Entering Link 1 = C:\G03W\l1.exe PID= 3080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\anti_reactant.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- cope rearrangement tutorial anti reactant ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.89678 1.47016 0.12317 H -2.95757 1.5999 0.17606 H -1.44007 1.91184 0.98412 C -1.56497 -0.03306 0.08036 H -0.50418 -0.1628 0.02748 H -2.02168 -0.47474 -0.78059 C -1.35916 2.15096 -1.14926 H -0.48756 1.76477 -1.63513 C -2.10259 -0.71386 1.35279 H -2.16942 -0.16223 2.2672 C -1.98998 3.23919 -1.65362 H -2.86158 3.62539 -1.16776 H -1.61644 3.71222 -2.53771 C -2.49105 -2.01162 1.3144 H -2.42422 -2.56325 0.39999 H -2.86459 -2.48465 2.19849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -0.0001 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.0001 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896781 1.470160 0.123174 2 1 0 -2.957569 1.599898 0.176061 3 1 0 -1.440073 1.911843 0.984123 4 6 0 -1.564973 -0.033060 0.080363 5 1 0 -0.504185 -0.162798 0.027475 6 1 0 -2.021680 -0.474744 -0.780587 7 6 0 -1.359165 2.150960 -1.149257 8 1 0 -0.487564 1.764767 -1.635125 9 6 0 -2.102589 -0.713861 1.352793 10 1 0 -2.169416 -0.162234 2.267201 11 6 0 -1.989981 3.239194 -1.653623 12 1 0 -2.861582 3.625385 -1.167756 13 1 0 -1.616441 3.712218 -2.537714 14 6 0 -2.491052 -2.011624 1.314396 15 1 0 -2.424225 -2.563251 0.399989 16 1 0 -2.864590 -2.484647 2.198488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.790944 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 2.790944 11 C 2.509019 2.640315 3.003658 3.727598 4.075197 12 H 2.691159 2.432624 3.096368 4.077159 4.619116 13 H 3.490808 3.691219 3.959266 4.569911 4.778395 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.077159 4.203142 4.619116 2.691159 3.096368 16 H 4.569911 4.558768 4.778395 3.490808 3.959267 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.204707 4.665845 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.967682 5.193724 12 H 4.203141 2.105120 3.052261 5.075263 5.159853 13 H 4.558768 2.105120 2.425200 5.912915 6.197126 14 C 2.640315 4.967682 5.193724 1.355200 2.105120 15 H 2.432624 5.075264 5.159853 2.105120 3.052261 16 H 3.691218 5.912915 6.197126 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.170433 6.954571 0.000000 15 H 6.170434 6.399088 6.975968 1.070000 0.000000 16 H 6.954571 6.975966 7.898774 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609191 -0.470942 0.204111 2 1 0 -0.582871 -1.088146 -0.669540 3 1 0 -0.582871 -1.088145 1.077763 4 6 0 0.609191 0.470942 0.204111 5 1 0 0.582871 1.088146 1.077762 6 1 0 0.582871 1.088146 -0.669541 7 6 0 -1.903335 0.363799 0.204111 8 1 0 -1.917937 1.328173 0.667434 9 6 0 1.903335 -0.363798 0.204111 10 1 0 1.917937 -1.328173 0.667435 11 6 0 -3.023687 -0.123051 -0.382708 12 1 0 -3.009084 -1.087425 -0.846033 13 1 0 -3.922865 0.456930 -0.382707 14 6 0 3.023687 0.123051 -0.382708 15 1 0 3.009085 1.087425 -0.846031 16 1 0 3.922865 -0.456931 -0.382708 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999511 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228521524 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) = -231.680423485 A.U. after 11 cycles Convg = 0.7529D-08 -V/T = 2.0024 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.390348 0.385055 0.235495 -0.047788 -0.043420 2 H 0.390348 0.482023 -0.022764 -0.043420 0.003161 -0.001327 3 H 0.385055 -0.022764 0.500974 -0.047788 -0.001736 0.003161 4 C 0.235495 -0.043420 -0.047788 5.451894 0.385055 0.390349 5 H -0.047788 0.003161 -0.001736 0.385055 0.500974 -0.022764 6 H -0.043420 -0.001327 0.003161 0.390349 -0.022764 0.482023 7 C 0.277474 -0.044267 -0.046700 -0.079922 -0.000954 0.000213 8 H -0.032732 0.001708 0.001077 -0.002079 0.001798 0.000480 9 C -0.079922 0.000213 -0.000954 0.277474 -0.046700 -0.044267 10 H -0.002079 0.000480 0.001798 -0.032732 0.001077 0.001708 11 C -0.085221 -0.000123 -0.001315 0.002988 0.000064 0.000156 12 H -0.001515 0.001594 0.000265 0.000022 0.000001 0.000007 13 H 0.002660 0.000062 -0.000060 -0.000073 0.000001 -0.000003 14 C 0.002988 0.000156 0.000064 -0.085221 -0.001315 -0.000123 15 H 0.000022 0.000007 0.000001 -0.001515 0.000265 0.001594 16 H -0.000073 -0.000003 0.000001 0.002660 -0.000060 0.000062 7 8 9 10 11 12 1 C 0.277474 -0.032732 -0.079922 -0.002079 -0.085221 -0.001515 2 H -0.044267 0.001708 0.000213 0.000480 -0.000123 0.001594 3 H -0.046700 0.001077 -0.000954 0.001798 -0.001315 0.000265 4 C -0.079922 -0.002079 0.277474 -0.032732 0.002988 0.000022 5 H -0.000954 0.001798 -0.046700 0.001077 0.000064 0.000001 6 H 0.000213 0.000480 -0.044267 0.001708 0.000156 0.000007 7 C 5.279350 0.398170 0.004623 0.000011 0.540279 -0.054058 8 H 0.398170 0.446715 0.000011 0.000002 -0.038747 0.001977 9 C 0.004623 0.000011 5.279350 0.398170 -0.000070 0.000000 10 H 0.000011 0.000002 0.398170 0.446715 -0.000001 0.000000 11 C 0.540279 -0.038747 -0.000070 -0.000001 5.213507 0.400240 12 H -0.054058 0.001977 0.000000 0.000000 0.400240 0.462601 13 H -0.051098 -0.001298 0.000000 0.000000 0.393695 -0.018942 14 C -0.000070 -0.000001 0.540279 -0.038747 0.000000 0.000000 15 H 0.000000 0.000000 -0.054058 0.001977 0.000000 0.000000 16 H 0.000000 0.000000 -0.051098 -0.001298 0.000000 0.000000 13 14 15 16 1 C 0.002660 0.002988 0.000022 -0.000073 2 H 0.000062 0.000156 0.000007 -0.000003 3 H -0.000060 0.000064 0.000001 0.000001 4 C -0.000073 -0.085221 -0.001515 0.002660 5 H 0.000001 -0.001315 0.000265 -0.000060 6 H -0.000003 -0.000123 0.001594 0.000062 7 C -0.051098 -0.000070 0.000000 0.000000 8 H -0.001298 -0.000001 0.000000 0.000000 9 C 0.000000 0.540279 -0.054058 -0.051098 10 H 0.000000 -0.038747 0.001977 -0.001298 11 C 0.393695 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465166 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.400240 0.393695 15 H 0.000000 0.400240 0.462601 -0.018942 16 H 0.000000 0.393695 -0.018942 0.465166 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.232151 3 H 0.228921 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.207809 13 H 0.209889 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 H 0.000000 3 H 0.000000 4 C 0.007886 5 H 0.000000 6 H 0.000000 7 C -0.000132 8 H 0.000000 9 C -0.000132 10 H 0.000000 11 C -0.007755 12 H 0.000000 13 H 0.000000 14 C -0.007755 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= 0.0000 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228521524D+02 E-N=-9.601092191817D+02 KE= 2.311245366338D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020811779 -0.006285344 -0.030213720 2 1 -0.008522675 0.002959137 0.001649222 3 1 0.004098311 0.004329138 0.009555318 4 6 -0.015635990 0.007349262 0.032969780 5 1 0.011102077 -0.001204443 -0.001461170 6 1 -0.002091467 -0.005141041 -0.007301208 7 6 -0.041016603 0.045066862 -0.002242490 8 1 0.003244307 -0.003290245 0.002026429 9 6 -0.008683576 -0.055283533 -0.024222694 10 1 0.002257165 0.004421202 0.000903107 11 6 0.030280821 -0.043211346 0.013397995 12 1 -0.002349728 0.003862091 -0.002656410 13 1 -0.003023153 0.004800087 -0.001309728 14 6 0.012760737 0.052059194 0.009521492 15 1 -0.002131183 -0.004783156 0.000270367 16 1 -0.001100823 -0.005647867 -0.000886291 ------------------------------------------------------------------- Cartesian Forces: Max 0.055283533 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847561 RMS 0.009129283 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52241005D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859777 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A4 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D3 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D4 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D5 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D7 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D8 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D9 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D11 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D12 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D13 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D19 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D20 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D21 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D22 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D23 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D24 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D25 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.165571 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891438 1.477856 0.112286 2 1 0 -2.963371 1.611768 0.175945 3 1 0 -1.436796 1.923040 0.991518 4 6 0 -1.568615 -0.040407 0.092156 5 1 0 -0.493106 -0.171043 0.027725 6 1 0 -2.021042 -0.487676 -0.783221 7 6 0 -1.384433 2.201449 -1.129835 8 1 0 -0.479085 1.828509 -1.571060 9 6 0 -2.084180 -0.765760 1.329718 10 1 0 -2.093875 -0.208704 2.247876 11 6 0 -1.986312 3.237458 -1.670057 12 1 0 -2.896480 3.624650 -1.254452 13 1 0 -1.588615 3.722208 -2.540713 14 6 0 -2.502925 -2.011575 1.326461 15 1 0 -2.511841 -2.587700 0.421447 16 1 0 -2.849751 -2.485867 2.224207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082139 0.000000 3 H 1.085328 1.758544 0.000000 4 C 1.552335 2.163804 2.163643 0.000000 5 H 2.163643 3.050015 2.490910 1.085328 0.000000 6 H 2.163804 2.493121 3.050015 1.082139 1.758544 7 C 1.524304 2.132095 2.140184 2.559903 2.786239 8 H 2.225163 3.044779 2.737325 2.728775 2.560180 9 C 2.559903 2.785105 2.786239 1.524304 2.140185 10 H 2.728775 2.891892 2.560180 2.225163 2.737326 11 C 2.506381 2.646741 3.018881 3.744899 4.090233 12 H 2.736203 2.470264 3.173410 4.124224 4.671988 13 H 3.488154 3.704611 3.966952 4.592350 4.791077 14 C 3.744899 3.829401 4.090233 2.506381 3.018881 15 H 4.124224 4.230801 4.671988 2.736203 3.173411 16 H 4.592349 4.582455 4.791077 3.488154 3.966953 6 7 8 9 10 6 H 0.000000 7 C 2.785105 0.000000 8 H 2.891892 1.073974 0.000000 9 C 2.132095 3.917062 4.209641 0.000000 10 H 3.044779 4.209641 4.619747 1.073974 0.000000 11 C 3.829401 1.314311 2.065592 5.003397 5.218985 12 H 4.230801 2.080220 3.028227 5.158824 5.254054 13 H 4.582455 2.084460 2.399454 5.947073 6.215943 14 C 2.646741 5.003398 5.218985 1.314311 2.065592 15 H 2.470264 5.158825 5.254054 2.080220 3.028227 16 H 3.704611 5.947073 6.215943 2.084460 2.399454 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072934 1.836980 0.000000 14 C 6.066165 6.211524 6.976193 0.000000 15 H 6.211524 6.445919 7.031477 1.072870 0.000000 16 H 6.976193 7.031477 7.926860 1.072934 1.836980 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 -0.623218 -0.462639 0.206762 2 1 0 -0.595454 -1.095147 -0.670841 3 1 0 -0.591910 -1.095810 1.087700 4 6 0 0.623218 0.462639 0.206762 5 1 0 0.591910 1.095811 1.087699 6 1 0 0.595454 1.095147 -0.670841 7 6 0 -1.932579 0.317780 0.201834 8 1 0 -1.936043 1.259862 0.717479 9 6 0 1.932579 -0.317780 0.201834 10 1 0 1.936043 -1.259862 0.717479 11 6 0 -3.031428 -0.100163 -0.385759 12 1 0 -3.052853 -1.033227 -0.914893 13 1 0 -3.934433 0.478552 -0.356471 14 6 0 3.031428 0.100163 -0.385759 15 1 0 3.052853 1.033227 -0.914893 16 1 0 3.934433 -0.478553 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799327 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483118763 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) = -231.688587660 A.U. after 11 cycles Convg = 0.4364D-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 0.002853564 -0.002151684 -0.006157903 2 1 -0.001143465 0.000644500 0.002902404 3 1 -0.000032481 -0.000209004 0.001338731 4 6 -0.004162674 0.001882580 0.005460810 5 1 0.000994034 0.000406660 -0.000826691 6 1 0.001949832 -0.000478742 -0.002473024 7 6 -0.001909336 -0.004177074 0.004673910 8 1 0.002523620 -0.001088557 0.001193149 9 6 0.001488246 0.004090508 -0.004898151 10 1 0.001904150 0.001998764 0.001164629 11 6 0.000407671 -0.001539974 -0.000653722 12 1 -0.001286608 0.002456040 -0.001736492 13 1 -0.001445495 0.001623908 0.000215750 14 6 -0.000795380 0.001460284 0.000447268 15 1 -0.001287527 -0.002985193 0.000365775 16 1 -0.000058151 -0.001933017 -0.001016443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157903 RMS 0.002354370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871721 RMS 0.001852890 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.607711000.000001000.000001000.00000 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=-2.57020269D-03. Quartic linear search produced a step of 0.05576. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09426909 RMS(Int)= 0.00449440 Iteration 2 RMS(Cart)= 0.00590557 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R2 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R3 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R4 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R5 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R6 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R7 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R8 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R9 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R10 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R11 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R12 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R13 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R14 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R15 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 A1 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A2 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A3 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A4 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A5 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A6 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A7 1.90135 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A8 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A9 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A10 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A11 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A12 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A13 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A14 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A15 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A16 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A17 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A18 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A19 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A20 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A22 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A23 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A24 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 D1 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D2 1.07724 0.00127 0.00168 0.01229 0.01396 1.09121 D3 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D4 -1.07833 -0.00046 -0.00174 -0.01278 -0.01452 -1.09286 D5 3.14105 0.00040 -0.00003 -0.00025 -0.00028 3.14077 D6 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01753 D7 1.03513 -0.00070 -0.00067 -0.01693 -0.01760 1.01753 D8 -1.02867 0.00017 0.00103 -0.00439 -0.00335 -1.03203 D9 -3.13459 -0.00093 0.00039 -0.02107 -0.02067 3.12793 D10 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D11 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D12 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D13 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D14 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D15 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D16 -0.57104 -0.00076 -0.00265 -0.12139 -0.12401 -0.69505 D17 2.57448 -0.00054 -0.00243 -0.10964 -0.11209 2.46239 D18 1.54151 -0.00117 -0.00163 -0.12809 -0.12971 1.41180 D19 -1.59616 -0.00095 -0.00141 -0.11635 -0.11780 -1.71395 D20 -2.68247 -0.00080 -0.00360 -0.12961 -0.13317 -2.81565 D21 0.46305 -0.00058 -0.00338 -0.11787 -0.12126 0.34178 D22 -0.01348 -0.00028 -0.00075 -0.01032 -0.01111 -0.02458 D23 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D24 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D25 -0.00580 -0.00019 -0.00032 -0.00230 -0.00259 -0.00839 D26 -0.01348 -0.00028 -0.00075 -0.01032 -0.01111 -0.02458 D27 3.13177 -0.00043 -0.00055 -0.01438 -0.01497 3.11680 D28 3.13214 -0.00005 -0.00053 0.00176 0.00127 3.13342 D29 -0.00580 -0.00019 -0.00032 -0.00231 -0.00259 -0.00839 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.351820 0.001800 NO RMS Displacement 0.094473 0.001200 NO Predicted change in Energy=-1.512844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879948 1.477063 0.136071 2 1 0 -2.954635 1.601366 0.213307 3 1 0 -1.430460 1.907603 1.027948 4 6 0 -1.543912 -0.032174 0.087644 5 1 0 -0.465407 -0.148610 0.009419 6 1 0 -1.989814 -0.469059 -0.799301 7 6 0 -1.371439 2.218705 -1.084459 8 1 0 -0.400024 1.922504 -1.441589 9 6 0 -2.035772 -0.770393 1.317039 10 1 0 -1.920523 -0.250811 2.252815 11 6 0 -2.022736 3.181787 -1.697305 12 1 0 -2.997129 3.499170 -1.374065 13 1 0 -1.608002 3.691183 -2.545968 14 6 0 -2.560599 -1.975247 1.303603 15 1 0 -2.698017 -2.521181 0.388327 16 1 0 -2.873451 -2.463699 2.206518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084605 0.000000 3 H 1.087588 1.755144 0.000000 4 C 1.546953 2.162033 2.158652 0.000000 5 H 2.158652 3.049629 2.489325 1.087588 0.000000 6 H 2.162033 2.498583 3.049629 1.084605 1.755144 7 C 1.516017 2.138179 2.136008 2.543625 2.760731 8 H 2.208530 3.060694 2.675936 2.732728 2.529666 9 C 2.543625 2.772684 2.760731 1.516017 2.136008 10 H 2.732728 2.942710 2.529666 2.208530 2.675936 11 C 2.507536 2.648887 3.066161 3.707406 4.053359 12 H 2.759986 2.474513 3.279818 4.088866 4.650800 13 H 3.488497 3.714074 3.998194 4.561075 4.751792 14 C 3.707406 3.759810 4.053359 2.507536 3.066161 15 H 4.088866 4.134233 4.650800 2.759986 3.279818 16 H 4.561075 4.528161 4.751792 3.488497 3.998194 6 7 8 9 10 6 H 0.000000 7 C 2.772684 0.000000 8 H 2.942710 1.076533 0.000000 9 C 2.138179 3.891431 4.187768 0.000000 10 H 3.060694 4.187768 4.547949 1.076533 0.000000 11 C 3.759810 1.314266 2.069874 4.970530 5.234178 12 H 4.134233 2.089577 3.038979 5.137647 5.326884 13 H 4.528161 2.088100 2.409790 5.917049 6.218143 14 C 2.648887 4.970530 5.234179 1.314266 2.069874 15 H 2.474513 5.137647 5.326885 2.089577 3.038979 16 H 3.714074 5.917049 6.218143 2.088100 2.409790 11 12 13 14 15 11 C 0.000000 12 H 1.074550 0.000000 13 H 1.073181 1.827539 0.000000 14 C 5.990805 6.109804 6.916289 0.000000 15 H 6.109804 6.280137 6.956413 1.074550 0.000000 16 H 6.916289 6.956413 7.878455 1.073181 1.827539 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 -0.609575 -0.476113 0.227162 2 1 0 -0.563902 -1.114784 -0.648271 3 1 0 -0.556326 -1.113412 1.106857 4 6 0 0.609575 0.476113 0.227162 5 1 0 0.556326 1.113412 1.106857 6 1 0 0.563902 1.114784 -0.648271 7 6 0 -1.926110 0.275520 0.236747 8 1 0 -1.961218 1.150905 0.862360 9 6 0 1.926110 -0.275520 0.236747 10 1 0 1.961218 -1.150905 0.862360 11 6 0 -2.994280 -0.082001 -0.440370 12 1 0 -2.994464 -0.945100 -1.080461 13 1 0 -3.910675 0.473424 -0.381715 14 6 0 2.994280 0.082000 -0.440370 15 1 0 2.994464 0.945100 -1.080462 16 1 0 3.910675 -0.473424 -0.381715 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691548 1.3101221 1.3011824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8816116040 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) = -231.690286310 A.U. after 12 cycles Convg = 0.3001D-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 -0.000676427 0.000243908 -0.002178318 2 1 0.000369973 0.000562304 0.001237546 3 1 0.000151158 -0.000382861 0.000005062 4 6 -0.002018138 -0.000797811 0.000743474 5 1 -0.000037795 0.000406161 0.000055308 6 1 0.001356599 -0.000207379 -0.000318155 7 6 0.000768785 -0.002552078 0.003140579 8 1 0.000839601 0.000427976 0.000774194 9 6 0.002122303 0.003146386 -0.001601086 10 1 0.001181556 -0.000012496 0.000302066 11 6 -0.001271090 0.000477759 -0.001427819 12 1 -0.000046280 0.000492287 -0.000447598 13 1 -0.000497202 0.000204792 -0.000221777 14 6 -0.001645142 -0.001077242 -0.000125070 15 1 -0.000230421 -0.000549168 0.000300255 16 1 -0.000367481 -0.000382538 -0.000238662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146386 RMS 0.001127992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002738068 RMS 0.000774401 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.12D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00237 0.00237 0.01256 0.01312 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03999 Eigenvalues --- 0.04018 0.05330 0.05347 0.09131 0.09269 Eigenvalues --- 0.12695 0.12722 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16522 0.21059 0.21980 Eigenvalues --- 0.22000 0.23533 0.27413 0.28519 0.30571 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37948 Eigenvalues --- 0.53930 0.599021000.000001000.000001000.00000 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=-1.30986258D-03. Quartic linear search produced a step of 1.35450. Iteration 1 RMS(Cart)= 0.15696158 RMS(Int)= 0.04985538 Iteration 2 RMS(Cart)= 0.09204318 RMS(Int)= 0.00397923 Iteration 3 RMS(Cart)= 0.00588659 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R2 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R3 2.92332 -0.00041 -0.01378 0.01019 -0.00359 2.91973 R4 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R5 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R6 2.04961 -0.00021 0.00631 -0.00437 0.00195 2.05156 R7 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R8 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R9 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R10 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R11 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R12 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R13 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R14 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R15 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 A1 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A2 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A3 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A4 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A5 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A6 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A7 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A8 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A9 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A10 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A11 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A12 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A13 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A14 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A15 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A16 2.02100 -0.00064 -0.02292 0.00744 -0.01559 2.00542 A17 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A18 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A19 2.12414 0.00054 0.01870 -0.00740 0.01127 2.13542 A20 2.12359 0.00028 0.00816 -0.00140 0.00675 2.13033 A21 2.03545 -0.00081 -0.02685 0.00880 -0.01806 2.01740 A22 2.12414 0.00054 0.01870 -0.00740 0.01127 2.13542 A23 2.12359 0.00028 0.00816 -0.00140 0.00675 2.13033 A24 2.03545 -0.00081 -0.02685 0.00880 -0.01806 2.01740 D1 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D2 1.09121 0.00037 0.01891 -0.01277 0.00613 1.09734 D3 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D4 -1.09286 -0.00006 -0.01967 -0.00265 -0.02233 -1.11519 D5 3.14077 0.00016 -0.00038 -0.00771 -0.00810 3.13267 D6 1.01753 -0.00025 -0.02384 -0.00417 -0.02799 0.98954 D7 1.01753 -0.00025 -0.02384 -0.00417 -0.02799 0.98954 D8 -1.03203 -0.00003 -0.00454 -0.00923 -0.01376 -1.04579 D9 3.12793 -0.00044 -0.02800 -0.00568 -0.03366 3.09427 D10 -2.81565 -0.00065 -0.18039 -0.12486 -0.30526 -3.12091 D11 0.34178 -0.00082 -0.16425 -0.16437 -0.32862 0.01317 D12 1.41180 -0.00070 -0.17569 -0.12347 -0.29917 1.11263 D13 -1.71395 -0.00087 -0.15955 -0.16298 -0.32253 -2.03648 D14 -0.69505 -0.00064 -0.16797 -0.12608 -0.29405 -0.98909 D15 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14498 D16 -0.69505 -0.00064 -0.16797 -0.12608 -0.29405 -0.98909 D17 2.46239 -0.00081 -0.15183 -0.16558 -0.31740 2.14498 D18 1.41180 -0.00070 -0.17569 -0.12347 -0.29917 1.11263 D19 -1.71395 -0.00087 -0.15955 -0.16298 -0.32253 -2.03648 D20 -2.81565 -0.00065 -0.18039 -0.12486 -0.30526 -3.12091 D21 0.34178 -0.00082 -0.16425 -0.16437 -0.32862 0.01317 D22 -0.02458 0.00012 -0.01504 0.02802 0.01298 -0.01160 D23 3.11680 0.00026 -0.02027 0.04315 0.02288 3.13968 D24 3.13342 -0.00005 0.00173 -0.01299 -0.01127 3.12215 D25 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 D26 -0.02458 0.00012 -0.01504 0.02802 0.01298 -0.01160 D27 3.11680 0.00026 -0.02027 0.04315 0.02288 3.13968 D28 3.13342 -0.00005 0.00173 -0.01299 -0.01127 3.12215 D29 -0.00839 0.00009 -0.00351 0.00214 -0.00137 -0.00976 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.795636 0.001800 NO RMS Displacement 0.242756 0.001200 NO Predicted change in Energy=-2.325365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844188 1.480444 0.205818 2 1 0 -2.921388 1.574012 0.303242 3 1 0 -1.405399 1.875046 1.121282 4 6 0 -1.468653 -0.012733 0.077014 5 1 0 -0.387786 -0.094945 -0.029237 6 1 0 -1.909147 -0.418289 -0.828578 7 6 0 -1.348248 2.286065 -0.965055 8 1 0 -0.285452 2.227122 -1.139331 9 6 0 -1.907176 -0.806552 1.278461 10 1 0 -1.525004 -0.450572 2.222180 11 6 0 -2.099680 3.018965 -1.759225 12 1 0 -3.165255 3.094069 -1.635391 13 1 0 -1.687894 3.575075 -2.580215 14 6 0 -2.699955 -1.856890 1.250343 15 1 0 -3.119049 -2.237191 0.335927 16 1 0 -2.977591 -2.385422 2.142767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085636 0.000000 3 H 1.089184 1.748724 0.000000 4 C 1.545055 2.163187 2.158288 0.000000 5 H 2.158288 3.052065 2.498019 1.089184 0.000000 6 H 2.163187 2.504977 3.052065 1.085636 1.748724 7 C 1.505300 2.142514 2.127206 2.526832 2.732664 8 H 2.190117 3.075017 2.547275 2.810055 2.575806 9 C 2.526832 2.765278 2.732664 1.505300 2.127206 10 H 2.810055 3.119479 2.575806 2.190117 2.547275 11 C 2.508729 2.648936 3.176145 3.600161 3.952199 12 H 2.781915 2.475548 3.490323 3.932303 4.523701 13 H 3.489110 3.720226 4.083011 4.470044 4.654762 14 C 3.600161 3.566107 3.952199 2.508729 3.176145 15 H 3.932302 3.816465 4.523701 2.781915 3.490323 16 H 4.470044 4.366249 4.654762 3.489110 4.083011 6 7 8 9 10 6 H 0.000000 7 C 2.765278 0.000000 8 H 3.119479 1.078602 0.000000 9 C 2.142514 3.861353 4.204627 0.000000 10 H 3.075017 4.204627 4.472839 1.078602 0.000000 11 C 3.566107 1.316244 2.074297 4.888678 5.312205 12 H 3.816465 2.098508 3.048104 5.028731 5.489603 13 H 4.366249 2.094193 2.420736 5.842612 6.268600 14 C 2.648936 4.888678 5.312205 1.316244 2.074297 15 H 2.475548 5.028731 5.489603 2.098508 3.048104 16 H 3.720226 5.842612 6.268600 2.094193 2.420736 11 12 13 14 15 11 C 0.000000 12 H 1.075372 0.000000 13 H 1.073708 1.818421 0.000000 14 C 5.761232 5.749430 6.723368 0.000000 15 H 5.749430 5.684237 6.658417 1.075372 0.000000 16 H 6.723368 6.658417 7.713456 1.073708 1.818421 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 0.573924 -0.285257 0.517117 2 1 0 0.484123 0.588509 1.155142 3 1 0 0.469497 -1.160152 1.157409 4 6 0 -0.573924 -0.285257 -0.517117 5 1 0 -0.469497 -1.160152 -1.157409 6 1 0 -0.484123 0.588509 -1.155142 7 6 0 1.925195 -0.318313 -0.145378 8 1 0 2.083225 -1.150209 -0.813478 9 6 0 -1.925195 -0.318313 0.145378 10 1 0 -2.083225 -1.150209 0.813478 11 6 0 2.880494 0.570719 0.026447 12 1 0 2.762445 1.425472 0.668233 13 1 0 3.827548 0.493487 -0.473527 14 6 0 -2.880494 0.570719 -0.026447 15 1 0 -2.762445 1.425472 -0.668232 16 1 0 -3.827548 0.493487 0.473527 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3421923 1.3823835 1.3533221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9158524684 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) = -231.692240375 A.U. after 13 cycles Convg = 0.3120D-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 -0.003311681 0.002608396 0.003521136 2 1 0.000941303 -0.000260489 -0.000932845 3 1 0.000184589 -0.000874667 -0.000741295 4 6 0.001953294 -0.002887649 -0.004244475 5 1 -0.000772828 0.000753752 0.000428048 6 1 -0.000351449 0.000381744 0.001246944 7 6 0.001983050 0.000586453 -0.001836904 8 1 -0.000804976 0.001248537 -0.000022204 9 6 -0.000285294 -0.000237444 0.002740960 10 1 -0.000040002 -0.001422243 -0.000427749 11 6 -0.001324850 -0.000378052 -0.001370099 12 1 0.000681456 -0.000341438 0.001565700 13 1 0.000964893 -0.000506462 0.000301340 14 6 -0.001891516 -0.000283105 -0.000342594 15 1 0.001498344 0.000789524 -0.000404969 16 1 0.000575667 0.000823142 0.000519006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244475 RMS 0.001461822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219569 RMS 0.000823098 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= 8.40D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00172 0.00237 0.00238 0.01266 0.01335 Eigenvalues --- 0.02681 0.02682 0.02728 0.02753 0.04004 Eigenvalues --- 0.04070 0.05332 0.05427 0.09078 0.09237 Eigenvalues --- 0.12696 0.12698 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.17160 0.21600 0.21939 Eigenvalues --- 0.22000 0.23378 0.27626 0.28519 0.30998 Eigenvalues --- 0.37188 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38176 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 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=-4.27075337D-04. Quartic linear search produced a step of 0.14738. Iteration 1 RMS(Cart)= 0.07358599 RMS(Int)= 0.00271990 Iteration 2 RMS(Cart)= 0.00368534 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00002834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R2 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R3 2.91973 0.00222 -0.00053 0.00595 0.00543 2.92516 R4 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R5 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R6 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R7 2.84460 0.00188 -0.00298 0.00690 0.00392 2.84852 R8 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R9 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R10 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R11 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R12 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R13 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R14 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R15 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 A1 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A2 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A3 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A4 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A5 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A6 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A7 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A8 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A9 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A10 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A11 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A12 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A13 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A14 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A15 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A16 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A17 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A18 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A19 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A20 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A21 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A22 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A23 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A24 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 D1 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D2 1.09734 -0.00061 0.00090 -0.02817 -0.02725 1.07009 D3 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06514 D4 -1.11519 0.00006 -0.00329 -0.01488 -0.01817 -1.13336 D5 3.13267 -0.00027 -0.00119 -0.02153 -0.02271 3.10996 D6 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D7 0.98954 0.00023 -0.00413 -0.01067 -0.01481 0.97473 D8 -1.04579 -0.00011 -0.00203 -0.01732 -0.01934 -1.06514 D9 3.09427 0.00039 -0.00496 -0.00646 -0.01144 3.08283 D10 -3.12091 0.00012 -0.04499 -0.04961 -0.09461 3.06767 D11 0.01317 0.00016 -0.04843 -0.03772 -0.08614 -0.07297 D12 1.11263 -0.00052 -0.04409 -0.06097 -0.10509 1.00755 D13 -2.03648 -0.00048 -0.04753 -0.04908 -0.09661 -2.13309 D14 -0.98909 -0.00036 -0.04334 -0.06118 -0.10452 -1.09361 D15 2.14498 -0.00033 -0.04678 -0.04928 -0.09604 2.04894 D16 -0.98909 -0.00036 -0.04334 -0.06118 -0.10452 -1.09361 D17 2.14498 -0.00033 -0.04678 -0.04929 -0.09604 2.04894 D18 1.11263 -0.00052 -0.04409 -0.06097 -0.10509 1.00755 D19 -2.03648 -0.00048 -0.04753 -0.04908 -0.09661 -2.13309 D20 -3.12091 0.00012 -0.04499 -0.04961 -0.09461 3.06767 D21 0.01317 0.00016 -0.04843 -0.03772 -0.08614 -0.07297 D22 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D23 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13550 D24 3.12215 0.00067 -0.00166 0.03114 0.02947 -3.13157 D25 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 D26 -0.01160 0.00063 0.00191 0.01869 0.02062 0.00902 D27 3.13968 0.00006 0.00337 -0.00758 -0.00419 3.13550 D28 3.12215 0.00067 -0.00166 0.03115 0.02947 -3.13157 D29 -0.00976 0.00011 -0.00020 0.00488 0.00466 -0.00510 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.252995 0.001800 NO RMS Displacement 0.073405 0.001200 NO Predicted change in Energy=-2.961231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839579 1.481257 0.225291 2 1 0 -2.917564 1.560074 0.313636 3 1 0 -1.408942 1.860792 1.149732 4 6 0 -1.450415 -0.008850 0.069707 5 1 0 -0.371155 -0.078001 -0.050717 6 1 0 -1.903175 -0.402337 -0.833756 7 6 0 -1.343961 2.306246 -0.934852 8 1 0 -0.272910 2.340884 -1.050708 9 6 0 -1.874477 -0.819130 1.267954 10 1 0 -1.412159 -0.538559 2.200324 11 6 0 -2.111594 2.960795 -1.779347 12 1 0 -3.183203 2.960190 -1.694460 13 1 0 -1.703427 3.538761 -2.586686 14 6 0 -2.740216 -1.809445 1.242683 15 1 0 -3.217141 -2.127165 0.333206 16 1 0 -3.001949 -2.357309 2.127997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084467 0.000000 3 H 1.088157 1.750836 0.000000 4 C 1.547926 2.161839 2.159568 0.000000 5 H 2.159568 3.049630 2.505393 1.088157 0.000000 6 H 2.161839 2.489287 3.049630 1.084467 1.750836 7 C 1.507374 2.142830 2.132637 2.525895 2.722624 8 H 2.195810 3.076572 2.522497 2.857114 2.619282 9 C 2.525895 2.767555 2.722624 1.507374 2.132637 10 H 2.857114 3.198452 2.619282 2.195810 2.522497 11 C 2.506312 2.644274 3.206748 3.560190 3.905326 12 H 2.770922 2.462385 3.527904 3.863940 4.454223 13 H 3.486987 3.714997 4.106473 4.439143 4.613790 14 C 3.560190 3.499748 3.905326 2.506312 3.206748 15 H 3.863940 3.699441 4.454223 2.770922 3.527904 16 H 4.439143 4.317976 4.613790 3.486987 4.106473 6 7 8 9 10 6 H 0.000000 7 C 2.767555 0.000000 8 H 3.198452 1.077856 0.000000 9 C 2.142830 3.860282 4.234017 0.000000 10 H 3.076572 4.234017 4.489799 1.077856 0.000000 11 C 3.499748 1.315624 2.072671 4.861080 5.345323 12 H 3.699441 2.094626 3.044300 4.977139 5.526950 13 H 4.317976 2.092096 2.416716 5.820543 6.294827 14 C 2.644274 4.861080 5.345322 1.315624 2.072671 15 H 2.462385 4.977139 5.526950 2.094626 3.044300 16 H 3.714997 5.820543 6.294827 2.092096 2.416716 11 12 13 14 15 11 C 0.000000 12 H 1.074966 0.000000 13 H 1.073518 1.822238 0.000000 14 C 5.681815 5.618937 6.659002 0.000000 15 H 5.618937 5.476656 6.551322 1.074966 0.000000 16 H 6.659002 6.551322 7.660160 1.073518 1.822238 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 0.561879 -0.297452 0.532269 2 1 0 0.460932 0.583828 1.156148 3 1 0 0.435588 -1.166729 1.174527 4 6 0 -0.561879 -0.297452 -0.532269 5 1 0 -0.435588 -1.166730 -1.174526 6 1 0 -0.460932 0.583827 -1.156149 7 6 0 1.927281 -0.338648 -0.105034 8 1 0 2.137287 -1.221438 -0.686715 9 6 0 -1.927281 -0.338648 0.105035 10 1 0 -2.137287 -1.221438 0.686715 11 6 0 2.840905 0.601716 0.003934 12 1 0 2.675887 1.493236 0.581439 13 1 0 3.801362 0.517411 -0.468141 14 6 0 -2.840905 0.601716 -0.003934 15 1 0 -2.675886 1.493236 -0.581439 16 1 0 -3.801362 0.517411 0.468141 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480797 1.4092655 1.3694468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2159891674 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) = -231.692530358 A.U. after 12 cycles Convg = 0.2175D-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 -0.001389052 0.001356832 0.001363548 2 1 0.000406829 -0.000072818 -0.000521930 3 1 0.000020331 -0.000244003 -0.000642851 4 6 0.000809702 -0.001475913 -0.001672049 5 1 -0.000581717 0.000128598 0.000343918 6 1 -0.000234959 0.000108147 0.000613452 7 6 0.001357913 0.001189933 0.000540503 8 1 -0.000516991 -0.000213621 -0.000405764 9 6 0.001493688 -0.000603751 0.000977964 10 1 -0.000655079 -0.000027314 -0.000218358 11 6 -0.000934831 0.001067030 -0.000334638 12 1 0.000273747 -0.000605840 0.000305804 13 1 0.000342751 -0.000596449 -0.000205851 14 6 -0.000413276 -0.001344181 -0.000383241 15 1 0.000196977 0.000702611 -0.000055140 16 1 -0.000176032 0.000630737 0.000294633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672049 RMS 0.000756948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931181 RMS 0.000443449 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= 9.79D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00180 0.00237 0.00238 0.01262 0.01488 Eigenvalues --- 0.02652 0.02681 0.02682 0.03451 0.04001 Eigenvalues --- 0.04057 0.05243 0.05355 0.09003 0.09182 Eigenvalues --- 0.12612 0.12649 0.15034 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16074 0.20451 0.21946 Eigenvalues --- 0.22000 0.23285 0.27376 0.28519 0.29946 Eigenvalues --- 0.36792 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37622 Eigenvalues --- 0.53930 0.603231000.000001000.000001000.00000 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=-1.82380436D-04. Quartic linear search produced a step of 0.13872. Iteration 1 RMS(Cart)= 0.04117515 RMS(Int)= 0.00073894 Iteration 2 RMS(Cart)= 0.00123454 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R2 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R3 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R4 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R5 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R6 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R7 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R8 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R9 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R10 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R11 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R12 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R13 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R14 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R15 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 A1 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A2 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A3 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A4 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A5 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A6 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A7 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A8 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A9 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A10 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A11 1.91011 -0.00009 0.00084 0.00219 0.00303 1.91313 A12 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A13 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A14 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A15 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A16 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A17 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A18 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A19 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A20 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A22 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A23 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A24 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 D1 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D2 1.07009 -0.00030 -0.00378 -0.01107 -0.01484 1.05524 D3 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D4 -1.13336 0.00012 -0.00252 -0.00265 -0.00517 -1.13853 D5 3.10996 -0.00009 -0.00315 -0.00686 -0.01001 3.09995 D6 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D7 0.97473 0.00015 -0.00205 -0.00102 -0.00308 0.97166 D8 -1.06514 -0.00007 -0.00268 -0.00523 -0.00791 -1.07305 D9 3.08283 0.00017 -0.00159 0.00061 -0.00098 3.08185 D10 3.06767 0.00027 -0.01312 -0.00791 -0.02103 3.04664 D11 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D12 1.00755 0.00017 -0.01458 -0.01348 -0.02804 0.97950 D13 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D14 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D15 2.04894 -0.00032 -0.01332 -0.04530 -0.05863 1.99031 D16 -1.09361 0.00013 -0.01450 -0.01397 -0.02846 -1.12207 D17 2.04894 -0.00032 -0.01332 -0.04530 -0.05863 1.99031 D18 1.00755 0.00017 -0.01458 -0.01347 -0.02804 0.97950 D19 -2.13309 -0.00028 -0.01340 -0.04480 -0.05822 -2.19131 D20 3.06767 0.00027 -0.01312 -0.00791 -0.02103 3.04664 D21 -0.07297 -0.00018 -0.01195 -0.03924 -0.05120 -0.12417 D22 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D23 3.13550 0.00074 -0.00058 0.03376 0.03316 -3.11453 D24 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D25 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 D26 0.00902 -0.00002 0.00286 0.01000 0.01284 0.02186 D27 3.13550 0.00074 -0.00058 0.03376 0.03316 -3.11453 D28 -3.13157 -0.00049 0.00409 -0.02260 -0.01850 3.13311 D29 -0.00510 0.00027 0.00065 0.00116 0.00182 -0.00328 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.152356 0.001800 NO RMS Displacement 0.041110 0.001200 NO Predicted change in Energy=-9.701266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832314 1.483256 0.242516 2 1 0 -2.910503 1.550796 0.326804 3 1 0 -1.404578 1.852694 1.170887 4 6 0 -1.432264 -0.005625 0.066016 5 1 0 -0.354454 -0.065572 -0.060656 6 1 0 -1.891884 -0.389286 -0.837151 7 6 0 -1.342677 2.324403 -0.910933 8 1 0 -0.272781 2.391469 -1.015785 9 6 0 -1.848980 -0.831781 1.258295 10 1 0 -1.368355 -0.580112 2.188796 11 6 0 -2.122291 2.930321 -1.781103 12 1 0 -3.193630 2.879567 -1.713433 13 1 0 -1.722999 3.498195 -2.599723 14 6 0 -2.756515 -1.784520 1.230063 15 1 0 -3.262684 -2.058048 0.322374 16 1 0 -3.034955 -2.327551 2.113037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083586 0.000000 3 H 1.086884 1.752549 0.000000 4 C 1.551760 2.162324 2.162141 0.000000 5 H 2.162141 3.048961 2.509821 1.086884 0.000000 6 H 2.162324 2.481189 3.048961 1.083586 1.752549 7 C 1.509210 2.142088 2.135490 2.528139 2.722414 8 H 2.200071 3.076825 2.520472 2.874153 2.637422 9 C 2.528139 2.769690 2.722414 1.509210 2.135490 10 H 2.874153 3.222732 2.637422 2.200071 2.520472 11 C 2.504619 2.639629 3.223451 3.536632 3.880794 12 H 2.761992 2.451195 3.546051 3.820102 4.412079 13 H 3.485721 3.710403 4.126327 4.412193 4.584781 14 C 3.536632 3.458891 3.880794 2.504619 3.223451 15 H 3.820101 3.625991 4.412079 2.761992 3.546051 16 H 4.412193 4.271732 4.584781 3.485721 4.126327 6 7 8 9 10 6 H 0.000000 7 C 2.769690 0.000000 8 H 3.222733 1.077111 0.000000 9 C 2.142088 3.863081 4.247963 0.000000 10 H 3.076825 4.247963 4.505543 1.077111 0.000000 11 C 3.458891 1.316104 2.072862 4.844178 5.352724 12 H 3.625991 2.092424 3.042418 4.940987 5.525251 13 H 4.271732 2.091518 2.415954 5.800765 6.299863 14 C 2.639629 4.844177 5.352724 1.316104 2.072862 15 H 2.451195 4.940987 5.525251 2.092424 3.042418 16 H 3.710403 5.800765 6.299863 2.091518 2.415954 11 12 13 14 15 11 C 0.000000 12 H 1.074674 0.000000 13 H 1.073338 1.825094 0.000000 14 C 5.630195 5.532535 6.606247 0.000000 15 H 5.532535 5.341284 6.463832 1.074674 0.000000 16 H 6.606247 6.463832 7.607276 1.073338 1.825094 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 0.554830 -0.308930 0.542360 2 1 0 0.446157 0.576416 1.157591 3 1 0 0.417229 -1.175703 1.183520 4 6 0 -0.554830 -0.308930 -0.542360 5 1 0 -0.417229 -1.175703 -1.183520 6 1 0 -0.446157 0.576416 -1.157591 7 6 0 1.929961 -0.350913 -0.078098 8 1 0 2.161543 -1.243577 -0.634594 9 6 0 -1.929961 -0.350913 0.078098 10 1 0 -2.161543 -1.243577 0.634594 11 6 0 2.815091 0.620412 -0.005963 12 1 0 2.616855 1.528614 0.533292 13 1 0 3.772422 0.550835 -0.486306 14 6 0 -2.815091 0.620412 0.005962 15 1 0 -2.616855 1.528614 -0.533292 16 1 0 -3.772422 0.550835 0.486306 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3381205 1.4267112 1.3807530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3652155077 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) = -231.692586866 A.U. after 10 cycles Convg = 0.7088D-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 0.000061127 0.000730254 0.000341596 2 1 -0.000007056 0.000059368 0.000002120 3 1 -0.000082228 -0.000013014 0.000025510 4 6 0.000531937 -0.000608343 -0.000025794 5 1 -0.000025356 -0.000009102 -0.000082801 6 1 0.000016525 -0.000057421 0.000002923 7 6 -0.000092454 -0.000856859 -0.000405813 8 1 -0.000069014 0.000223615 0.000212953 9 6 -0.000638718 0.000706566 0.000016476 10 1 0.000205315 -0.000195601 -0.000140377 11 6 -0.000003561 -0.000367417 -0.000235560 12 1 0.000065864 0.000195158 0.000116116 13 1 -0.000046012 0.000328064 0.000153092 14 6 -0.000304972 0.000303995 0.000071271 15 1 0.000187288 -0.000143122 0.000018685 16 1 0.000201313 -0.000296142 -0.000070397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856859 RMS 0.000292405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456080 RMS 0.000142436 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.82D-01 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00237 0.00240 0.01261 0.01629 Eigenvalues --- 0.02677 0.02681 0.02681 0.03881 0.04050 Eigenvalues --- 0.04089 0.05185 0.05369 0.08963 0.09123 Eigenvalues --- 0.12459 0.12622 0.14364 0.15996 0.16000 Eigenvalues --- 0.16000 0.16023 0.16035 0.20256 0.21955 Eigenvalues --- 0.22001 0.23266 0.27462 0.28519 0.29367 Eigenvalues --- 0.36577 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37262 0.37556 Eigenvalues --- 0.53930 0.602891000.000001000.000001000.00000 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=-1.04837043D-05. Quartic linear search produced a step of -0.28898. Iteration 1 RMS(Cart)= 0.01176895 RMS(Int)= 0.00007059 Iteration 2 RMS(Cart)= 0.00013179 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R2 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R3 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R4 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R5 2.05391 -0.00001 0.00070 -0.00083 -0.00013 2.05378 R6 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R7 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R8 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R9 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R10 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R11 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R12 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R13 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R14 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R15 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 A1 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A2 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A3 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A4 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A5 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A6 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A7 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A8 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A9 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A10 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A11 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A12 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A13 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A14 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A15 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A16 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A17 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A18 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A19 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A20 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A22 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A23 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A24 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 D1 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D2 1.05524 -0.00004 0.00429 0.00152 0.00580 1.06105 D3 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D4 -1.13853 -0.00001 0.00150 0.00505 0.00655 -1.13199 D5 3.09995 -0.00002 0.00289 0.00328 0.00617 3.10612 D6 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D7 0.97166 0.00004 0.00089 0.00630 0.00719 0.97885 D8 -1.07305 0.00003 0.00229 0.00453 0.00682 -1.06623 D9 3.08185 0.00010 0.00028 0.00755 0.00784 3.08968 D10 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D11 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D12 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D13 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D14 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D15 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D16 -1.12207 -0.00012 0.00822 -0.00318 0.00504 -1.11703 D17 1.99031 0.00017 0.01694 0.00028 0.01722 2.00753 D18 0.97950 -0.00012 0.00810 -0.00224 0.00586 0.98536 D19 -2.19131 0.00017 0.01682 0.00122 0.01805 -2.17326 D20 3.04664 -0.00013 0.00608 -0.00100 0.00508 3.05171 D21 -0.12417 0.00016 0.01480 0.00246 0.01726 -0.10691 D22 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D23 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D24 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D25 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 D26 0.02186 0.00005 -0.00371 -0.00005 -0.00376 0.01810 D27 -3.11453 -0.00046 -0.00958 -0.00318 -0.01276 -3.12729 D28 3.13311 0.00034 0.00535 0.00356 0.00890 -3.14118 D29 -0.00328 -0.00016 -0.00053 0.00043 -0.00011 -0.00339 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.035900 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-1.655867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830104 1.484627 0.239114 2 1 0 -2.907923 1.555571 0.325030 3 1 0 -1.399803 1.858764 1.164331 4 6 0 -1.433448 -0.006784 0.069965 5 1 0 -0.355409 -0.070857 -0.052066 6 1 0 -1.890517 -0.393250 -0.833275 7 6 0 -1.342045 2.318187 -0.920354 8 1 0 -0.272535 2.378537 -1.031480 9 6 0 -1.858154 -0.827321 1.263167 10 1 0 -1.384847 -0.570520 2.195839 11 6 0 -2.123028 2.936012 -1.781032 12 1 0 -3.194001 2.898564 -1.701798 13 1 0 -1.725364 3.507385 -2.598074 14 6 0 -2.755069 -1.790066 1.230370 15 1 0 -3.247636 -2.074028 0.318555 16 1 0 -3.031982 -2.336616 2.111711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083563 0.000000 3 H 1.086814 1.752364 0.000000 4 C 1.552500 2.163351 2.163109 0.000000 5 H 2.163109 3.050049 2.508748 1.086814 0.000000 6 H 2.163351 2.484892 3.050049 1.083563 1.752364 7 C 1.509102 2.141153 2.135490 2.528750 2.726703 8 H 2.199887 3.076144 2.522396 2.872396 2.639252 9 C 2.528750 2.767724 2.726703 1.509102 2.135490 10 H 2.872396 3.215580 2.639252 2.199887 2.522396 11 C 2.504659 2.637646 3.218491 3.544258 3.892951 12 H 2.761625 2.448163 3.537659 3.831415 4.426814 13 H 3.485994 3.708444 4.120635 4.421881 4.600299 14 C 3.544258 3.469336 3.892951 2.504659 3.218491 15 H 3.831415 3.645468 4.426814 2.761625 3.537659 16 H 4.421881 4.284477 4.600299 3.485994 4.120635 6 7 8 9 10 6 H 0.000000 7 C 2.767724 0.000000 8 H 3.215580 1.076960 0.000000 9 C 2.141153 3.863723 4.249367 0.000000 10 H 3.076144 4.249367 4.511071 1.076960 0.000000 11 C 3.469336 1.316210 2.072904 4.847679 5.353148 12 H 3.645468 2.092184 3.042157 4.945475 5.522604 13 H 4.284477 2.091858 2.416449 5.806591 6.302925 14 C 2.637646 4.847679 5.353148 1.316210 2.072904 15 H 2.448163 4.945476 5.522604 2.092184 3.042157 16 H 3.708444 5.806591 6.302925 2.091858 2.416449 11 12 13 14 15 11 C 0.000000 12 H 1.074553 0.000000 13 H 1.073387 1.825067 0.000000 14 C 5.639489 5.547388 6.616665 0.000000 15 H 5.547388 5.367623 6.478905 1.074553 0.000000 16 H 6.616665 6.478905 7.618508 1.073387 1.825067 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 -0.558006 -0.310373 -0.539623 2 1 0 -0.451322 0.573292 -1.157575 3 1 0 -0.426274 -1.178754 -1.179722 4 6 0 0.558006 -0.310373 0.539623 5 1 0 0.426274 -1.178754 1.179722 6 1 0 0.451322 0.573292 1.157575 7 6 0 -1.929849 -0.346847 0.088154 8 1 0 -2.159139 -1.235076 0.652351 9 6 0 1.929849 -0.346847 -0.088154 10 1 0 2.159139 -1.235076 -0.652351 11 6 0 -2.819743 0.619152 0.002449 12 1 0 -2.626503 1.519312 -0.551658 13 1 0 -3.779015 0.549633 0.479026 14 6 0 2.819743 0.619152 -0.002449 15 1 0 2.626503 1.519312 0.551658 16 1 0 3.779015 0.549633 -0.479026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851901 1.4229674 1.3780060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2948533836 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) = -231.692601837 A.U. after 13 cycles Convg = 0.2238D-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 0.000060412 0.000057278 -0.000249174 2 1 -0.000038963 -0.000061055 0.000038638 3 1 0.000037335 -0.000024866 0.000021687 4 6 -0.000151674 -0.000076038 0.000200578 5 1 0.000028696 0.000038440 0.000013474 6 1 -0.000007710 0.000051462 -0.000063491 7 6 -0.000127930 0.000080257 0.000072184 8 1 0.000045817 -0.000050258 -0.000022658 9 6 0.000017822 -0.000102896 -0.000130820 10 1 -0.000010490 0.000057522 0.000041471 11 6 0.000134023 -0.000032920 0.000139127 12 1 -0.000028187 -0.000001173 -0.000054616 13 1 -0.000032654 -0.000019059 -0.000018813 14 6 0.000169698 0.000095359 0.000022607 15 1 -0.000058570 -0.000016661 0.000008418 16 1 -0.000037625 0.000004609 -0.000018612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249174 RMS 0.000080457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111333 RMS 0.000041732 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.04D-01 RLast= 5.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00237 0.00243 0.01260 0.01666 Eigenvalues --- 0.02681 0.02681 0.02689 0.03875 0.04088 Eigenvalues --- 0.04547 0.05187 0.05367 0.08966 0.09133 Eigenvalues --- 0.12623 0.12659 0.14867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16022 0.16047 0.20330 0.21955 Eigenvalues --- 0.22000 0.23425 0.27419 0.28519 0.29223 Eigenvalues --- 0.36642 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37259 0.37632 Eigenvalues --- 0.53930 0.603671000.000001000.000001000.00000 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=-8.37382261D-07. Quartic linear search produced a step of -0.08444. Iteration 1 RMS(Cart)= 0.00248747 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R2 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R3 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R4 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R5 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R6 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R7 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R8 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R9 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R10 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R11 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R12 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R13 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R14 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R15 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 A1 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A2 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A3 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A4 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A5 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A6 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A7 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A8 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A9 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A10 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A11 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A12 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A13 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A14 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A15 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A16 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A17 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A18 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A19 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A20 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A21 2.03076 -0.00005 0.00000 -0.00041 -0.00042 2.03035 A22 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A23 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A24 2.03076 -0.00005 0.00000 -0.00041 -0.00042 2.03035 D1 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D2 1.06105 0.00005 -0.00049 -0.00011 -0.00060 1.06045 D3 -1.06623 0.00000 -0.00058 -0.00104 -0.00161 -1.06784 D4 -1.13199 -0.00001 -0.00055 -0.00092 -0.00147 -1.13346 D5 3.10612 0.00002 -0.00052 -0.00051 -0.00103 3.10509 D6 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D7 0.97885 -0.00003 -0.00061 -0.00144 -0.00205 0.97680 D8 -1.06623 0.00000 -0.00058 -0.00104 -0.00161 -1.06784 D9 3.08968 -0.00006 -0.00066 -0.00196 -0.00263 3.08706 D10 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D11 -0.10691 0.00001 -0.00146 0.00297 0.00152 -0.10539 D12 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98750 D13 -2.17326 -0.00004 -0.00152 0.00277 0.00125 -2.17201 D14 -1.11703 0.00003 -0.00043 0.00333 0.00291 -1.11412 D15 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D16 -1.11703 0.00003 -0.00043 0.00333 0.00291 -1.11412 D17 2.00753 0.00000 -0.00145 0.00347 0.00202 2.00955 D18 0.98536 -0.00001 -0.00049 0.00264 0.00214 0.98750 D19 -2.17326 -0.00004 -0.00152 0.00277 0.00125 -2.17201 D20 3.05171 0.00004 -0.00043 0.00284 0.00241 3.05412 D21 -0.10691 0.00001 -0.00146 0.00297 0.00152 -0.10539 D22 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D23 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D24 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D25 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 D26 0.01810 -0.00001 0.00032 -0.00038 -0.00007 0.01804 D27 -3.12729 0.00004 0.00108 -0.00049 0.00059 -3.12670 D28 -3.14118 -0.00004 -0.00075 -0.00024 -0.00100 3.14101 D29 -0.00339 0.00001 0.00001 -0.00035 -0.00034 -0.00372 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007832 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-5.472067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831708 1.484216 0.238100 2 1 0 -2.909624 1.555157 0.323665 3 1 0 -1.401752 1.857710 1.163818 4 6 0 -1.435206 -0.007064 0.069189 5 1 0 -0.357140 -0.070559 -0.053511 6 1 0 -1.892607 -0.393615 -0.833929 7 6 0 -1.342154 2.317994 -0.920290 8 1 0 -0.272433 2.375770 -1.031454 9 6 0 -1.858217 -0.827164 1.263012 10 1 0 -1.385632 -0.567893 2.195450 11 6 0 -2.121535 2.938085 -1.780590 12 1 0 -3.192671 2.902708 -1.702147 13 1 0 -1.722570 3.509114 -2.597234 14 6 0 -2.753312 -1.791470 1.231658 15 1 0 -3.245955 -2.077554 0.320507 16 1 0 -3.029351 -2.337229 2.113760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086882 1.752448 0.000000 4 C 1.552308 2.163146 2.162571 0.000000 5 H 2.162571 3.049654 2.508252 1.086882 0.000000 6 H 2.163146 2.484363 3.049654 1.083632 1.752448 7 C 1.508879 2.141566 2.135162 2.528562 2.725206 8 H 2.199539 3.076448 2.522492 2.870776 2.635920 9 C 2.528562 2.768263 2.725206 1.508879 2.135162 10 H 2.870776 3.214572 2.635920 2.199539 2.522492 11 C 2.504565 2.638458 3.217893 3.544945 3.892022 12 H 2.762046 2.449474 3.537396 3.833157 4.427026 13 H 3.485863 3.709271 4.120142 4.422205 4.598803 14 C 3.544945 3.471138 3.892022 2.504565 3.217893 15 H 3.833157 3.648248 4.427026 2.762046 3.537396 16 H 4.422205 4.285959 4.598803 3.485863 4.120142 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214571 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507468 1.077033 0.000000 11 C 3.471138 1.316079 2.072820 4.848706 5.351853 12 H 3.648249 2.092273 3.042250 4.948220 5.522837 13 H 4.285959 2.091799 2.416410 5.807168 6.301217 14 C 2.638458 4.848706 5.351853 1.316079 2.072820 15 H 2.449474 4.948220 5.522837 2.092273 3.042250 16 H 3.709271 5.807168 6.301217 2.091799 2.416410 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 5.552978 5.375591 6.484194 1.074587 0.000000 16 H 6.619595 6.484194 7.621081 1.073385 1.824857 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 0.558101 -0.308473 0.539387 2 1 0 0.451682 0.575438 1.157151 3 1 0 0.425618 -1.176671 1.179695 4 6 0 -0.558101 -0.308473 -0.539387 5 1 0 -0.425618 -1.176671 -1.179695 6 1 0 -0.451682 0.575438 -1.157151 7 6 0 1.929628 -0.346783 -0.088436 8 1 0 2.156721 -1.234718 -0.654120 9 6 0 -1.929628 -0.346783 0.088436 10 1 0 -2.156721 -1.234718 0.654120 11 6 0 2.821412 0.617245 -0.002200 12 1 0 2.630393 1.517543 0.552519 13 1 0 3.780259 0.546474 -0.479440 14 6 0 -2.821412 0.617245 0.002200 15 1 0 -2.630393 1.517543 -0.552519 16 1 0 -3.780259 0.546474 0.479440 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186805 1.4219786 1.3774940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2983405619 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) = -231.692602352 A.U. after 14 cycles Convg = 0.2371D-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 0.000000123 0.000065910 0.000005640 2 1 0.000009085 0.000003856 -0.000004632 3 1 -0.000002612 0.000000282 0.000004347 4 6 0.000025031 -0.000060738 0.000007755 5 1 0.000002251 -0.000000357 -0.000004539 6 1 0.000002095 -0.000001558 0.000010586 7 6 -0.000001739 -0.000032013 0.000031336 8 1 0.000000715 -0.000005223 0.000005101 9 6 0.000014359 0.000034608 -0.000024615 10 1 0.000002841 0.000005954 -0.000003207 11 6 -0.000018841 0.000037352 -0.000022214 12 1 -0.000001963 -0.000004899 -0.000005446 13 1 -0.000002594 -0.000003743 -0.000004406 14 6 -0.000015839 -0.000044485 0.000003744 15 1 -0.000006893 0.000003079 0.000000731 16 1 -0.000006020 0.000001974 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065910 RMS 0.000019285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064715 RMS 0.000012766 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.41D-01 RLast= 9.24D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00251 0.01260 0.01682 Eigenvalues --- 0.02681 0.02681 0.02682 0.04030 0.04087 Eigenvalues --- 0.04431 0.05168 0.05368 0.08964 0.08966 Eigenvalues --- 0.12624 0.12732 0.14264 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16060 0.20138 0.21955 Eigenvalues --- 0.22000 0.23553 0.26633 0.28519 0.30182 Eigenvalues --- 0.36602 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37242 0.37276 0.37796 Eigenvalues --- 0.53930 0.623851000.000001000.000001000.00000 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=-4.19875005D-08. Quartic linear search produced a step of -0.05622. Iteration 1 RMS(Cart)= 0.00040106 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R2 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R3 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R4 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R5 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R6 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R8 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R9 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R10 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R11 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A2 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A3 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A4 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A5 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A6 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A7 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A8 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A9 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A10 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A11 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A12 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A13 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A14 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A16 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A17 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A18 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A19 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A20 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A22 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A23 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A24 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 D1 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D2 1.06045 0.00000 0.00003 0.00038 0.00041 1.06086 D3 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D4 -1.13346 0.00000 0.00008 0.00031 0.00039 -1.13306 D5 3.10509 0.00000 0.00006 0.00035 0.00040 3.10549 D6 0.97680 0.00000 0.00012 0.00039 0.00050 0.97730 D7 0.97680 0.00000 0.00012 0.00039 0.00050 0.97730 D8 -1.06784 0.00000 0.00009 0.00042 0.00051 -1.06733 D9 3.08706 0.00001 0.00015 0.00046 0.00061 3.08767 D10 3.05412 0.00000 -0.00014 0.00003 -0.00011 3.05402 D11 -0.10539 0.00000 -0.00009 -0.00002 -0.00010 -0.10549 D12 0.98750 0.00000 -0.00012 0.00000 -0.00012 0.98739 D13 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D14 -1.11412 0.00000 -0.00016 -0.00002 -0.00019 -1.11431 D15 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D16 -1.11412 0.00000 -0.00016 -0.00002 -0.00019 -1.11431 D17 2.00955 0.00000 -0.00011 -0.00007 -0.00018 2.00937 D18 0.98750 0.00000 -0.00012 0.00000 -0.00012 0.98739 D19 -2.17201 0.00000 -0.00007 -0.00004 -0.00011 -2.17212 D20 3.05412 0.00000 -0.00014 0.00003 -0.00011 3.05402 D21 -0.10539 0.00000 -0.00009 -0.00002 -0.00010 -0.10549 D22 0.01804 -0.00001 0.00000 -0.00018 -0.00017 0.01787 D23 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D24 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D25 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 D26 0.01804 -0.00001 0.00000 -0.00018 -0.00017 0.01787 D27 -3.12670 0.00001 -0.00003 0.00017 0.00014 -3.12656 D28 3.14101 -0.00001 0.00006 -0.00022 -0.00017 3.14085 D29 -0.00372 0.00000 0.00002 0.00012 0.00014 -0.00358 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.283148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9998 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3151 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7695 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6116 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3735 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7695 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9998 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3735 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.683 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6116 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.3151 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5391 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.7546 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6985 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5391 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.7546 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6985 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8076 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8618 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3304 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8618 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9085 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.7593 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -61.1827 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.9424 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9085 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 55.9665 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 55.9665 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1827 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.8753 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 174.9883 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -6.0385 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.5798 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -124.447 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8346 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 115.1385 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8346 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 115.1385 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 56.5798 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -124.447 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 174.9883 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -6.0385 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 1.0335 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.1468 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9668 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2134 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 1.0335 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9668 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831708 1.484216 0.238100 2 1 0 -2.909624 1.555157 0.323665 3 1 0 -1.401752 1.857710 1.163818 4 6 0 -1.435206 -0.007064 0.069189 5 1 0 -0.357140 -0.070559 -0.053511 6 1 0 -1.892607 -0.393615 -0.833929 7 6 0 -1.342154 2.317994 -0.920290 8 1 0 -0.272433 2.375770 -1.031454 9 6 0 -1.858217 -0.827164 1.263012 10 1 0 -1.385632 -0.567893 2.195450 11 6 0 -2.121535 2.938085 -1.780590 12 1 0 -3.192671 2.902708 -1.702147 13 1 0 -1.722570 3.509114 -2.597234 14 6 0 -2.753312 -1.791470 1.231658 15 1 0 -3.245955 -2.077554 0.320507 16 1 0 -3.029351 -2.337229 2.113760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086882 1.752448 0.000000 4 C 1.552308 2.163146 2.162571 0.000000 5 H 2.162571 3.049654 2.508252 1.086882 0.000000 6 H 2.163146 2.484363 3.049654 1.083632 1.752448 7 C 1.508879 2.141566 2.135162 2.528562 2.725206 8 H 2.199539 3.076448 2.522492 2.870776 2.635920 9 C 2.528562 2.768263 2.725206 1.508879 2.135162 10 H 2.870776 3.214572 2.635920 2.199539 2.522492 11 C 2.504565 2.638458 3.217893 3.544945 3.892022 12 H 2.762046 2.449474 3.537396 3.833157 4.427026 13 H 3.485863 3.709271 4.120142 4.422205 4.598803 14 C 3.544945 3.471138 3.892022 2.504565 3.217893 15 H 3.833157 3.648248 4.427026 2.762046 3.537396 16 H 4.422205 4.285959 4.598803 3.485863 4.120142 6 7 8 9 10 6 H 0.000000 7 C 2.768263 0.000000 8 H 3.214571 1.077033 0.000000 9 C 2.141566 3.863308 4.247125 0.000000 10 H 3.076448 4.247125 4.507468 1.077033 0.000000 11 C 3.471138 1.316079 2.072820 4.848706 5.351853 12 H 3.648249 2.092273 3.042250 4.948220 5.522837 13 H 4.285959 2.091799 2.416410 5.807168 6.301217 14 C 2.638458 4.848706 5.351853 1.316079 2.072820 15 H 2.449474 4.948220 5.522837 2.092273 3.042250 16 H 3.709271 5.807168 6.301217 2.091799 2.416410 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073385 1.824857 0.000000 14 C 5.642825 5.552978 6.619595 0.000000 15 H 5.552978 5.375591 6.484194 1.074587 0.000000 16 H 6.619595 6.484194 7.621081 1.073385 1.824857 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 0.558101 -0.308473 0.539387 2 1 0 0.451682 0.575438 1.157151 3 1 0 0.425618 -1.176671 1.179695 4 6 0 -0.558101 -0.308473 -0.539387 5 1 0 -0.425618 -1.176671 -1.179695 6 1 0 -0.451682 0.575438 -1.157151 7 6 0 1.929628 -0.346783 -0.088436 8 1 0 2.156721 -1.234718 -0.654120 9 6 0 -1.929628 -0.346783 0.088436 10 1 0 -2.156721 -1.234718 0.654120 11 6 0 2.821412 0.617245 -0.002200 12 1 0 2.630393 1.517543 0.552519 13 1 0 3.780259 0.546474 -0.479440 14 6 0 -2.821412 0.617245 0.002200 15 1 0 -2.630393 1.517543 -0.552519 16 1 0 -3.780259 0.546474 0.479440 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186805 1.4219786 1.3774940 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97654 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54874 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27887 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35885 0.36287 0.36854 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86231 0.89313 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97505 0.99922 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10575 1.12087 1.12154 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45480 1.47157 1.62023 1.64193 1.73397 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99839 2.14847 2.23389 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464922 0.389221 0.385504 0.233623 -0.050106 -0.042670 2 H 0.389221 0.488030 -0.022513 -0.042670 0.003075 -0.001123 3 H 0.385504 -0.022513 0.512186 -0.050106 -0.000964 0.003075 4 C 0.233623 -0.042670 -0.050106 5.464922 0.385504 0.389221 5 H -0.050106 0.003075 -0.000964 0.385504 0.512186 -0.022513 6 H -0.042670 -0.001123 0.003075 0.389221 -0.022513 0.488030 7 C 0.272597 -0.047365 -0.048112 -0.081861 0.000337 0.000413 8 H -0.040287 0.002133 -0.000487 -0.000070 0.001577 0.000191 9 C -0.081861 0.000413 0.000337 0.272597 -0.048112 -0.047365 10 H -0.000070 0.000191 0.001577 -0.040287 -0.000487 0.002133 11 C -0.079776 0.001737 0.000965 0.000822 0.000193 0.000842 12 H -0.001870 0.002200 0.000058 0.000055 0.000004 0.000054 13 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 14 C 0.000822 0.000842 0.000193 -0.079776 0.000965 0.001737 15 H 0.000055 0.000054 0.000004 -0.001870 0.000058 0.002200 16 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 7 8 9 10 11 12 1 C 0.272597 -0.040287 -0.081861 -0.000070 -0.079776 -0.001870 2 H -0.047365 0.002133 0.000413 0.000191 0.001737 0.002200 3 H -0.048112 -0.000487 0.000337 0.001577 0.000965 0.000058 4 C -0.081861 -0.000070 0.272597 -0.040287 0.000822 0.000055 5 H 0.000337 0.001577 -0.048112 -0.000487 0.000193 0.000004 6 H 0.000413 0.000191 -0.047365 0.002133 0.000842 0.000054 7 C 5.269494 0.397888 0.004571 -0.000063 0.545274 -0.054735 8 H 0.397888 0.460062 -0.000063 0.000002 -0.040752 0.002314 9 C 0.004571 -0.000063 5.269494 0.397888 -0.000035 -0.000002 10 H -0.000063 0.000002 0.397888 0.460062 0.000000 0.000000 11 C 0.545274 -0.040752 -0.000035 0.000000 5.194373 0.399774 12 H -0.054735 0.002314 -0.000002 0.000000 0.399774 0.468199 13 H -0.051330 -0.002133 0.000001 0.000000 0.396084 -0.021613 14 C -0.000035 0.000000 0.545274 -0.040752 0.000000 0.000000 15 H -0.000002 0.000000 -0.054735 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051330 -0.002133 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000822 0.000055 -0.000068 2 H 0.000057 0.000842 0.000054 -0.000009 3 H -0.000062 0.000193 0.000004 0.000000 4 C -0.000068 -0.079776 -0.001870 0.002631 5 H 0.000000 0.000965 0.000058 -0.000062 6 H -0.000009 0.001737 0.002200 0.000057 7 C -0.051330 -0.000035 -0.000002 0.000001 8 H -0.002133 0.000000 0.000000 0.000000 9 C 0.000001 0.545274 -0.054735 -0.051330 10 H 0.000000 -0.040752 0.002314 -0.002133 11 C 0.396084 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466466 0.000000 0.000000 0.000000 14 C 0.000000 5.194373 0.399774 0.396084 15 H 0.000000 0.399774 0.468199 -0.021613 16 H 0.000000 0.396084 -0.021613 0.466466 Mulliken atomic charges: 1 1 C -0.452667 2 H 0.225727 3 H 0.218346 4 C -0.452667 5 H 0.218346 6 H 0.225727 7 C -0.207070 8 H 0.219624 9 C -0.207070 10 H 0.219624 11 C -0.419501 12 H 0.205564 13 H 0.209976 14 C -0.419501 15 H 0.205564 16 H 0.209976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 H 0.000000 3 H 0.000000 4 C -0.008593 5 H 0.000000 6 H 0.000000 7 C 0.012555 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 C -0.003961 12 H 0.000000 13 H 0.000000 14 C -0.003961 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1924 YY= -37.1308 ZZ= -40.7053 XY= 0.0000 XZ= -1.8686 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1829 YY= 1.8787 ZZ= -1.6958 XY= 0.0000 XZ= -1.8686 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0824 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8038 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7232 YYZ= 0.0000 XYZ= 5.0238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3104 YYYY= -120.6124 ZZZZ= -94.9121 XXXY= 0.0000 XXXZ= -41.5613 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2321 ZZZY= 0.0000 XXYY= -185.2544 XXZZ= -198.7185 YYZZ= -33.6398 XXYZ= 0.0000 YYXZ= 1.9402 ZZXY= 0.0000 N-N= 2.132983405619D+02 E-N=-9.647776162438D+02 KE= 2.312831829182D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||cope rearrangement tutorial anti reactant||0,1|C,- 1.831707649,1.4842160638,0.2380997491|H,-2.9096239485,1.5551570849,0.3 236649517|H,-1.401751534,1.8577099168,1.1638175743|C,-1.4352058866,-0. 007064245,0.0691886344|H,-0.3571398133,-0.0705594839,-0.0535114366|H,- 1.8926065297,-0.3936147624,-0.8339287057|C,-1.342153995,2.3179944683,- 0.9202895987|H,-0.2724326619,2.375769697,-1.0314540927|C,-1.8582172845 ,-0.8271637982,1.2630115571|H,-1.3856324206,-0.5678927852,2.1954499411 |C,-2.1215352638,2.9380846618,-1.7805904149|H,-3.1926709383,2.90270841 42,-1.7021471363|H,-1.7225702404,3.5091137756,-2.5972341735|C,-2.75331 23232,-1.7914699465,1.2316582657|H,-3.2459547192,-2.0775538393,0.32050 73802|H,-3.0293506121,-2.3372294818,2.1137601648||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.6926024|RMSD=2.371e-009|RMSF=1.928e-005|Thermal =0.|Dipole=0.0690988,0.0142044,0.0367949|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:27:30 2011.