00959 -0.00857 D25 3.12368 0.00067 -0.00167 0.01772 0.01613 3.13981 D26 -3.13781 -0.00023 0.00035 -0.00942 -0.00915 3.13623 D27 -0.01815 0.00037 -0.00169 0.01119 0.00957 -0.00857 D28 0.00402 0.00007 0.00037 -0.00288 -0.00259 0.00143 D29 3.12368 0.00067 -0.00167 0.01773 0.01613 3.13982 Item Value Threshold Converged? Maximum Force 0.015929 0.000450 NO RMS Force 0.004447 0.000300 NO Maximum Displacement 0.129869 0.001800 NO RMS Displacement 0.049763 0.001200 NO Predicted change in Energy=-2.867842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096409 -0.008620 -0.008960 2 6 0 0.055671 -0.079184 1.548960 3 6 0 1.422794 -0.020847 2.204315 4 6 0 2.092684 -1.081463 2.606897 5 6 0 1.982914 -1.271583 -1.066904 6 6 0 0.729449 -1.221750 -0.664319 7 1 0 0.620377 0.886832 -0.315697 8 1 0 -0.929167 0.070739 -0.351357 9 1 0 -0.525844 0.769311 1.891358 10 1 0 -0.457828 -0.980679 1.855697 11 1 0 1.848598 0.956457 2.340047 12 1 0 3.060326 -0.989999 3.061534 13 1 0 1.694150 -2.069619 2.487021 14 1 0 2.387524 -2.155317 -1.521541 15 1 0 2.639415 -0.432365 -0.947026 16 1 0 0.095981 -2.079159 -0.800050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560049 0.000000 3 C 2.580317 1.517208 0.000000 4 C 3.461043 2.504640 1.317472 0.000000 5 C 2.504640 3.461044 3.546682 3.680355 0.000000 6 C 1.517208 2.580318 3.186215 3.546682 1.317472 7 H 1.081879 2.174632 2.796108 3.818826 2.660747 8 H 1.084131 2.145596 3.474416 4.382970 3.285430 9 H 2.145597 1.084131 2.125908 3.285431 4.382971 10 H 2.174632 1.081879 2.139989 2.660746 3.818827 11 H 3.085348 2.216519 1.074641 2.069760 4.073024 12 H 4.379023 3.485028 2.087005 1.073029 4.275992 13 H 3.609767 2.743430 2.085911 1.072219 3.653852 14 H 3.485028 4.379024 4.400986 4.275991 1.073029 15 H 2.743430 3.609767 3.403008 3.653849 1.072219 16 H 2.216519 3.085348 3.875990 4.073023 2.069760 6 7 8 9 10 6 C 0.000000 7 H 2.139989 0.000000 8 H 2.125907 1.751675 0.000000 9 H 3.474417 2.489724 2.383368 0.000000 10 H 2.796109 3.060241 2.489724 1.751675 0.000000 11 H 3.875990 2.926833 3.967887 2.423700 3.050687 12 H 4.400986 4.569632 5.356215 4.162343 3.719077 13 H 3.403010 4.212935 4.418067 3.652768 2.493064 14 H 2.087005 3.719078 4.162343 5.356216 4.569632 15 H 2.085911 2.493065 3.652768 4.418067 4.212935 16 H 1.074641 3.050687 2.423699 3.967887 2.926834 11 12 13 14 15 11 H 0.000000 12 H 2.403647 0.000000 13 H 3.033578 1.833598 0.000000 14 H 4.988531 4.776526 4.068991 0.000000 15 H 3.655006 4.068989 3.920052 1.833598 0.000000 16 H 4.706043 4.988531 3.655006 2.403647 3.033577 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 -0.753899 1.135001 -0.200184 2 6 0 0.753900 1.135001 0.200184 3 6 0 1.546308 -0.019794 -0.383305 4 6 0 1.820167 -1.130244 0.270633 5 6 0 -1.820168 -1.130243 -0.270633 6 6 0 -1.546308 -0.019793 0.383305 7 1 0 -0.840550 1.128956 -1.278571 8 1 0 -1.180358 2.062855 0.163902 9 1 0 1.180359 2.062855 -0.163902 10 1 0 0.840551 1.128956 1.278571 11 1 0 1.897141 0.100101 -1.391965 12 1 0 2.380948 -1.922514 -0.186776 13 1 0 1.485722 -1.279180 1.278411 14 1 0 -2.380949 -1.922513 0.186777 15 1 0 -1.485721 -1.279181 -1.278410 16 1 0 -1.897141 0.100101 1.391965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0355266 2.5947947 1.9333272 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 220.6170880180 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) = -231.689063592 A.U. after 11 cycles Convg = 0.3161D-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 0.001011352 -0.004829822 -0.000994877 2 6 0.004688523 0.001538938 0.000994702 3 6 -0.002746175 -0.004318795 -0.002551400 4 6 -0.001375219 0.004855441 -0.000756421 5 6 -0.004892450 -0.001236841 0.000756747 6 6 0.002367140 0.004537586 0.002551599 7 1 0.000867741 0.001466348 0.000527877 8 1 -0.000680997 0.002205528 -0.001268312 9 1 -0.002250476 -0.000513005 0.001268311 10 1 -0.000836000 -0.001484641 -0.000527862 11 1 -0.000014670 0.001516271 -0.001730116 12 1 0.000341034 -0.001816477 0.000285618 13 1 0.001073124 -0.001717569 0.000807444 14 1 0.001743604 0.000612931 -0.000285709 15 1 0.002023971 -0.000070500 -0.000807614 16 1 -0.001320502 -0.000745394 0.001730014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892450 RMS 0.002118803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005507552 RMS 0.001705309 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.06D+00 RLast= 3.14D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00208 0.00237 0.00240 0.01247 0.01283 Eigenvalues --- 0.02681 0.02682 0.02683 0.02703 0.03827 Eigenvalues --- 0.04201 0.05338 0.05482 0.09364 0.09561 Eigenvalues --- 0.12851 0.12898 0.14425 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.20321 0.22000 Eigenvalues --- 0.22026 0.27408 0.27521 0.28519 0.36795 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37359 0.44781 Eigenvalues --- 0.53930 0.616321000.000001000.000001000.00000 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=-1.99081179D-03. Quartic linear search produced a step of 0.80121. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.10430208 RMS(Int)= 0.00382222 Iteration 2 RMS(Cart)= 0.00580394 RMS(Int)= 0.00012907 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00012888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94807 -0.00209 -0.00930 -0.00404 -0.01334 2.93472 R2 2.86711 -0.00421 -0.02078 -0.00067 -0.02146 2.84565 R3 2.04446 0.00148 0.00759 -0.00173 0.00586 2.05031 R4 2.04871 0.00121 0.00874 -0.00359 0.00515 2.05386 R5 2.86711 -0.00421 -0.02078 -0.00067 -0.02146 2.84565 R6 2.04871 0.00121 0.00874 -0.00359 0.00515 2.05386 R7 2.04446 0.00148 0.00759 -0.00173 0.00586 2.05031 R8 2.48966 -0.00094 -0.01932 0.01497 -0.00435 2.48531 R9 2.03078 0.00115 0.00357 0.00069 0.00426 2.03504 R10 2.02773 0.00027 0.00158 -0.00053 0.00105 2.02878 R11 2.02620 0.00109 0.00337 0.00089 0.00426 2.03046 R12 2.48966 -0.00094 -0.01932 0.01497 -0.00435 2.48531 R13 2.02773 0.00027 0.00158 -0.00053 0.00105 2.02878 R14 2.02620 0.00109 0.00337 0.00089 0.00426 2.03046 R15 2.03078 0.00115 0.00357 0.00069 0.00426 2.03504 A1 1.98897 -0.00551 -0.01503 -0.02111 -0.03601 1.95295 A2 1.91051 0.00091 0.00056 -0.00019 0.00045 1.91096 A3 1.86921 0.00188 -0.00107 0.01364 0.01284 1.88205 A4 1.91480 0.00230 0.00902 0.00720 0.01597 1.93077 A5 1.89316 0.00179 0.01650 0.00165 0.01819 1.91135 A6 1.88391 -0.00123 -0.01010 -0.00016 -0.01050 1.87341 A7 1.98897 -0.00551 -0.01503 -0.02111 -0.03601 1.95295 A8 1.86921 0.00188 -0.00107 0.01364 0.01284 1.88205 A9 1.91051 0.00091 0.00056 -0.00019 0.00045 1.91096 A10 1.89316 0.00179 0.01650 0.00165 0.01819 1.91135 A11 1.91480 0.00230 0.00902 0.00720 0.01597 1.93077 A12 1.88391 -0.00123 -0.01010 -0.00016 -0.01050 1.87341 A13 2.16422 0.00248 0.01872 -0.00313 0.01549 2.17971 A14 2.03371 -0.00262 -0.02082 0.00080 -0.02012 2.01359 A15 2.08525 0.00014 0.00226 0.00234 0.00451 2.08975 A16 2.11692 0.00123 0.00953 0.00123 0.01075 2.12767 A17 2.11620 0.00129 0.00908 0.00199 0.01106 2.12727 A18 2.05004 -0.00252 -0.01863 -0.00317 -0.02180 2.02825 A19 2.11692 0.00123 0.00953 0.00123 0.01075 2.12767 A20 2.11620 0.00129 0.00908 0.00199 0.01106 2.12727 A21 2.05005 -0.00252 -0.01863 -0.00317 -0.02180 2.02825 A22 2.16422 0.00248 0.01872 -0.00313 0.01549 2.17971 A23 2.03371 -0.00262 -0.02082 0.00080 -0.02012 2.01359 A24 2.08525 0.00014 0.00226 0.00234 0.00451 2.08975 D1 1.17294 0.00009 0.03872 0.05098 0.08984 1.26278 D2 -3.01653 0.00027 0.04952 0.04955 0.09914 -2.91740 D3 -0.97840 0.00032 0.03725 0.05679 0.09404 -0.88436 D4 -0.97840 0.00032 0.03725 0.05679 0.09404 -0.88436 D5 1.11531 0.00050 0.04805 0.05536 0.10334 1.21865 D6 -3.12974 0.00055 0.03578 0.06260 0.09824 -3.03150 D7 -3.01654 0.00027 0.04952 0.04955 0.09914 -2.91739 D8 -0.92283 0.00045 0.06032 0.04813 0.10844 -0.81438 D9 1.11531 0.00050 0.04805 0.05536 0.10334 1.21865 D10 -1.70478 -0.00005 -0.04711 -0.10418 -0.15140 -1.85618 D11 1.43994 -0.00042 -0.06196 -0.11010 -0.17198 1.26796 D12 0.44423 -0.00105 -0.05019 -0.11407 -0.16454 0.27969 D13 -2.69424 -0.00142 -0.06504 -0.12000 -0.18512 -2.87936 D14 2.49824 -0.00020 -0.04796 -0.10923 -0.15709 2.34114 D15 -0.64023 -0.00056 -0.06281 -0.11516 -0.17767 -0.81791 D16 -1.70478 -0.00005 -0.04711 -0.10417 -0.15140 -1.85618 D17 1.43994 -0.00042 -0.06196 -0.11011 -0.17198 1.26795 D18 2.49824 -0.00020 -0.04796 -0.10923 -0.15709 2.34114 D19 -0.64023 -0.00056 -0.06281 -0.11517 -0.17768 -0.81791 D20 0.44423 -0.00105 -0.05019 -0.11407 -0.16454 0.27969 D21 -2.69424 -0.00142 -0.06504 -0.12000 -0.18512 -2.87936 D22 3.13623 -0.00019 -0.00731 -0.00452 -0.01198 3.12425 D23 0.00143 -0.00032 -0.00207 -0.01413 -0.01635 -0.01491 D24 -0.00857 0.00018 0.00769 0.00157 0.00940 0.00083 D25 3.13981 0.00005 0.01293 -0.00803 0.00503 -3.13834 D26 3.13623 -0.00019 -0.00733 -0.00451 -0.01198 3.12425 D27 -0.00857 0.00018 0.00767 0.00158 0.00940 0.00083 D28 0.00143 -0.00032 -0.00207 -0.01413 -0.01635 -0.01492 D29 3.13982 0.00005 0.01293 -0.00804 0.00503 -3.13834 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.375638 0.001800 NO RMS Displacement 0.106134 0.001200 NO Predicted change in Energy=-1.997001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141311 0.021582 -0.001337 2 6 0 0.051966 -0.133171 1.541337 3 6 0 1.406036 -0.043560 2.194070 4 6 0 2.068008 -1.063022 2.696232 5 6 0 1.954606 -1.259434 -1.156237 6 6 0 0.740740 -1.195882 -0.654072 7 1 0 0.718110 0.908079 -0.243420 8 1 0 -0.865811 0.177275 -0.379120 9 1 0 -0.586429 0.661176 1.919121 10 1 0 -0.427363 -1.075942 1.783420 11 1 0 1.841404 0.941058 2.220219 12 1 0 3.039630 -0.946622 3.137806 13 1 0 1.667852 -2.060147 2.685797 14 1 0 2.339610 -2.159083 -1.597813 15 1 0 2.618062 -0.414325 -1.145805 16 1 0 0.105720 -2.065230 -0.680222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552988 0.000000 3 C 2.534479 1.505854 0.000000 4 C 3.487894 2.502565 1.315172 0.000000 5 C 2.502565 3.487894 3.606083 3.859139 0.000000 6 C 1.505854 2.534479 3.143625 3.606082 1.315172 7 H 1.084978 2.171015 2.705590 3.788010 2.657116 8 H 1.086856 2.151010 3.439675 4.427575 3.259263 9 H 2.151010 1.086856 2.131236 3.259263 4.427575 10 H 2.171015 1.084978 2.143781 2.657117 3.788011 11 H 2.944667 2.194752 1.076895 2.072264 4.031803 12 H 4.380855 3.483756 2.091599 1.073586 4.440038 13 H 3.726206 2.762990 2.092120 1.074472 3.935047 14 H 3.483756 4.380855 4.441326 4.440038 1.073586 15 H 2.762990 3.726208 3.572288 3.935049 1.074472 16 H 2.194752 2.944667 3.746936 4.031803 2.072264 6 7 8 9 10 6 C 0.000000 7 H 2.143781 0.000000 8 H 2.131236 1.749656 0.000000 9 H 3.439675 2.537591 2.365190 0.000000 10 H 2.705590 3.058844 2.537591 1.749656 0.000000 11 H 3.746935 2.707839 3.830005 2.462391 3.066983 12 H 4.441325 4.501340 5.374420 4.149520 3.724396 13 H 3.572285 4.276996 4.562809 3.615961 2.484526 14 H 2.091599 3.724396 4.149519 5.374420 4.501341 15 H 2.092120 2.484526 3.615960 4.562810 4.276997 16 H 1.076895 3.066983 2.462390 3.830006 2.707840 11 12 13 14 15 11 H 0.000000 12 H 2.416826 0.000000 13 H 3.042058 1.823739 0.000000 14 H 4.943324 4.938236 4.337091 0.000000 15 H 3.710846 4.337093 4.277008 1.823739 0.000000 16 H 4.523597 4.943324 3.710845 2.416826 3.042058 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 0.742994 1.109050 0.225618 2 6 0 -0.742994 1.109050 -0.225618 3 6 0 -1.519968 -0.018803 0.400366 4 6 0 -1.915533 -1.101818 -0.232313 5 6 0 1.915534 -1.101818 0.232313 6 6 0 1.519967 -0.018803 -0.400366 7 1 0 0.792637 1.052776 1.307998 8 1 0 1.180537 2.059090 -0.069740 9 1 0 -1.180537 2.059090 0.069740 10 1 0 -0.792637 1.052776 -1.307998 11 1 0 -1.736793 0.096466 1.448890 12 1 0 -2.454743 -1.885068 0.266045 13 1 0 -1.715380 -1.253836 -1.276976 14 1 0 2.454743 -1.885067 -0.266045 15 1 0 1.715382 -1.253834 1.276977 16 1 0 1.736793 0.096467 -1.448890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1952280 2.4960136 1.9086348 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 220.6288014241 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) = -231.690853115 A.U. after 12 cycles Convg = 0.9241D-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 -0.001904321 0.001373870 -0.001239610 2 6 -0.002141999 0.000962298 0.001239632 3 6 0.000015358 -0.000122873 0.000481277 4 6 0.000429794 -0.000401590 0.001003711 5 6 0.000562651 -0.000171401 -0.001003813 6 6 0.000113988 0.000048203 -0.000481508 7 1 0.000595009 -0.000710744 0.000329680 8 1 0.000720878 -0.000283970 -0.001042608 9 1 0.000606334 -0.000482311 0.001042651 10 1 0.000913024 -0.000159915 -0.000329682 11 1 0.000314717 -0.000168542 -0.000499012 12 1 -0.000021877 0.000121815 -0.000131159 13 1 -0.000121694 0.000240210 -0.000104169 14 1 -0.000116427 -0.000041962 0.000131155 15 1 -0.000268827 -0.000014755 0.000104293 16 1 0.000303392 -0.000188331 0.000499162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141999 RMS 0.000701160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002686743 RMS 0.000504377 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.96D-01 RLast= 6.62D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00214 0.00237 0.00314 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02717 0.04011 Eigenvalues --- 0.04389 0.05368 0.05611 0.09047 0.09334 Eigenvalues --- 0.12424 0.12691 0.14045 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.19609 0.21954 Eigenvalues --- 0.22000 0.27150 0.27708 0.28519 0.36727 Eigenvalues --- 0.37152 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37337 0.45461 Eigenvalues --- 0.53930 0.615751000.000001000.000001000.00000 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=-4.80676795D-04. Quartic linear search produced a step of 0.24091. Iteration 1 RMS(Cart)= 0.09574172 RMS(Int)= 0.00409523 Iteration 2 RMS(Cart)= 0.00543094 RMS(Int)= 0.00004145 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00004055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93472 0.00269 -0.00321 0.00720 0.00399 2.93871 R2 2.84565 0.00086 -0.00517 0.00510 -0.00007 2.84559 R3 2.05031 -0.00034 0.00141 -0.00177 -0.00036 2.04995 R4 2.05386 -0.00035 0.00124 -0.00155 -0.00031 2.05355 R5 2.84565 0.00086 -0.00517 0.00510 -0.00007 2.84559 R6 2.05386 -0.00035 0.00124 -0.00155 -0.00031 2.05355 R7 2.05031 -0.00034 0.00141 -0.00177 -0.00036 2.04995 R8 2.48531 0.00047 -0.00105 0.00128 0.00024 2.48555 R9 2.03504 -0.00004 0.00103 -0.00067 0.00035 2.03539 R10 2.02878 -0.00006 0.00025 -0.00040 -0.00014 2.02864 R11 2.03046 -0.00018 0.00103 -0.00074 0.00029 2.03075 R12 2.48531 0.00047 -0.00105 0.00128 0.00024 2.48555 R13 2.02878 -0.00006 0.00025 -0.00040 -0.00014 2.02864 R14 2.03046 -0.00018 0.00103 -0.00074 0.00029 2.03075 R15 2.03504 -0.00004 0.00103 -0.00067 0.00035 2.03539 A1 1.95295 0.00034 -0.00868 -0.00346 -0.01216 1.94080 A2 1.91096 -0.00016 0.00011 -0.00212 -0.00212 1.90885 A3 1.88205 0.00079 0.00309 0.01267 0.01582 1.89787 A4 1.93077 -0.00039 0.00385 -0.00953 -0.00582 1.92495 A5 1.91135 -0.00072 0.00438 -0.00166 0.00280 1.91415 A6 1.87341 0.00016 -0.00253 0.00504 0.00246 1.87588 A7 1.95295 0.00034 -0.00868 -0.00346 -0.01216 1.94080 A8 1.88205 0.00079 0.00309 0.01267 0.01582 1.89787 A9 1.91096 -0.00016 0.00011 -0.00212 -0.00212 1.90885 A10 1.91135 -0.00072 0.00438 -0.00166 0.00280 1.91415 A11 1.93077 -0.00039 0.00385 -0.00953 -0.00582 1.92495 A12 1.87341 0.00016 -0.00253 0.00504 0.00246 1.87588 A13 2.17971 0.00048 0.00373 -0.00089 0.00281 2.18252 A14 2.01359 -0.00016 -0.00485 0.00218 -0.00269 2.01090 A15 2.08975 -0.00032 0.00109 -0.00134 -0.00028 2.08947 A16 2.12767 -0.00004 0.00259 -0.00155 0.00103 2.12870 A17 2.12727 -0.00021 0.00267 -0.00303 -0.00037 2.12690 A18 2.02825 0.00025 -0.00525 0.00457 -0.00069 2.02756 A19 2.12767 -0.00004 0.00259 -0.00155 0.00103 2.12870 A20 2.12727 -0.00021 0.00267 -0.00303 -0.00037 2.12690 A21 2.02825 0.00025 -0.00525 0.00457 -0.00069 2.02756 A22 2.17971 0.00048 0.00373 -0.00089 0.00281 2.18252 A23 2.01359 -0.00016 -0.00485 0.00218 -0.00269 2.01090 A24 2.08975 -0.00032 0.00109 -0.00134 -0.00028 2.08947 D1 1.26278 -0.00015 0.02164 -0.05508 -0.03335 1.22943 D2 -2.91740 -0.00031 0.02388 -0.05093 -0.02703 -2.94443 D3 -0.88436 0.00024 0.02265 -0.03904 -0.01636 -0.90072 D4 -0.88436 0.00024 0.02265 -0.03904 -0.01636 -0.90072 D5 1.21865 0.00007 0.02490 -0.03490 -0.01004 1.20861 D6 -3.03150 0.00062 0.02367 -0.02300 0.00062 -3.03087 D7 -2.91739 -0.00031 0.02388 -0.05093 -0.02703 -2.94443 D8 -0.81438 -0.00048 0.02613 -0.04679 -0.02071 -0.83509 D9 1.21865 0.00007 0.02490 -0.03490 -0.01004 1.20861 D10 -1.85618 -0.00003 -0.03647 -0.07559 -0.11211 -1.96829 D11 1.26796 -0.00006 -0.04143 -0.07905 -0.12050 1.14746 D12 0.27969 -0.00028 -0.03964 -0.08755 -0.12720 0.15249 D13 -2.87936 -0.00031 -0.04460 -0.09102 -0.13560 -3.01495 D14 2.34114 -0.00076 -0.03785 -0.08814 -0.12598 2.21517 D15 -0.81791 -0.00079 -0.04280 -0.09160 -0.13437 -0.95228 D16 -1.85618 -0.00003 -0.03647 -0.07559 -0.11211 -1.96829 D17 1.26795 -0.00006 -0.04143 -0.07905 -0.12049 1.14746 D18 2.34114 -0.00076 -0.03784 -0.08815 -0.12598 2.21516 D19 -0.81791 -0.00079 -0.04280 -0.09160 -0.13437 -0.95227 D20 0.27969 -0.00028 -0.03964 -0.08756 -0.12721 0.15249 D21 -2.87936 -0.00031 -0.04460 -0.09101 -0.13559 -3.01495 D22 3.12425 -0.00009 -0.00289 -0.00383 -0.00674 3.11751 D23 -0.01491 -0.00001 -0.00394 0.00248 -0.00147 -0.01639 D24 0.00083 -0.00006 0.00226 -0.00027 0.00202 0.00284 D25 -3.13834 0.00001 0.00121 0.00605 0.00728 -3.13106 D26 3.12425 -0.00009 -0.00289 -0.00384 -0.00675 3.11751 D27 0.00083 -0.00006 0.00226 -0.00027 0.00202 0.00284 D28 -0.01492 -0.00001 -0.00394 0.00249 -0.00147 -0.01639 D29 -3.13834 0.00001 0.00121 0.00606 0.00729 -3.13105 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.342656 0.001800 NO RMS Displacement 0.094800 0.001200 NO Predicted change in Energy=-3.765107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148494 0.022295 -0.001901 2 6 0 0.054941 -0.139748 1.541900 3 6 0 1.417336 -0.073843 2.179888 4 6 0 2.020856 -1.078050 2.777666 5 6 0 1.944043 -1.211083 -1.237673 6 6 0 0.772615 -1.190525 -0.639894 7 1 0 0.726377 0.909969 -0.236110 8 1 0 -0.852292 0.170232 -0.398695 9 1 0 -0.573568 0.652988 1.938697 10 1 0 -0.424864 -1.084047 1.776108 11 1 0 1.915339 0.877946 2.101174 12 1 0 3.003985 -0.981464 3.197846 13 1 0 1.560062 -2.044739 2.867123 14 1 0 2.351963 -2.110792 -1.657850 15 1 0 2.550823 -0.328681 -1.327128 16 1 0 0.197344 -2.097703 -0.561178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555098 0.000000 3 C 2.525749 1.505819 0.000000 4 C 3.527392 2.504466 1.315297 0.000000 5 C 2.504466 3.527391 3.640118 4.018276 0.000000 6 C 1.505819 2.525749 3.100615 3.640120 1.315297 7 H 1.084789 2.171186 2.698584 3.835458 2.642858 8 H 1.086694 2.164502 3.443817 4.461217 3.229768 9 H 2.164502 1.086694 2.133109 3.229767 4.461216 10 H 2.171186 1.084789 2.139451 2.642858 3.835457 11 H 2.876944 2.193073 1.077082 2.072365 3.938625 12 H 4.404514 3.485327 2.092240 1.073510 4.566183 13 H 3.807421 2.765971 2.092150 1.074625 4.206159 14 H 3.485327 4.404512 4.444202 4.566179 1.073510 15 H 2.765971 3.807419 3.694441 4.206156 1.074625 16 H 2.193073 2.876943 3.619093 3.938624 2.072365 6 7 8 9 10 6 C 0.000000 7 H 2.139451 0.000000 8 H 2.133109 1.750954 0.000000 9 H 3.443817 2.546700 2.402945 0.000000 10 H 2.698584 3.057855 2.546700 1.750954 0.000000 11 H 3.619094 2.622509 3.796049 2.504329 3.071096 12 H 4.444206 4.533990 5.397442 4.129864 3.713337 13 H 3.694445 4.365247 4.625053 3.562595 2.460320 14 H 2.092240 3.713337 4.129866 5.397441 4.533988 15 H 2.092150 2.460320 3.562596 4.625052 4.365245 16 H 1.077082 3.071097 2.504329 3.796048 2.622508 11 12 13 14 15 11 H 0.000000 12 H 2.417694 0.000000 13 H 3.042201 1.823416 0.000000 14 H 4.822185 5.027753 4.594220 0.000000 15 H 3.689586 4.594221 4.638771 1.823416 0.000000 16 H 4.346736 4.822186 3.689587 2.417694 3.042200 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 -0.749979 1.102635 -0.205219 2 6 0 0.749978 1.102635 0.205219 3 6 0 1.488894 -0.044280 -0.432026 4 6 0 1.997380 -1.069046 0.217053 5 6 0 -1.997379 -1.069047 -0.217053 6 6 0 -1.488895 -0.044280 0.432026 7 1 0 -0.827300 1.046010 -1.285766 8 1 0 -1.196862 2.043309 0.105153 9 1 0 1.196862 2.043309 -0.105153 10 1 0 0.827299 1.046010 1.285766 11 1 0 1.567678 0.000331 -1.505296 12 1 0 2.497018 -1.872167 -0.290669 13 1 0 1.930056 -1.153331 1.286250 14 1 0 -2.497013 -1.872171 0.290669 15 1 0 -1.930053 -1.153333 -1.286250 16 1 0 -1.567677 0.000330 1.505296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3160218 2.4089075 1.8803232 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 220.1929732867 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) = -231.691272345 A.U. after 13 cycles Convg = 0.2178D-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 -0.000675352 0.000928362 0.000393867 2 6 -0.001141528 0.000120572 -0.000394047 3 6 0.000837368 -0.000042157 0.000473050 4 6 0.000087538 -0.000358175 0.000587898 5 6 0.000354164 0.000103192 -0.000587495 6 6 0.000455354 -0.000704170 -0.000472723 7 1 0.000062912 -0.000111395 -0.000040867 8 1 0.000179432 -0.000466726 0.000102576 9 1 0.000493956 0.000077977 -0.000102592 10 1 0.000127920 0.000001203 0.000040865 11 1 0.000028724 -0.000087682 0.000162898 12 1 -0.000170240 0.000315929 0.000082538 13 1 -0.000130456 0.000203060 -0.000039916 14 1 -0.000358827 -0.000010485 -0.000082741 15 1 -0.000241173 0.000011493 0.000039739 16 1 0.000090208 0.000019002 -0.000163050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141528 RMS 0.000375849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002594098 RMS 0.000616632 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.11D+00 RLast= 4.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00131 0.00237 0.00336 0.01264 0.01391 Eigenvalues --- 0.02681 0.02682 0.02717 0.02742 0.04093 Eigenvalues --- 0.04605 0.05360 0.05678 0.08953 0.09275 Eigenvalues --- 0.12612 0.12766 0.13923 0.15997 0.16000 Eigenvalues --- 0.16000 0.16007 0.16021 0.19845 0.21942 Eigenvalues --- 0.22001 0.27350 0.28519 0.29022 0.36738 Eigenvalues --- 0.37136 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.45311 Eigenvalues --- 0.53930 0.624281000.000001000.000001000.00000 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=-2.81254864D-04. Quartic linear search produced a step of 0.43205. Iteration 1 RMS(Cart)= 0.11164761 RMS(Int)= 0.00472303 Iteration 2 RMS(Cart)= 0.00675565 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00003177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93871 0.00077 0.00172 -0.00406 -0.00234 2.93637 R2 2.84559 0.00113 -0.00003 0.00349 0.00346 2.84905 R3 2.04995 -0.00005 -0.00015 -0.00018 -0.00033 2.04962 R4 2.05355 -0.00027 -0.00013 -0.00105 -0.00118 2.05237 R5 2.84559 0.00113 -0.00003 0.00349 0.00346 2.84905 R6 2.05355 -0.00027 -0.00013 -0.00105 -0.00118 2.05237 R7 2.04995 -0.00005 -0.00015 -0.00018 -0.00033 2.04962 R8 2.48555 0.00007 0.00010 0.00148 0.00158 2.48713 R9 2.03539 -0.00008 0.00015 -0.00013 0.00003 2.03542 R10 2.02864 -0.00010 -0.00006 -0.00046 -0.00053 2.02812 R11 2.03075 -0.00013 0.00012 0.00013 0.00026 2.03101 R12 2.48555 0.00007 0.00010 0.00148 0.00158 2.48713 R13 2.02864 -0.00010 -0.00006 -0.00046 -0.00053 2.02812 R14 2.03075 -0.00013 0.00012 0.00013 0.00026 2.03101 R15 2.03539 -0.00008 0.00015 -0.00013 0.00003 2.03542 A1 1.94080 0.00259 -0.00525 0.00268 -0.00259 1.93820 A2 1.90885 -0.00041 -0.00091 0.00177 0.00079 1.90964 A3 1.89787 -0.00097 0.00683 -0.00471 0.00212 1.89999 A4 1.92495 -0.00084 -0.00251 -0.00052 -0.00307 1.92188 A5 1.91415 -0.00092 0.00121 -0.00101 0.00022 1.91438 A6 1.87588 0.00048 0.00106 0.00171 0.00276 1.87864 A7 1.94080 0.00259 -0.00525 0.00268 -0.00259 1.93821 A8 1.89787 -0.00097 0.00684 -0.00472 0.00212 1.89999 A9 1.90885 -0.00041 -0.00091 0.00177 0.00079 1.90964 A10 1.91415 -0.00092 0.00121 -0.00101 0.00022 1.91438 A11 1.92495 -0.00084 -0.00251 -0.00052 -0.00307 1.92188 A12 1.87588 0.00048 0.00106 0.00171 0.00276 1.87864 A13 2.18252 0.00011 0.00122 -0.00138 -0.00026 2.18226 A14 2.01090 0.00008 -0.00116 0.00144 0.00018 2.01109 A15 2.08947 -0.00019 -0.00012 0.00057 0.00036 2.08983 A16 2.12870 -0.00024 0.00045 -0.00161 -0.00118 2.12752 A17 2.12690 -0.00008 -0.00016 -0.00025 -0.00043 2.12647 A18 2.02756 0.00032 -0.00030 0.00194 0.00163 2.02919 A19 2.12870 -0.00024 0.00045 -0.00161 -0.00118 2.12752 A20 2.12690 -0.00008 -0.00016 -0.00025 -0.00043 2.12647 A21 2.02756 0.00032 -0.00030 0.00194 0.00163 2.02919 A22 2.18252 0.00011 0.00122 -0.00138 -0.00026 2.18226 A23 2.01090 0.00008 -0.00116 0.00144 0.00018 2.01109 A24 2.08947 -0.00019 -0.00012 0.00057 0.00036 2.08983 D1 1.22943 0.00032 -0.01441 -0.03933 -0.05371 1.17571 D2 -2.94443 0.00016 -0.01168 -0.04200 -0.05367 -2.99810 D3 -0.90072 -0.00005 -0.00707 -0.04164 -0.04870 -0.94942 D4 -0.90072 -0.00005 -0.00707 -0.04164 -0.04870 -0.94942 D5 1.20861 -0.00021 -0.00434 -0.04430 -0.04866 1.15995 D6 -3.03087 -0.00042 0.00027 -0.04395 -0.04368 -3.07455 D7 -2.94443 0.00016 -0.01168 -0.04199 -0.05367 -2.99810 D8 -0.83509 0.00000 -0.00895 -0.04466 -0.05363 -0.88872 D9 1.20861 -0.00021 -0.00434 -0.04430 -0.04866 1.15995 D10 -1.96829 -0.00067 -0.04844 -0.07648 -0.12493 -2.09321 D11 1.14746 -0.00029 -0.05206 -0.04795 -0.10003 1.04743 D12 0.15249 -0.00003 -0.05496 -0.07279 -0.12773 0.02475 D13 -3.01495 0.00035 -0.05858 -0.04427 -0.10284 -3.11779 D14 2.21517 -0.00052 -0.05443 -0.07164 -0.12607 2.08910 D15 -0.95228 -0.00014 -0.05805 -0.04311 -0.10117 -1.05345 D16 -1.96829 -0.00067 -0.04844 -0.07647 -0.12492 -2.09321 D17 1.14746 -0.00029 -0.05206 -0.04796 -0.10004 1.04742 D18 2.21516 -0.00052 -0.05443 -0.07163 -0.12606 2.08910 D19 -0.95227 -0.00014 -0.05805 -0.04312 -0.10118 -1.05345 D20 0.15249 -0.00003 -0.05496 -0.07279 -0.12773 0.02476 D21 -3.01495 0.00035 -0.05858 -0.04428 -0.10284 -3.11779 D22 3.11751 0.00039 -0.00291 0.02678 0.02387 3.14138 D23 -0.01639 0.00014 -0.00064 0.01468 0.01404 -0.00235 D24 0.00284 0.00000 0.00087 -0.00292 -0.00205 0.00079 D25 -3.13106 -0.00026 0.00315 -0.01503 -0.01188 3.14024 D26 3.11751 0.00039 -0.00291 0.02680 0.02389 3.14139 D27 0.00284 0.00000 0.00087 -0.00292 -0.00205 0.00079 D28 -0.01639 0.00014 -0.00064 0.01468 0.01404 -0.00235 D29 -3.13105 -0.00026 0.00315 -0.01505 -0.01190 3.14023 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.381270 0.001800 NO RMS Displacement 0.110185 0.001200 NO Predicted change in Energy=-1.941699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161167 0.011820 -0.001603 2 6 0 0.070348 -0.145485 1.541603 3 6 0 1.440150 -0.114592 2.170651 4 6 0 1.967538 -1.089054 2.880926 5 6 0 1.926915 -1.159408 -1.340929 6 6 0 0.819314 -1.189909 -0.630652 7 1 0 0.719607 0.910503 -0.240144 8 1 0 -0.841323 0.131337 -0.401946 9 1 0 -0.534402 0.662937 1.941946 10 1 0 -0.428713 -1.078450 1.780144 11 1 0 2.001438 0.789509 2.004242 12 1 0 2.949923 -1.013225 3.306363 13 1 0 1.437251 -2.004795 3.068882 14 1 0 2.352435 -2.048091 -1.766373 15 1 0 2.454825 -0.242294 -1.528887 16 1 0 0.316982 -2.128049 -0.464248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553860 0.000000 3 C 2.523978 1.507651 0.000000 4 C 3.575454 2.506678 1.316132 0.000000 5 C 2.506678 3.575454 3.695913 4.222637 0.000000 6 C 1.507651 2.523978 3.064154 3.695912 1.316132 7 H 1.084614 2.170546 2.716971 3.911091 2.637016 8 H 1.086068 2.164522 3.447296 4.489576 3.195443 9 H 2.164522 1.086068 2.134411 3.195443 4.489576 10 H 2.170546 1.084614 2.138730 2.637016 3.911092 11 H 2.831045 2.194848 1.077096 2.073336 3.872209 12 H 4.446406 3.487019 2.092080 1.073232 4.760802 13 H 3.888831 2.767316 2.092772 1.074762 4.516734 14 H 3.487019 4.446407 4.480049 4.760808 1.073232 15 H 2.767316 3.888832 3.838288 4.516736 1.074762 16 H 2.194848 2.831047 3.501172 3.872213 2.073336 6 7 8 9 10 6 C 0.000000 7 H 2.138730 0.000000 8 H 2.134412 1.752079 0.000000 9 H 3.447296 2.528902 2.422938 0.000000 10 H 2.716971 3.058780 2.528902 1.752079 0.000000 11 H 3.501168 2.587470 3.782092 2.539761 3.073293 12 H 4.480044 4.610071 5.425414 4.100204 3.707935 13 H 3.838285 4.468068 4.669219 3.503454 2.449649 14 H 2.092080 3.707935 4.100202 5.425416 4.610073 15 H 2.092772 2.449649 3.503454 4.669219 4.468068 16 H 1.077096 3.073293 2.539760 3.782093 2.587472 11 12 13 14 15 11 H 0.000000 12 H 2.417642 0.000000 13 H 3.043009 1.824222 0.000000 14 H 4.732095 5.211583 4.921294 0.000000 15 H 3.708528 4.921291 5.028056 1.824222 0.000000 16 H 4.176480 4.732095 3.708531 2.417642 3.043009 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 -0.756263 1.089831 -0.178007 2 6 0 0.756263 1.089831 0.178007 3 6 0 1.462185 -0.081006 -0.457468 4 6 0 2.101845 -1.024967 0.199781 5 6 0 -2.101845 -1.024967 -0.199781 6 6 0 -1.462183 -0.081006 0.457468 7 1 0 -0.872954 1.055548 -1.255780 8 1 0 -1.199253 2.017771 0.171608 9 1 0 1.199253 2.017771 -0.171608 10 1 0 0.872955 1.055548 1.255780 11 1 0 1.417853 -0.115046 -1.533113 12 1 0 2.587869 -1.837824 -0.305069 13 1 0 2.168202 -1.023595 1.272492 14 1 0 -2.587875 -1.837820 0.305069 15 1 0 -2.168203 -1.023594 -1.272492 16 1 0 -1.417856 -0.115043 1.533113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5273206 2.2899545 1.8323397 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 219.4720367095 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) = -231.691509496 A.U. after 12 cycles Convg = 0.3829D-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 0.000417648 -0.000757539 0.001705288 2 6 0.000864654 0.000017317 -0.001704956 3 6 -0.000101795 -0.000305806 0.002372445 4 6 -0.000665547 0.000656754 0.000099605 5 6 -0.000901844 0.000248066 -0.000100080 6 6 0.000213600 0.000241151 -0.002373004 7 1 -0.000182189 0.000159781 -0.000241819 8 1 -0.000307703 -0.000386751 -0.000099779 9 1 0.000180993 0.000459848 0.000099774 10 1 -0.000229464 0.000077899 0.000241825 11 1 0.000105640 -0.000292397 -0.000152973 12 1 0.000143536 0.000024819 -0.000205773 13 1 0.000121335 0.000088120 -0.000222195 14 1 0.000050446 -0.000136762 0.000206031 15 1 -0.000015508 -0.000149172 0.000222411 16 1 0.000306198 0.000054673 0.000153200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373004 RMS 0.000673944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003424464 RMS 0.000747132 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= 1.22D+00 RLast= 4.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00237 0.00384 0.01263 0.01671 Eigenvalues --- 0.02681 0.02681 0.02711 0.03082 0.04115 Eigenvalues --- 0.04610 0.05361 0.05730 0.08932 0.09252 Eigenvalues --- 0.12593 0.12691 0.13811 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16019 0.19757 0.21945 Eigenvalues --- 0.22000 0.27155 0.28519 0.29184 0.36702 Eigenvalues --- 0.36887 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37249 0.37328 0.40433 Eigenvalues --- 0.53930 0.624901000.000001000.000001000.00000 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=-2.39749383D-04. Quartic linear search produced a step of 0.33610. Iteration 1 RMS(Cart)= 0.10432308 RMS(Int)= 0.00424177 Iteration 2 RMS(Cart)= 0.00561601 RMS(Int)= 0.00001662 Iteration 3 RMS(Cart)= 0.00001128 RMS(Int)= 0.00001393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93637 0.00043 -0.00079 -0.00168 -0.00247 2.93390 R2 2.84905 0.00043 0.00116 0.00141 0.00257 2.85162 R3 2.04962 0.00009 -0.00011 0.00037 0.00026 2.04989 R4 2.05237 0.00028 -0.00040 0.00060 0.00020 2.05257 R5 2.84905 0.00043 0.00116 0.00141 0.00257 2.85162 R6 2.05237 0.00028 -0.00040 0.00060 0.00020 2.05257 R7 2.04962 0.00009 -0.00011 0.00037 0.00026 2.04989 R8 2.48713 -0.00091 0.00053 -0.00086 -0.00033 2.48680 R9 2.03542 -0.00017 0.00001 -0.00025 -0.00024 2.03518 R10 2.02812 0.00005 -0.00018 -0.00001 -0.00018 2.02793 R11 2.03101 -0.00017 0.00009 -0.00007 0.00002 2.03102 R12 2.48713 -0.00091 0.00053 -0.00086 -0.00033 2.48680 R13 2.02812 0.00005 -0.00018 -0.00001 -0.00018 2.02793 R14 2.03101 -0.00017 0.00009 -0.00007 0.00002 2.03102 R15 2.03542 -0.00017 0.00001 -0.00025 -0.00024 2.03518 A1 1.93820 0.00342 -0.00087 0.01174 0.01087 1.94908 A2 1.90964 -0.00063 0.00027 0.00056 0.00082 1.91046 A3 1.89999 -0.00114 0.00071 -0.00380 -0.00307 1.89692 A4 1.92188 -0.00101 -0.00103 -0.00254 -0.00360 1.91829 A5 1.91438 -0.00120 0.00008 -0.00559 -0.00551 1.90887 A6 1.87864 0.00046 0.00093 -0.00080 0.00012 1.87875 A7 1.93821 0.00342 -0.00087 0.01174 0.01087 1.94908 A8 1.89999 -0.00114 0.00071 -0.00380 -0.00307 1.89692 A9 1.90964 -0.00063 0.00027 0.00056 0.00082 1.91046 A10 1.91438 -0.00120 0.00008 -0.00559 -0.00551 1.90887 A11 1.92188 -0.00101 -0.00103 -0.00254 -0.00360 1.91829 A12 1.87864 0.00046 0.00093 -0.00080 0.00012 1.87875 A13 2.18226 0.00009 -0.00009 0.00027 0.00014 2.18241 A14 2.01109 0.00007 0.00006 -0.00010 -0.00007 2.01102 A15 2.08983 -0.00015 0.00012 -0.00018 -0.00009 2.08974 A16 2.12752 -0.00012 -0.00040 -0.00067 -0.00109 2.12643 A17 2.12647 0.00001 -0.00014 0.00052 0.00036 2.12683 A18 2.02919 0.00011 0.00055 0.00018 0.00071 2.02990 A19 2.12752 -0.00012 -0.00040 -0.00067 -0.00109 2.12643 A20 2.12647 0.00001 -0.00014 0.00052 0.00036 2.12683 A21 2.02919 0.00011 0.00055 0.00018 0.00071 2.02990 A22 2.18226 0.00009 -0.00009 0.00027 0.00014 2.18241 A23 2.01109 0.00007 0.00006 -0.00010 -0.00007 2.01102 A24 2.08983 -0.00015 0.00012 -0.00018 -0.00009 2.08974 D1 1.17571 0.00036 -0.01805 -0.06117 -0.07921 1.09650 D2 -2.99810 0.00027 -0.01804 -0.06321 -0.08125 -3.07935 D3 -0.94942 -0.00019 -0.01637 -0.06603 -0.08240 -1.03182 D4 -0.94942 -0.00019 -0.01637 -0.06603 -0.08240 -1.03182 D5 1.15995 -0.00027 -0.01635 -0.06807 -0.08443 1.07552 D6 -3.07455 -0.00073 -0.01468 -0.07089 -0.08558 3.12305 D7 -2.99810 0.00027 -0.01804 -0.06322 -0.08125 -3.07935 D8 -0.88872 0.00018 -0.01803 -0.06526 -0.08328 -0.97201 D9 1.15995 -0.00027 -0.01635 -0.06807 -0.08443 1.07552 D10 -2.09321 -0.00032 -0.04199 -0.04712 -0.08911 -2.18233 D11 1.04743 -0.00042 -0.03362 -0.06120 -0.09482 0.95261 D12 0.02475 0.00048 -0.04293 -0.04033 -0.08327 -0.05852 D13 -3.11779 0.00038 -0.03456 -0.05441 -0.08898 3.07642 D14 2.08910 -0.00029 -0.04237 -0.04624 -0.08860 2.00050 D15 -1.05345 -0.00040 -0.03400 -0.06031 -0.09430 -1.14775 D16 -2.09321 -0.00032 -0.04199 -0.04712 -0.08911 -2.18233 D17 1.04742 -0.00042 -0.03362 -0.06118 -0.09481 0.95261 D18 2.08910 -0.00030 -0.04237 -0.04624 -0.08860 2.00050 D19 -1.05345 -0.00040 -0.03401 -0.06030 -0.09429 -1.14775 D20 0.02476 0.00048 -0.04293 -0.04034 -0.08327 -0.05852 D21 -3.11779 0.00038 -0.03457 -0.05440 -0.08897 3.07642 D22 3.14138 -0.00024 0.00802 -0.01157 -0.00354 3.13784 D23 -0.00235 0.00012 0.00472 0.00186 0.00658 0.00423 D24 0.00079 -0.00013 -0.00069 0.00308 0.00239 0.00318 D25 3.14024 0.00022 -0.00399 0.01651 0.01251 -3.13043 D26 3.14139 -0.00024 0.00803 -0.01158 -0.00355 3.13784 D27 0.00079 -0.00013 -0.00069 0.00308 0.00239 0.00318 D28 -0.00235 0.00012 0.00472 0.00186 0.00658 0.00423 D29 3.14023 0.00022 -0.00400 0.01652 0.01252 -3.13043 Item Value Threshold Converged? Maximum Force 0.003424 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.313709 0.001800 NO RMS Displacement 0.103749 0.001200 NO Predicted change in Energy=-1.601127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166144 -0.005855 -0.002349 2 6 0 0.088144 -0.140958 1.542348 3 6 0 1.460196 -0.158093 2.170277 4 6 0 1.913916 -1.100383 2.969008 5 6 0 1.909913 -1.107305 -1.429014 6 6 0 0.867008 -1.185518 -0.630282 7 1 0 0.684867 0.911566 -0.259167 8 1 0 -0.843353 0.065206 -0.396864 9 1 0 -0.478144 0.697761 1.936865 10 1 0 -0.447003 -1.048896 1.799166 11 1 0 2.090761 0.677787 1.918182 12 1 0 2.902336 -1.062227 3.385170 13 1 0 1.317832 -1.954270 3.234888 14 1 0 2.371080 -1.982380 -1.845176 15 1 0 2.351358 -0.164137 -1.694895 16 1 0 0.458400 -2.149545 -0.378184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552554 0.000000 3 C 2.533388 1.509011 0.000000 4 C 3.616858 2.507847 1.315957 0.000000 5 C 2.507847 3.616858 3.749419 4.398029 0.000000 6 C 1.509011 2.533388 3.041481 3.749420 1.315957 7 H 1.084754 2.170101 2.765412 3.997450 2.635360 8 H 1.086174 2.161188 3.456358 4.504467 3.165531 9 H 2.161188 1.086174 2.131696 3.165531 4.504467 10 H 2.170101 1.084754 2.137443 2.635360 3.997450 11 H 2.803562 2.195921 1.076968 2.073016 3.797761 12 H 4.480843 3.487751 2.091217 1.073136 4.915618 13 H 3.949989 2.768561 2.092825 1.074771 4.777017 14 H 3.487751 4.480842 4.503509 4.915616 1.073136 15 H 2.768560 3.949989 3.966580 4.777018 1.074771 16 H 2.195921 2.803561 3.385872 3.797757 2.073017 6 7 8 9 10 6 C 0.000000 7 H 2.137443 0.000000 8 H 2.131696 1.752353 0.000000 9 H 3.456359 2.494166 2.445362 0.000000 10 H 2.765412 3.059620 2.494166 1.752353 0.000000 11 H 3.385875 2.602315 3.787311 2.569051 3.071783 12 H 4.503511 4.700449 5.441054 4.077106 3.705895 13 H 3.966580 4.563122 4.683869 3.455960 2.448601 14 H 2.091218 3.705895 4.077106 5.441054 4.700448 15 H 2.092825 2.448601 3.455960 4.683869 4.563122 16 H 1.076968 3.071783 2.569052 3.787310 2.602313 11 12 13 14 15 11 H 0.000000 12 H 2.416269 0.000000 13 H 3.042838 1.824549 0.000000 14 H 4.617135 5.337175 5.188177 0.000000 15 H 3.719015 5.188179 5.345607 1.824549 0.000000 16 H 3.991454 4.617133 3.719011 2.416269 3.042838 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 0.762765 1.079179 0.144207 2 6 0 -0.762765 1.079179 -0.144207 3 6 0 -1.446150 -0.117620 0.470425 4 6 0 -2.191190 -0.981696 -0.185341 5 6 0 2.191190 -0.981696 0.185341 6 6 0 1.446151 -0.117620 -0.470425 7 1 0 0.927896 1.088662 1.216276 8 1 0 1.193974 1.988959 -0.263389 9 1 0 -1.193974 1.988959 0.263389 10 1 0 -0.927896 1.088661 -1.216276 11 1 0 -1.284460 -0.245765 1.527447 12 1 0 -2.651202 -1.818615 0.304126 13 1 0 -2.366757 -0.892416 -1.241909 14 1 0 2.651200 -1.818617 -0.304125 15 1 0 2.366757 -0.892415 1.241909 16 1 0 1.284457 -0.245768 -1.527447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7492927 2.1922046 1.7859937 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 218.8247137145 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) = -231.691631148 A.U. after 13 cycles Convg = 0.2113D-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 0.000961600 -0.000509552 0.000950707 2 6 0.000922192 -0.000578150 -0.000950871 3 6 0.000185989 -0.000118007 -0.000030999 4 6 -0.000307156 0.000052655 -0.000523240 5 6 -0.000199148 0.000239666 0.000523278 6 6 0.000195536 -0.000102079 0.000031425 7 1 -0.000258428 0.000209683 -0.000230480 8 1 -0.000475525 0.000176494 0.000159537 9 1 -0.000390532 0.000323556 -0.000159539 10 1 -0.000310814 0.000118954 0.000230474 11 1 -0.000075176 0.000023563 0.000396724 12 1 0.000019434 0.000112268 0.000184803 13 1 0.000012303 0.000162463 0.000091071 14 1 -0.000087558 -0.000072963 -0.000184859 15 1 -0.000134595 -0.000091883 -0.000091131 16 1 -0.000058121 0.000053329 -0.000396899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961600 RMS 0.000365218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001004970 RMS 0.000296517 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.60D-01 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00371 0.01263 0.01722 Eigenvalues --- 0.02681 0.02682 0.02702 0.03270 0.04052 Eigenvalues --- 0.04571 0.05346 0.05649 0.09034 0.09406 Eigenvalues --- 0.12576 0.12661 0.13748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16027 0.19332 0.21960 Eigenvalues --- 0.22000 0.25565 0.27786 0.28519 0.35955 Eigenvalues --- 0.36833 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37244 0.37406 0.37585 Eigenvalues --- 0.53930 0.600091000.000001000.000001000.00000 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=-4.72640458D-05. Quartic linear search produced a step of -0.13948. Iteration 1 RMS(Cart)= 0.01767330 RMS(Int)= 0.00017695 Iteration 2 RMS(Cart)= 0.00021780 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93390 -0.00077 0.00034 -0.00274 -0.00239 2.93151 R2 2.85162 -0.00010 -0.00036 0.00013 -0.00023 2.85139 R3 2.04989 0.00011 -0.00004 0.00007 0.00003 2.04992 R4 2.05257 0.00040 -0.00003 0.00084 0.00081 2.05339 R5 2.85162 -0.00010 -0.00036 0.00013 -0.00023 2.85139 R6 2.05257 0.00040 -0.00003 0.00084 0.00081 2.05339 R7 2.04989 0.00011 -0.00004 0.00007 0.00003 2.04992 R8 2.48680 -0.00048 0.00005 -0.00026 -0.00022 2.48658 R9 2.03518 -0.00012 0.00003 -0.00043 -0.00039 2.03478 R10 2.02793 0.00009 0.00003 0.00020 0.00023 2.02816 R11 2.03102 -0.00011 0.00000 -0.00035 -0.00035 2.03067 R12 2.48680 -0.00048 0.00005 -0.00026 -0.00022 2.48658 R13 2.02793 0.00009 0.00003 0.00020 0.00023 2.02816 R14 2.03102 -0.00011 0.00000 -0.00035 -0.00035 2.03067 R15 2.03518 -0.00012 0.00003 -0.00043 -0.00039 2.03478 A1 1.94908 0.00100 -0.00152 0.00569 0.00416 1.95324 A2 1.91046 -0.00010 -0.00011 0.00104 0.00092 1.91138 A3 1.89692 -0.00061 0.00043 -0.00412 -0.00369 1.89323 A4 1.91829 -0.00021 0.00050 0.00077 0.00127 1.91956 A5 1.90887 -0.00015 0.00077 -0.00160 -0.00083 1.90804 A6 1.87875 0.00003 -0.00002 -0.00213 -0.00214 1.87661 A7 1.94908 0.00100 -0.00152 0.00569 0.00417 1.95324 A8 1.89692 -0.00061 0.00043 -0.00412 -0.00369 1.89323 A9 1.91046 -0.00010 -0.00011 0.00104 0.00092 1.91138 A10 1.90887 -0.00015 0.00077 -0.00160 -0.00083 1.90804 A11 1.91829 -0.00021 0.00050 0.00077 0.00127 1.91956 A12 1.87875 0.00003 -0.00002 -0.00213 -0.00214 1.87661 A13 2.18241 -0.00025 -0.00002 -0.00171 -0.00173 2.18068 A14 2.01102 0.00029 0.00001 0.00207 0.00207 2.01309 A15 2.08974 -0.00004 0.00001 -0.00032 -0.00032 2.08942 A16 2.12643 -0.00002 0.00015 -0.00036 -0.00021 2.12622 A17 2.12683 0.00001 -0.00005 -0.00007 -0.00013 2.12670 A18 2.02990 0.00001 -0.00010 0.00047 0.00036 2.03026 A19 2.12643 -0.00002 0.00015 -0.00036 -0.00021 2.12622 A20 2.12683 0.00001 -0.00005 -0.00007 -0.00013 2.12670 A21 2.02990 0.00001 -0.00010 0.00047 0.00036 2.03026 A22 2.18241 -0.00025 -0.00002 -0.00171 -0.00173 2.18068 A23 2.01102 0.00029 0.00001 0.00207 0.00207 2.01309 A24 2.08974 -0.00004 0.00001 -0.00032 -0.00032 2.08942 D1 1.09650 0.00024 0.01105 0.00160 0.01265 1.10915 D2 -3.07935 0.00028 0.01133 0.00045 0.01178 -3.06757 D3 -1.03182 -0.00009 0.01149 -0.00388 0.00762 -1.02420 D4 -1.03182 -0.00009 0.01149 -0.00388 0.00762 -1.02420 D5 1.07552 -0.00005 0.01178 -0.00503 0.00675 1.08227 D6 3.12305 -0.00042 0.01194 -0.00935 0.00259 3.12564 D7 -3.07935 0.00028 0.01133 0.00045 0.01178 -3.06757 D8 -0.97201 0.00032 0.01162 -0.00070 0.01091 -0.96110 D9 1.07552 -0.00005 0.01178 -0.00503 0.00675 1.08227 D10 -2.18233 -0.00027 0.01243 0.00686 0.01929 -2.16304 D11 0.95261 -0.00006 0.01323 0.01262 0.02585 0.97845 D12 -0.05852 0.00013 0.01161 0.01254 0.02415 -0.03437 D13 3.07642 0.00035 0.01241 0.01829 0.03071 3.10712 D14 2.00050 -0.00005 0.01236 0.00945 0.02180 2.02230 D15 -1.14775 0.00016 0.01315 0.01521 0.02836 -1.11939 D16 -2.18233 -0.00027 0.01243 0.00686 0.01929 -2.16304 D17 0.95261 -0.00006 0.01322 0.01262 0.02584 0.97845 D18 2.00050 -0.00005 0.01236 0.00945 0.02180 2.02230 D19 -1.14775 0.00016 0.01315 0.01520 0.02836 -1.11939 D20 -0.05852 0.00013 0.01161 0.01254 0.02415 -0.03437 D21 3.07642 0.00035 0.01241 0.01829 0.03070 3.10712 D22 3.13784 0.00028 0.00049 0.00621 0.00670 -3.13864 D23 0.00423 -0.00001 -0.00092 0.00130 0.00038 0.00461 D24 0.00318 0.00006 -0.00033 0.00021 -0.00012 0.00306 D25 -3.13043 -0.00024 -0.00175 -0.00470 -0.00644 -3.13687 D26 3.13784 0.00028 0.00050 0.00621 0.00671 -3.13864 D27 0.00318 0.00006 -0.00033 0.00021 -0.00012 0.00306 D28 0.00423 -0.00001 -0.00092 0.00130 0.00038 0.00461 D29 -3.13043 -0.00024 -0.00175 -0.00470 -0.00645 -3.13687 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.051322 0.001800 NO RMS Displacement 0.017701 0.001200 NO Predicted change in Energy=-2.835927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167251 -0.007990 -0.001842 2 6 0 0.090546 -0.140849 1.541841 3 6 0 1.460104 -0.148850 2.175081 4 6 0 1.921840 -1.098407 2.960307 5 6 0 1.912165 -1.115156 -1.420312 6 6 0 0.858958 -1.190061 -0.635084 7 1 0 0.686811 0.908230 -0.261311 8 1 0 -0.844210 0.067875 -0.391588 9 1 0 -0.480885 0.697169 1.931589 10 1 0 -0.443142 -1.048912 1.801311 11 1 0 2.079052 0.701758 1.945338 12 1 0 2.905601 -1.051588 3.386804 13 1 0 1.335475 -1.963995 3.208636 14 1 0 2.363499 -1.990526 -1.846811 15 1 0 2.368603 -0.174554 -1.668641 16 1 0 0.431785 -2.151389 -0.405342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551287 0.000000 3 C 2.535804 1.508889 0.000000 4 C 3.611360 2.506512 1.315842 0.000000 5 C 2.506512 3.611360 3.750327 4.380661 0.000000 6 C 1.508889 2.535804 3.056554 3.750327 1.315842 7 H 1.084770 2.169668 2.766118 3.991330 2.634173 8 H 1.086605 2.157657 3.456099 4.499605 3.171032 9 H 2.157657 1.086605 2.131308 3.171032 4.499606 10 H 2.169668 1.084770 2.138262 2.634173 3.991330 11 H 2.819616 2.197032 1.076759 2.072552 3.828397 12 H 4.480020 3.486814 2.091093 1.073256 4.909106 13 H 3.936734 2.766210 2.092492 1.074586 4.741335 14 H 3.486814 4.480021 4.514810 4.909106 1.073256 15 H 2.766210 3.936734 3.949712 4.741335 1.074586 16 H 2.197032 2.819616 3.424352 3.828397 2.072552 6 7 8 9 10 6 C 0.000000 7 H 2.138262 0.000000 8 H 2.131308 1.751341 0.000000 9 H 3.456099 2.493366 2.434166 0.000000 10 H 2.766118 3.059675 2.493366 1.751341 0.000000 11 H 3.424351 2.617301 3.795852 2.559978 3.073606 12 H 4.514810 4.698155 5.439718 4.079717 3.705116 13 H 3.949712 4.550932 4.673451 3.465805 2.445695 14 H 2.091093 3.705116 4.079717 5.439718 4.698155 15 H 2.092492 2.445695 3.465806 4.673450 4.550932 16 H 1.076759 3.073606 2.559978 3.795852 2.617302 11 12 13 14 15 11 H 0.000000 12 H 2.415622 0.000000 13 H 3.042214 1.824699 0.000000 14 H 4.659367 5.344737 5.158981 0.000000 15 H 3.729960 5.158980 5.296912 1.824699 0.000000 16 H 4.047176 4.659367 3.729961 2.415622 3.042214 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 0.761557 1.077849 0.147153 2 6 0 -0.761557 1.077849 -0.147153 3 6 0 -1.454283 -0.112223 0.469779 4 6 0 -2.181969 -0.986876 -0.191200 5 6 0 2.181970 -0.986876 0.191200 6 6 0 1.454283 -0.112223 -0.469779 7 1 0 0.923360 1.086006 1.219758 8 1 0 1.190009 1.991732 -0.255286 9 1 0 -1.190009 1.991732 0.255286 10 1 0 -0.923360 1.086006 -1.219758 11 1 0 -1.321427 -0.222944 1.532559 12 1 0 -2.655490 -1.815428 0.299878 13 1 0 -2.333638 -0.911862 -1.252381 14 1 0 2.655490 -1.815428 -0.299878 15 1 0 2.333637 -0.911863 1.252381 16 1 0 1.321428 -0.222944 -1.532559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7277024 2.1961004 1.7883664 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 218.8115366000 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) = -231.691662802 A.U. after 10 cycles Convg = 0.6255D-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 0.000366387 -0.000435359 0.000328129 2 6 0.000560210 -0.000099603 -0.000328109 3 6 -0.000260271 -0.000247323 0.000212379 4 6 -0.000138115 0.000309132 -0.000067668 5 6 -0.000336693 -0.000034960 0.000067774 6 6 0.000083990 0.000349075 -0.000212434 7 1 0.000013535 0.000071287 -0.000121437 8 1 -0.000197825 0.000066331 -0.000008542 9 1 -0.000156371 0.000138159 0.000008535 10 1 -0.000054965 -0.000047363 0.000121436 11 1 -0.000018146 0.000036932 -0.000004128 12 1 0.000030350 -0.000061621 -0.000013553 13 1 0.000040755 -0.000022344 -0.000003906 14 1 0.000068523 0.000004529 0.000013535 15 1 0.000039694 -0.000024118 0.000003860 16 1 -0.000041059 -0.000002753 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560210 RMS 0.000182238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000451347 RMS 0.000125959 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 6 7 8 Trust test= 1.12D+00 RLast= 9.35D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00237 0.00402 0.01262 0.01693 Eigenvalues --- 0.02681 0.02681 0.02701 0.03427 0.04021 Eigenvalues --- 0.04343 0.05261 0.05343 0.09071 0.09487 Eigenvalues --- 0.12400 0.12689 0.14178 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16036 0.18943 0.21961 Eigenvalues --- 0.22000 0.22426 0.27521 0.28519 0.35399 Eigenvalues --- 0.36789 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37265 0.37520 Eigenvalues --- 0.53930 0.586871000.000001000.000001000.00000 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=-5.78333365D-06. Quartic linear search produced a step of 0.17857. Iteration 1 RMS(Cart)= 0.00554578 RMS(Int)= 0.00001306 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00008 -0.00043 -0.00077 -0.00120 2.93031 R2 2.85139 -0.00026 -0.00004 -0.00113 -0.00118 2.85021 R3 2.04992 0.00010 0.00001 0.00027 0.00028 2.05019 R4 2.05339 0.00019 0.00015 0.00049 0.00064 2.05402 R5 2.85139 -0.00026 -0.00004 -0.00113 -0.00118 2.85021 R6 2.05339 0.00019 0.00015 0.00049 0.00064 2.05402 R7 2.04992 0.00010 0.00001 0.00027 0.00028 2.05019 R8 2.48658 -0.00024 -0.00004 -0.00015 -0.00019 2.48640 R9 2.03478 0.00002 -0.00007 0.00011 0.00004 2.03482 R10 2.02816 0.00002 0.00004 0.00002 0.00006 2.02822 R11 2.03067 -0.00001 -0.00006 0.00006 0.00000 2.03067 R12 2.48658 -0.00024 -0.00004 -0.00015 -0.00019 2.48640 R13 2.02816 0.00002 0.00004 0.00002 0.00006 2.02822 R14 2.03067 -0.00001 -0.00006 0.00006 0.00000 2.03067 R15 2.03478 0.00002 -0.00007 0.00011 0.00004 2.03482 A1 1.95324 0.00045 0.00074 0.00122 0.00196 1.95520 A2 1.91138 -0.00002 0.00016 0.00081 0.00097 1.91236 A3 1.89323 -0.00022 -0.00066 -0.00095 -0.00161 1.89162 A4 1.91956 -0.00015 0.00023 -0.00022 0.00000 1.91956 A5 1.90804 -0.00011 -0.00015 -0.00037 -0.00052 1.90752 A6 1.87661 0.00003 -0.00038 -0.00057 -0.00095 1.87566 A7 1.95324 0.00045 0.00074 0.00122 0.00196 1.95520 A8 1.89323 -0.00022 -0.00066 -0.00095 -0.00161 1.89162 A9 1.91138 -0.00002 0.00016 0.00081 0.00097 1.91236 A10 1.90804 -0.00011 -0.00015 -0.00037 -0.00052 1.90752 A11 1.91956 -0.00015 0.00023 -0.00022 0.00000 1.91956 A12 1.87661 0.00003 -0.00038 -0.00057 -0.00095 1.87566 A13 2.18068 0.00009 -0.00031 0.00038 0.00006 2.18074 A14 2.01309 -0.00007 0.00037 -0.00053 -0.00016 2.01293 A15 2.08942 -0.00001 -0.00006 0.00016 0.00010 2.08952 A16 2.12622 0.00003 -0.00004 0.00027 0.00023 2.12645 A17 2.12670 0.00002 -0.00002 0.00019 0.00017 2.12687 A18 2.03026 -0.00005 0.00006 -0.00047 -0.00041 2.02986 A19 2.12622 0.00003 -0.00004 0.00027 0.00023 2.12645 A20 2.12670 0.00002 -0.00002 0.00019 0.00017 2.12687 A21 2.03026 -0.00005 0.00006 -0.00047 -0.00041 2.02986 A22 2.18068 0.00009 -0.00031 0.00038 0.00006 2.18074 A23 2.01309 -0.00007 0.00037 -0.00053 -0.00016 2.01293 A24 2.08942 -0.00001 -0.00006 0.00016 0.00010 2.08952 D1 1.10915 0.00009 0.00226 0.00593 0.00819 1.11734 D2 -3.06757 0.00010 0.00210 0.00559 0.00769 -3.05987 D3 -1.02420 0.00000 0.00136 0.00482 0.00618 -1.01802 D4 -1.02420 0.00000 0.00136 0.00482 0.00618 -1.01802 D5 1.08227 0.00000 0.00121 0.00448 0.00568 1.08795 D6 3.12564 -0.00009 0.00046 0.00371 0.00417 3.12981 D7 -3.06757 0.00010 0.00210 0.00559 0.00769 -3.05987 D8 -0.96110 0.00010 0.00195 0.00525 0.00720 -0.95390 D9 1.08227 0.00000 0.00121 0.00448 0.00568 1.08795 D10 -2.16304 -0.00009 0.00344 -0.00223 0.00122 -2.16182 D11 0.97845 -0.00008 0.00462 -0.00255 0.00206 0.98052 D12 -0.03437 0.00008 0.00431 -0.00051 0.00380 -0.03057 D13 3.10712 0.00010 0.00548 -0.00084 0.00464 3.11177 D14 2.02230 -0.00004 0.00389 -0.00156 0.00233 2.02464 D15 -1.11939 -0.00002 0.00506 -0.00189 0.00318 -1.11621 D16 -2.16304 -0.00009 0.00344 -0.00223 0.00122 -2.16182 D17 0.97845 -0.00008 0.00461 -0.00255 0.00206 0.98052 D18 2.02230 -0.00004 0.00389 -0.00156 0.00233 2.02464 D19 -1.11939 -0.00002 0.00506 -0.00188 0.00318 -1.11621 D20 -0.03437 0.00008 0.00431 -0.00051 0.00380 -0.03057 D21 3.10712 0.00010 0.00548 -0.00084 0.00465 3.11177 D22 -3.13864 -0.00004 0.00120 -0.00213 -0.00094 -3.13958 D23 0.00461 0.00003 0.00007 0.00143 0.00150 0.00611 D24 0.00306 -0.00005 -0.00002 -0.00180 -0.00182 0.00124 D25 -3.13687 0.00002 -0.00115 0.00177 0.00062 -3.13626 D26 -3.13864 -0.00004 0.00120 -0.00213 -0.00094 -3.13958 D27 0.00306 -0.00005 -0.00002 -0.00179 -0.00182 0.00124 D28 0.00461 0.00003 0.00007 0.00143 0.00150 0.00611 D29 -3.13687 0.00002 -0.00115 0.00177 0.00062 -3.13626 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.014845 0.001800 NO RMS Displacement 0.005547 0.001200 NO Predicted change in Energy=-3.630852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170039 -0.008302 -0.001410 2 6 0 0.092210 -0.143108 1.541409 3 6 0 1.459285 -0.146497 2.178563 4 6 0 1.922853 -1.095675 2.963004 5 6 0 1.910306 -1.117399 -1.423009 6 6 0 0.856511 -1.190527 -0.638566 7 1 0 0.691592 0.907105 -0.260362 8 1 0 -0.841922 0.071668 -0.389975 9 1 0 -0.483026 0.693291 1.929976 10 1 0 -0.439778 -1.052490 1.800361 11 1 0 2.074740 0.707831 1.953194 12 1 0 2.905410 -1.046045 3.392035 13 1 0 1.340267 -1.965143 3.206630 14 1 0 2.358603 -1.993133 -1.852043 15 1 0 2.371993 -0.178130 -1.666636 16 1 0 0.424370 -2.150692 -0.413197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550652 0.000000 3 C 2.536441 1.508267 0.000000 4 C 3.611438 2.505907 1.315744 0.000000 5 C 2.505907 3.611439 3.757311 4.386084 0.000000 6 C 1.508267 2.536441 3.064237 3.757311 1.315744 7 H 1.084916 2.169927 2.765463 3.989639 2.633558 8 H 1.086942 2.156149 3.455509 4.499905 3.171088 9 H 2.156149 1.086942 2.130636 3.171088 4.499905 10 H 2.169927 1.084916 2.137826 2.633558 3.989639 11 H 2.821561 2.196381 1.076779 2.072539 3.841516 12 H 4.480473 3.486289 2.091167 1.073289 4.917314 13 H 3.935757 2.765939 2.092501 1.074586 4.741009 14 H 3.486289 4.480474 4.523783 4.917314 1.073289 15 H 2.765939 3.935757 3.952162 4.741010 1.074586 16 H 2.196381 2.821561 3.435849 3.841515 2.072539 6 7 8 9 10 6 C 0.000000 7 H 2.137826 0.000000 8 H 2.130636 1.751120 0.000000 9 H 3.455509 2.494599 2.428456 0.000000 10 H 2.765463 3.060489 2.494599 1.751120 0.000000 11 H 3.435850 2.617755 3.795005 2.557913 3.073253 12 H 4.523783 4.696360 5.440165 4.079756 3.704558 13 H 3.952161 4.548695 4.673983 3.467206 2.445217 14 H 2.091167 3.704558 4.079755 5.440165 4.696360 15 H 2.092501 2.445217 3.467205 4.673984 4.548695 16 H 1.076779 3.073253 2.557913 3.795005 2.617754 11 12 13 14 15 11 H 0.000000 12 H 2.415856 0.000000 13 H 3.042259 1.824497 0.000000 14 H 4.674998 5.356895 5.160228 0.000000 15 H 3.738509 5.160229 5.292125 1.824497 0.000000 16 H 4.061364 4.674997 3.738508 2.415856 3.042259 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 -0.760812 1.075321 -0.149314 2 6 0 0.760812 1.075321 0.149314 3 6 0 1.458567 -0.110295 -0.469008 4 6 0 2.184648 -0.986345 0.191692 5 6 0 -2.184648 -0.986345 -0.191692 6 6 0 -1.458567 -0.110295 0.469008 7 1 0 -0.920549 1.081346 -1.222390 8 1 0 -1.188352 1.991689 0.249336 9 1 0 1.188352 1.991690 -0.249336 10 1 0 0.920549 1.081345 1.222390 11 1 0 1.331714 -0.216131 -1.533038 12 1 0 2.661560 -1.812449 -0.300301 13 1 0 2.329988 -0.916544 1.254113 14 1 0 -2.661560 -1.812448 0.300301 15 1 0 -2.329989 -0.916543 -1.254113 16 1 0 -1.331714 -0.216132 1.533038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7390956 2.1899899 1.7856965 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 218.7723030939 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) = -231.691666592 A.U. after 14 cycles Convg = 0.1771D-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 -0.000085002 -0.000105363 -0.000054049 2 6 0.000048741 0.000126302 0.000054058 3 6 -0.000032046 -0.000148787 0.000166145 4 6 0.000053694 0.000076742 -0.000125496 5 6 -0.000039724 -0.000084861 0.000125341 6 6 0.000112855 0.000102145 -0.000166126 7 1 0.000013709 0.000007811 0.000027130 8 1 -0.000006648 0.000029156 -0.000025110 9 1 -0.000028571 -0.000008823 0.000025115 10 1 0.000000087 -0.000015779 -0.000027129 11 1 0.000020328 0.000008927 -0.000010042 12 1 -0.000014986 0.000009992 0.000030623 13 1 -0.000009985 0.000015979 0.000023468 14 1 -0.000016106 0.000007977 -0.000030571 15 1 -0.000018787 0.000000651 -0.000023408 16 1 0.000002442 -0.000022068 0.000010052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166145 RMS 0.000065125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128569 RMS 0.000041521 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 6 7 8 9 Trust test= 1.04D+00 RLast= 2.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00237 0.00390 0.01262 0.01740 Eigenvalues --- 0.02681 0.02681 0.02705 0.03469 0.04007 Eigenvalues --- 0.04548 0.05076 0.05340 0.09090 0.09526 Eigenvalues --- 0.12703 0.12925 0.14120 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.19327 0.20333 Eigenvalues --- 0.21961 0.22000 0.28105 0.28519 0.34608 Eigenvalues --- 0.36900 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37284 0.37659 Eigenvalues --- 0.53930 0.574931000.000001000.000001000.00000 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=-8.45173011D-07. Quartic linear search produced a step of 0.04521. Iteration 1 RMS(Cart)= 0.00190003 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93031 0.00013 -0.00005 0.00016 0.00010 2.93041 R2 2.85021 0.00005 -0.00005 0.00006 0.00000 2.85022 R3 2.05019 0.00001 0.00001 0.00005 0.00006 2.05026 R4 2.05402 0.00002 0.00003 0.00011 0.00014 2.05416 R5 2.85021 0.00005 -0.00005 0.00006 0.00000 2.85022 R6 2.05402 0.00002 0.00003 0.00011 0.00014 2.05416 R7 2.05019 0.00001 0.00001 0.00005 0.00006 2.05026 R8 2.48640 -0.00011 -0.00001 -0.00020 -0.00021 2.48619 R9 2.03482 0.00002 0.00000 0.00007 0.00007 2.03488 R10 2.02822 0.00000 0.00000 0.00000 0.00001 2.02823 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48640 -0.00011 -0.00001 -0.00020 -0.00021 2.48619 R13 2.02822 0.00000 0.00000 0.00000 0.00001 2.02823 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.03482 0.00002 0.00000 0.00007 0.00007 2.03488 A1 1.95520 0.00010 0.00009 0.00044 0.00052 1.95573 A2 1.91236 -0.00006 0.00004 -0.00040 -0.00036 1.91200 A3 1.89162 -0.00001 -0.00007 0.00015 0.00007 1.89169 A4 1.91956 -0.00001 0.00000 -0.00004 -0.00004 1.91951 A5 1.90752 -0.00004 -0.00002 0.00005 0.00003 1.90755 A6 1.87566 0.00001 -0.00004 -0.00021 -0.00025 1.87541 A7 1.95520 0.00010 0.00009 0.00044 0.00052 1.95573 A8 1.89162 -0.00001 -0.00007 0.00015 0.00007 1.89169 A9 1.91236 -0.00006 0.00004 -0.00040 -0.00036 1.91200 A10 1.90752 -0.00004 -0.00002 0.00005 0.00003 1.90755 A11 1.91956 -0.00001 0.00000 -0.00004 -0.00004 1.91951 A12 1.87566 0.00001 -0.00004 -0.00021 -0.00025 1.87541 A13 2.18074 0.00010 0.00000 0.00045 0.00045 2.18119 A14 2.01293 -0.00004 -0.00001 -0.00022 -0.00022 2.01270 A15 2.08952 -0.00006 0.00000 -0.00023 -0.00023 2.08929 A16 2.12645 0.00001 0.00001 0.00010 0.00011 2.12656 A17 2.12687 0.00000 0.00001 0.00002 0.00003 2.12689 A18 2.02986 -0.00001 -0.00002 -0.00011 -0.00013 2.02973 A19 2.12645 0.00001 0.00001 0.00010 0.00011 2.12656 A20 2.12687 0.00000 0.00001 0.00002 0.00003 2.12689 A21 2.02986 -0.00001 -0.00002 -0.00011 -0.00013 2.02973 A22 2.18074 0.00010 0.00000 0.00045 0.00045 2.18119 A23 2.01293 -0.00004 -0.00001 -0.00022 -0.00022 2.01270 A24 2.08952 -0.00006 0.00000 -0.00023 -0.00023 2.08929 D1 1.11734 0.00001 0.00037 0.00133 0.00170 1.11904 D2 -3.05987 0.00002 0.00035 0.00177 0.00211 -3.05776 D3 -1.01802 0.00000 0.00028 0.00137 0.00165 -1.01637 D4 -1.01802 0.00000 0.00028 0.00137 0.00165 -1.01637 D5 1.08795 0.00001 0.00026 0.00181 0.00207 1.09002 D6 3.12981 -0.00001 0.00019 0.00142 0.00161 3.13141 D7 -3.05987 0.00002 0.00035 0.00177 0.00211 -3.05776 D8 -0.95390 0.00003 0.00033 0.00220 0.00253 -0.95137 D9 1.08795 0.00001 0.00026 0.00181 0.00207 1.09002 D10 -2.16182 0.00001 0.00006 -0.00066 -0.00061 -2.16242 D11 0.98052 0.00001 0.00009 -0.00091 -0.00082 0.97970 D12 -0.03057 0.00000 0.00017 -0.00091 -0.00074 -0.03130 D13 3.11177 0.00000 0.00021 -0.00116 -0.00095 3.11082 D14 2.02464 -0.00002 0.00011 -0.00116 -0.00105 2.02358 D15 -1.11621 -0.00002 0.00014 -0.00141 -0.00127 -1.11748 D16 -2.16182 0.00001 0.00006 -0.00066 -0.00061 -2.16242 D17 0.98052 0.00001 0.00009 -0.00091 -0.00082 0.97970 D18 2.02464 -0.00002 0.00011 -0.00116 -0.00105 2.02358 D19 -1.11621 -0.00002 0.00014 -0.00141 -0.00127 -1.11748 D20 -0.03057 0.00000 0.00017 -0.00091 -0.00074 -0.03130 D21 3.11177 0.00000 0.00021 -0.00116 -0.00095 3.11082 D22 -3.13958 0.00003 -0.00004 0.00106 0.00101 -3.13856 D23 0.00611 -0.00003 0.00007 -0.00097 -0.00090 0.00521 D24 0.00124 0.00003 -0.00008 0.00132 0.00124 0.00248 D25 -3.13626 -0.00003 0.00003 -0.00071 -0.00068 -3.13694 D26 -3.13958 0.00003 -0.00004 0.00105 0.00101 -3.13856 D27 0.00124 0.00003 -0.00008 0.00132 0.00124 0.00248 D28 0.00611 -0.00003 0.00007 -0.00097 -0.00090 0.00521 D29 -3.13626 -0.00003 0.00003 -0.00070 -0.00068 -3.13693 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005871 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-4.296903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170905 -0.008268 -0.001390 2 6 0 0.092614 -0.143875 1.541389 3 6 0 1.459124 -0.146485 2.179764 4 6 0 1.922982 -1.094989 2.964667 5 6 0 1.909776 -1.117854 -1.424672 6 6 0 0.856419 -1.190393 -0.639768 7 1 0 0.693311 0.906975 -0.259343 8 1 0 -0.840922 0.073211 -0.390200 9 1 0 -0.483861 0.691653 1.930201 10 1 0 -0.438805 -1.053914 1.799343 11 1 0 2.074237 0.708184 1.954587 12 1 0 2.904843 -1.044037 3.395142 13 1 0 1.340727 -1.964553 3.208766 14 1 0 2.356580 -1.993646 -1.855149 15 1 0 2.371712 -0.178823 -1.668771 16 1 0 0.423812 -2.150432 -0.414591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550706 0.000000 3 C 2.536937 1.508270 0.000000 4 C 3.612234 2.506109 1.315635 0.000000 5 C 2.506109 3.612233 3.760134 4.389418 0.000000 6 C 1.508270 2.536937 3.066392 3.760134 1.315635 7 H 1.084950 2.169738 2.765049 3.989260 2.633953 8 H 1.087017 2.156306 3.455893 4.500999 3.170979 9 H 2.156306 1.087017 2.130716 3.170979 4.500999 10 H 2.169738 1.084950 2.137822 2.633953 3.989259 11 H 2.821670 2.196262 1.076814 2.072335 3.844587 12 H 4.481481 3.486448 2.091135 1.073292 4.922014 13 H 3.937085 2.766369 2.092423 1.074592 4.744414 14 H 3.486448 4.481480 4.527467 4.922013 1.073292 15 H 2.766369 3.937085 3.955387 4.744413 1.074592 16 H 2.196262 2.821670 3.437783 3.844587 2.072335 6 7 8 9 10 6 C 0.000000 7 H 2.137822 0.000000 8 H 2.130716 1.751045 0.000000 9 H 3.455893 2.495236 2.427802 0.000000 10 H 2.765049 3.060222 2.495236 1.751045 0.000000 11 H 3.437783 2.616861 3.794650 2.558268 3.073186 12 H 4.527468 4.696018 5.441307 4.079460 3.704951 13 H 3.955388 4.548912 4.675963 3.466884 2.445909 14 H 2.091135 3.704951 4.079460 5.441306 4.696018 15 H 2.092423 2.445909 3.466884 4.675963 4.548912 16 H 1.076814 3.073186 2.558268 3.794650 2.616861 11 12 13 14 15 11 H 0.000000 12 H 2.415654 0.000000 13 H 3.042125 1.824431 0.000000 14 H 4.679069 5.363572 5.164885 0.000000 15 H 3.742191 5.164885 5.295482 1.824431 0.000000 16 H 4.063077 4.679070 3.742192 2.415654 3.042125 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 0.760729 1.074665 0.149878 2 6 0 -0.760729 1.074665 -0.149878 3 6 0 -1.459822 -0.110072 0.468626 4 6 0 -2.186339 -0.986036 -0.191491 5 6 0 2.186339 -0.986036 0.191491 6 6 0 1.459822 -0.110071 -0.468626 7 1 0 0.919297 1.079869 1.223165 8 1 0 1.188439 1.991672 -0.247323 9 1 0 -1.188439 1.991672 0.247323 10 1 0 -0.919297 1.079869 -1.223165 11 1 0 -1.333317 -0.215441 1.532780 12 1 0 -2.664830 -1.810876 0.301095 13 1 0 -2.332012 -0.916569 -1.253895 14 1 0 2.664830 -1.810876 -0.301095 15 1 0 2.332011 -0.916570 1.253895 16 1 0 1.333317 -0.215441 -1.532780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439539 2.1870105 1.7841054 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 218.7424869770 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) = -231.691666942 A.U. after 14 cycles Convg = 0.1806D-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 -0.000030704 0.000061023 -0.000068859 2 6 -0.000068181 -0.000003944 0.000068830 3 6 0.000016032 0.000009794 -0.000045414 4 6 -0.000013246 0.000005391 0.000084656 5 6 -0.000011201 0.000008765 -0.000084529 6 6 -0.000000449 -0.000018784 0.000045440 7 1 0.000009405 -0.000003095 0.000002615 8 1 0.000034652 -0.000010732 0.000010606 9 1 0.000026626 -0.000024641 -0.000010607 10 1 0.000007383 -0.000006598 -0.000002615 11 1 0.000005592 0.000007447 0.000000763 12 1 0.000005475 -0.000003142 -0.000026457 13 1 0.000005455 -0.000010073 -0.000020106 14 1 0.000005421 -0.000003165 0.000026409 15 1 0.000011412 0.000000318 0.000020055 16 1 -0.000003672 -0.000008564 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084656 RMS 0.000030327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051802 RMS 0.000014451 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 6 7 8 9 10 Trust test= 8.14D-01 RLast= 7.39D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00237 0.00320 0.01262 0.01760 Eigenvalues --- 0.02681 0.02681 0.02699 0.04003 0.04285 Eigenvalues --- 0.04565 0.05340 0.05463 0.09095 0.09572 Eigenvalues --- 0.12706 0.12725 0.14232 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.19371 0.21191 Eigenvalues --- 0.21961 0.22000 0.28281 0.28519 0.33201 Eigenvalues --- 0.36889 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37342 0.37653 Eigenvalues --- 0.53930 0.583471000.000001000.000001000.00000 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=-1.34680028D-07. Quartic linear search produced a step of -0.15671. Iteration 1 RMS(Cart)= 0.00067116 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93041 0.00005 -0.00002 0.00014 0.00012 2.93053 R2 2.85022 0.00001 0.00000 0.00009 0.00009 2.85031 R3 2.05026 0.00000 -0.00001 0.00000 -0.00001 2.05025 R4 2.05416 -0.00004 -0.00002 -0.00006 -0.00009 2.05408 R5 2.85022 0.00001 0.00000 0.00009 0.00009 2.85031 R6 2.05416 -0.00004 -0.00002 -0.00006 -0.00009 2.05408 R7 2.05026 0.00000 -0.00001 0.00000 -0.00001 2.05025 R8 2.48619 0.00003 0.00003 0.00001 0.00005 2.48624 R9 2.03488 0.00001 -0.00001 0.00003 0.00002 2.03490 R10 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48619 0.00003 0.00003 0.00001 0.00005 2.48624 R13 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03488 0.00001 -0.00001 0.00003 0.00002 2.03490 A1 1.95573 -0.00003 -0.00008 -0.00008 -0.00016 1.95557 A2 1.91200 0.00001 0.00006 -0.00005 0.00000 1.91200 A3 1.89169 0.00001 -0.00001 0.00006 0.00004 1.89174 A4 1.91951 0.00001 0.00001 0.00006 0.00006 1.91958 A5 1.90755 0.00000 0.00000 -0.00002 -0.00002 1.90753 A6 1.87541 0.00000 0.00004 0.00004 0.00008 1.87549 A7 1.95573 -0.00003 -0.00008 -0.00008 -0.00016 1.95557 A8 1.89169 0.00001 -0.00001 0.00006 0.00004 1.89174 A9 1.91200 0.00001 0.00006 -0.00005 0.00000 1.91200 A10 1.90755 0.00000 0.00000 -0.00002 -0.00002 1.90753 A11 1.91951 0.00001 0.00001 0.00006 0.00006 1.91958 A12 1.87541 0.00000 0.00004 0.00004 0.00008 1.87549 A13 2.18119 0.00000 -0.00007 0.00009 0.00002 2.18121 A14 2.01270 0.00000 0.00003 -0.00001 0.00002 2.01273 A15 2.08929 0.00000 0.00004 -0.00008 -0.00004 2.08925 A16 2.12656 -0.00001 -0.00002 -0.00005 -0.00007 2.12650 A17 2.12689 0.00000 0.00000 0.00000 -0.00001 2.12689 A18 2.02973 0.00001 0.00002 0.00005 0.00007 2.02980 A19 2.12656 -0.00001 -0.00002 -0.00005 -0.00007 2.12650 A20 2.12689 0.00000 0.00000 0.00000 -0.00001 2.12689 A21 2.02973 0.00001 0.00002 0.00005 0.00007 2.02980 A22 2.18119 0.00000 -0.00007 0.00009 0.00002 2.18121 A23 2.01270 0.00000 0.00003 -0.00001 0.00002 2.01273 A24 2.08929 0.00000 0.00004 -0.00008 -0.00004 2.08925 D1 1.11904 0.00001 -0.00027 0.00141 0.00114 1.12018 D2 -3.05776 0.00000 -0.00033 0.00138 0.00105 -3.05671 D3 -1.01637 0.00001 -0.00026 0.00143 0.00117 -1.01520 D4 -1.01637 0.00001 -0.00026 0.00143 0.00117 -1.01520 D5 1.09002 0.00000 -0.00032 0.00140 0.00107 1.09109 D6 3.13141 0.00001 -0.00025 0.00144 0.00119 3.13261 D7 -3.05776 0.00000 -0.00033 0.00138 0.00105 -3.05671 D8 -0.95137 -0.00001 -0.00040 0.00135 0.00095 -0.95042 D9 1.09002 0.00000 -0.00032 0.00140 0.00107 1.09109 D10 -2.16242 -0.00001 0.00009 -0.00065 -0.00056 -2.16298 D11 0.97970 0.00000 0.00013 -0.00045 -0.00032 0.97938 D12 -0.03130 -0.00001 0.00012 -0.00073 -0.00062 -0.03192 D13 3.11082 0.00000 0.00015 -0.00053 -0.00038 3.11044 D14 2.02358 0.00000 0.00017 -0.00067 -0.00050 2.02308 D15 -1.11748 0.00000 0.00020 -0.00046 -0.00026 -1.11774 D16 -2.16242 -0.00001 0.00010 -0.00065 -0.00056 -2.16298 D17 0.97970 0.00000 0.00013 -0.00045 -0.00032 0.97938 D18 2.02358 0.00000 0.00017 -0.00066 -0.00050 2.02308 D19 -1.11748 0.00000 0.00020 -0.00046 -0.00026 -1.11774 D20 -0.03130 -0.00001 0.00012 -0.00073 -0.00062 -0.03192 D21 3.11082 0.00000 0.00015 -0.00053 -0.00038 3.11044 D22 -3.13856 -0.00002 -0.00016 -0.00015 -0.00031 -3.13887 D23 0.00521 0.00002 0.00014 0.00048 0.00062 0.00582 D24 0.00248 -0.00002 -0.00019 -0.00037 -0.00056 0.00192 D25 -3.13694 0.00002 0.00011 0.00026 0.00037 -3.13657 D26 -3.13856 -0.00002 -0.00016 -0.00015 -0.00031 -3.13887 D27 0.00248 -0.00002 -0.00019 -0.00037 -0.00056 0.00192 D28 0.00521 0.00002 0.00014 0.00048 0.00062 0.00582 D29 -3.13693 0.00002 0.00011 0.00026 0.00036 -3.13657 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-7.988605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,7) 1.085 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R6 R(2,9) 1.087 -DE/DX = 0.0 ! ! R7 R(2,10) 1.085 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3156 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.055 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5495 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.386 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.98 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.2944 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.453 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.055 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.386 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.5495 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.2944 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.98 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.453 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9732 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.3194 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.7075 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8432 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.862 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2947 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8432 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.862 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2947 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9732 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.3194 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.7075 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.116 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -175.1968 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -58.2336 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.2336 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 62.4536 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 179.4167 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -175.1968 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -54.5096 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 62.4536 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -123.8978 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 56.1324 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -1.7936 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 178.2367 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 115.9429 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -64.0269 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -123.8978 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 56.1325 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 115.9428 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -64.0269 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) -1.7936 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) 178.2367 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -179.8264 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 0.2984 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1421 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.7332 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.8265 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.142 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.2984 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -179.7331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170905 -0.008268 -0.001390 2 6 0 0.092614 -0.143875 1.541389 3 6 0 1.459124 -0.146485 2.179764 4 6 0 1.922982 -1.094989 2.964667 5 6 0 1.909776 -1.117854 -1.424672 6 6 0 0.856419 -1.190393 -0.639768 7 1 0 0.693311 0.906975 -0.259343 8 1 0 -0.840922 0.073211 -0.390200 9 1 0 -0.483861 0.691653 1.930201 10 1 0 -0.438805 -1.053914 1.799343 11 1 0 2.074237 0.708184 1.954587 12 1 0 2.904843 -1.044037 3.395142 13 1 0 1.340727 -1.964553 3.208766 14 1 0 2.356580 -1.993646 -1.855149 15 1 0 2.371712 -0.178823 -1.668771 16 1 0 0.423812 -2.150432 -0.414591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550706 0.000000 3 C 2.536937 1.508270 0.000000 4 C 3.612234 2.506109 1.315635 0.000000 5 C 2.506109 3.612233 3.760134 4.389418 0.000000 6 C 1.508270 2.536937 3.066392 3.760134 1.315635 7 H 1.084950 2.169738 2.765049 3.989260 2.633953 8 H 1.087017 2.156306 3.455893 4.500999 3.170979 9 H 2.156306 1.087017 2.130716 3.170979 4.500999 10 H 2.169738 1.084950 2.137822 2.633953 3.989259 11 H 2.821670 2.196262 1.076814 2.072335 3.844587 12 H 4.481481 3.486448 2.091135 1.073292 4.922014 13 H 3.937085 2.766369 2.092423 1.074592 4.744414 14 H 3.486448 4.481480 4.527467 4.922013 1.073292 15 H 2.766369 3.937085 3.955387 4.744413 1.074592 16 H 2.196262 2.821670 3.437783 3.844587 2.072335 6 7 8 9 10 6 C 0.000000 7 H 2.137822 0.000000 8 H 2.130716 1.751045 0.000000 9 H 3.455893 2.495236 2.427802 0.000000 10 H 2.765049 3.060222 2.495236 1.751045 0.000000 11 H 3.437783 2.616861 3.794650 2.558268 3.073186 12 H 4.527468 4.696018 5.441307 4.079460 3.704951 13 H 3.955388 4.548912 4.675963 3.466884 2.445909 14 H 2.091135 3.704951 4.079460 5.441306 4.696018 15 H 2.092423 2.445909 3.466884 4.675963 4.548912 16 H 1.076814 3.073186 2.558268 3.794650 2.616861 11 12 13 14 15 11 H 0.000000 12 H 2.415654 0.000000 13 H 3.042125 1.824431 0.000000 14 H 4.679069 5.363572 5.164885 0.000000 15 H 3.742191 5.164885 5.295482 1.824431 0.000000 16 H 4.063077 4.679070 3.742192 2.415654 3.042125 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 0.760729 1.074665 0.149878 2 6 0 -0.760729 1.074665 -0.149878 3 6 0 -1.459822 -0.110072 0.468626 4 6 0 -2.186339 -0.986036 -0.191491 5 6 0 2.186339 -0.986036 0.191491 6 6 0 1.459822 -0.110071 -0.468626 7 1 0 0.919297 1.079869 1.223165 8 1 0 1.188439 1.991672 -0.247323 9 1 0 -1.188439 1.991672 0.247323 10 1 0 -0.919297 1.079869 -1.223165 11 1 0 -1.333317 -0.215441 1.532780 12 1 0 -2.664830 -1.810876 0.301095 13 1 0 -2.332012 -0.916569 -1.253895 14 1 0 2.664830 -1.810876 -0.301095 15 1 0 2.332011 -0.916570 1.253895 16 1 0 1.333317 -0.215441 -1.532780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439539 2.1870105 1.7841054 ********************************************************************** 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 -- -11.16996 -11.16967 -11.16879 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09909 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75870 -0.75496 -0.64666 -0.63628 -0.59997 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52383 -0.50001 -0.47372 Alpha occ. eigenvalues -- -0.46621 -0.36010 -0.35783 Alpha virt. eigenvalues -- 0.19006 0.19675 0.28446 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35705 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38907 0.44026 0.50061 0.52810 Alpha virt. eigenvalues -- 0.59283 0.61876 0.84677 0.90495 0.93239 Alpha virt. eigenvalues -- 0.94757 0.94782 1.01704 1.02388 1.05188 Alpha virt. eigenvalues -- 1.08800 1.09203 1.12178 1.12278 1.14999 Alpha virt. eigenvalues -- 1.19762 1.22996 1.27925 1.30671 1.34602 Alpha virt. eigenvalues -- 1.35054 1.37259 1.40328 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46230 1.48723 1.62128 1.62819 1.65813 Alpha virt. eigenvalues -- 1.72969 1.76960 1.97845 2.18703 2.25547 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458665 0.248366 -0.090279 0.000845 -0.078364 0.267101 2 C 0.248366 5.458665 0.267101 -0.078364 0.000845 -0.090279 3 C -0.090279 0.267101 5.266729 0.549009 0.000698 0.001749 4 C 0.000845 -0.078364 0.549009 5.187640 -0.000064 0.000698 5 C -0.078364 0.000845 0.000698 -0.000064 5.187640 0.549009 6 C 0.267101 -0.090279 0.001749 0.000698 0.549009 5.266729 7 H 0.391228 -0.041213 -0.001253 0.000080 0.001954 -0.050539 8 H 0.387702 -0.045039 0.003923 -0.000049 0.000535 -0.048809 9 H -0.045039 0.387702 -0.048809 0.000535 -0.000049 0.003923 10 H -0.041213 0.391228 -0.050539 0.001954 0.000080 -0.001253 11 H -0.000399 -0.041261 0.398152 -0.040201 0.000060 0.000185 12 H -0.000071 0.002631 -0.051138 0.396371 0.000004 0.000006 13 H 0.000001 -0.001965 -0.055074 0.399981 0.000000 0.000027 14 H 0.002631 -0.000071 0.000006 0.000004 0.396371 -0.051138 15 H -0.001965 0.000001 0.000027 0.000000 0.399981 -0.055074 16 H -0.041261 -0.000399 0.000185 0.000060 -0.040201 0.398152 7 8 9 10 11 12 1 C 0.391228 0.387702 -0.045039 -0.041213 -0.000399 -0.000071 2 C -0.041213 -0.045039 0.387702 0.391228 -0.041261 0.002631 3 C -0.001253 0.003923 -0.048809 -0.050539 0.398152 -0.051138 4 C 0.000080 -0.000049 0.000535 0.001954 -0.040201 0.396371 5 C 0.001954 0.000535 -0.000049 0.000080 0.000060 0.000004 6 C -0.050539 -0.048809 0.003923 -0.001253 0.000185 0.000006 7 H 0.501039 -0.023231 -0.001301 0.002910 0.001942 0.000001 8 H -0.023231 0.503853 -0.001406 -0.001301 -0.000024 0.000001 9 H -0.001301 -0.001406 0.503853 -0.023231 -0.000156 -0.000064 10 H 0.002910 -0.001301 -0.023231 0.501039 0.002268 0.000056 11 H 0.001942 -0.000024 -0.000156 0.002268 0.461011 -0.002165 12 H 0.000001 0.000001 -0.000064 0.000056 -0.002165 0.467188 13 H 0.000004 0.000000 0.000080 0.002360 0.002328 -0.021823 14 H 0.000056 -0.000064 0.000001 0.000001 0.000001 0.000000 15 H 0.002360 0.000080 0.000000 0.000004 0.000028 0.000000 16 H 0.002268 -0.000156 -0.000024 0.001942 0.000019 0.000001 13 14 15 16 1 C 0.000001 0.002631 -0.001965 -0.041261 2 C -0.001965 -0.000071 0.000001 -0.000399 3 C -0.055074 0.000006 0.000027 0.000185 4 C 0.399981 0.000004 0.000000 0.000060 5 C 0.000000 0.396371 0.399981 -0.040201 6 C 0.000027 -0.051138 -0.055074 0.398152 7 H 0.000004 0.000056 0.002360 0.002268 8 H 0.000000 -0.000064 0.000080 -0.000156 9 H 0.000080 0.000001 0.000000 -0.000024 10 H 0.002360 0.000001 0.000004 0.001942 11 H 0.002328 0.000001 0.000028 0.000019 12 H -0.021823 0.000000 0.000000 0.000001 13 H 0.472017 0.000000 0.000000 0.000028 14 H 0.000000 0.467188 -0.021823 -0.002165 15 H 0.000000 -0.021823 0.472017 0.002328 16 H 0.000028 -0.002165 0.002328 0.461011 Mulliken atomic charges: 1 1 C -0.457948 2 C -0.457948 3 C -0.190485 4 C -0.418499 5 C -0.418499 6 C -0.190485 7 H 0.213695 8 H 0.223986 9 H 0.223986 10 H 0.213695 11 H 0.218213 12 H 0.209002 13 H 0.202036 14 H 0.209002 15 H 0.202036 16 H 0.218213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020268 2 C -0.020268 3 C 0.027728 4 C -0.007460 5 C -0.007460 6 C 0.027728 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.7595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7304 YY= -38.3913 ZZ= -36.3687 XY= 0.0000 XZ= 0.6204 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9002 YY= 0.4388 ZZ= 2.4615 XY= 0.0000 XZ= 0.6204 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2395 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2180 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8650 YYZ= 0.0000 XYZ= 0.3102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.9847 YYYY= -250.3384 ZZZZ= -92.9482 XXXY= 0.0000 XXXZ= 8.4653 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2517 ZZZY= 0.0000 XXYY= -136.6526 XXZZ= -121.0040 YYZZ= -59.6751 XXYZ= 0.0000 YYXZ= -3.8729 ZZXY= 0.0000 N-N= 2.187424869770D+02 E-N=-9.757362752129D+02 KE= 2.312795526940D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.55070576 B2=1.50826961 B3=1.31563502 B4=2.50610897 B5=1.31563502 B6=1.08495022 B7=1.0870172 B8=1.08701719 B9=1.08495022 B10=1.07681435 B11=1.07329247 B12=1.07459185 B13=1.07329247 B14=1.07459185 B15=1.07681435 A1=112.05496712 A2=124.97315998 A3=124.14815138 A4=29.5483486 A5=109.9799862 A6=109.29441924 A7=108.38595976 A8=109.54945155 A9=115.31936157 A10=121.84315799 A11=121.86201994 A12=151.39127682 A13=92.31399682 A14=119.70747124 D1=-123.89781846 D2=38.55685134 D3=68.3666405 D4=-1.79355954 D5=115.94285473 D6=-175.19677283 D7=-58.23362442 D8=56.13246408 D9=-179.82642112 D10=0.2983526 D11=0.30782169 D12=-179.74635928 D13=179.96851864 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1709051487,-0.0082677 843,-0.0013903737|C,0.0926142884,-0.1438751957,1.5413894336|C,1.459123 6351,-0.1464853161,2.1797644185|C,1.9229821977,-1.09498903,2.964666601 2|C,1.9097755738,-1.1178536208,-1.424672177|C,0.8564194131,-1.19039349 88,-0.6397681898|H,0.6933110609,0.9069749406,-0.2593434632|H,-0.840922 2684,0.073210762,-0.390199976|H,-0.4838614574,0.6916530862,1.930201194 3|H,-0.4388053094,-1.0539138678,1.7993425408|H,2.0742368334,0.70818415 12,1.9545867006|H,2.9048433034,-1.0440367291,3.3951423265|H,1.34072682 78,-1.9645531795,3.2087659937|H,2.3565802832,-1.9936458403,-1.85514895 82|H,2.3717122649,-0.1788232183,-1.6687705907|H,0.4238115329,-2.150432 3496,-0.4145905364||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6916669 |RMSD=1.806e-009|RMSF=3.033e-005|Thermal=0.|Dipole=-0.1297577,0.074915 8,0.0000008|PG=C01 [X(C6H10)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 11:45:40 2009.