Entering Link 1 = C:\G03W\l1.exe PID= 3996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2009 ****************************************** %chk=anti_15hexadieneinput.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 6 A5 5 D4 0 H 1 B7 6 A6 5 D5 0 H 2 B8 1 A7 6 D6 0 H 2 B9 1 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 1 A12 6 D11 0 H 5 B14 1 A13 6 D12 0 H 6 B15 5 A14 1 D13 0 Variables: B1 1.54 B2 1.54 B3 1.3552 B4 2.50902 B5 1.3552 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 109.47132 A2 120.00008 A3 132.57451 A4 32.11047 A5 109.47131 A6 109.47107 A7 109.47114 A8 109.47126 A9 119.99992 A10 120. A11 120. A12 152.11047 A13 87.88953 A14 120. D1 -149.99993 D2 161.4819 D3 39.80301 D4 -29.99977 D5 90.0002 D6 -60.00009 D7 59.99988 D8 30.00011 D9 180. D10 0. D11 0. D12 180. D13 180. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(2,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4711 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4711 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4714 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0001 estimate D2E/DX2 ! ! A14 A(2,3,11) 119.9999 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0001 estimate D2E/DX2 ! ! A23 A(1,6,16) 119.9999 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -60.0001 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 59.9999 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 179.9998 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -60.0002 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 59.9999 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 179.9998 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -149.9999 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 30.0001 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -29.9998 estimate D2E/DX2 ! ! D13 D(7,1,6,16) 150.0002 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 90.0002 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -89.9998 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -149.9999 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 30.0001 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 90.0002 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -89.9998 estimate D2E/DX2 ! ! D20 D(10,2,3,4) -29.9998 estimate D2E/DX2 ! ! D21 D(10,2,3,11) 150.0002 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.539999 3 6 0 1.451925 0.000000 2.053332 4 6 0 1.751975 -0.586820 3.237469 5 6 0 -1.751973 -0.586817 -1.697473 6 6 0 -1.451924 0.000002 -0.513336 7 1 0 0.504403 -0.873651 -0.356668 8 1 0 0.504404 0.873652 -0.356664 9 1 0 -0.504400 0.873653 1.896666 10 1 0 -0.504406 -0.873650 1.896666 11 1 0 2.223827 0.463325 1.475061 12 1 0 2.760781 -0.586819 3.594134 13 1 0 0.980073 -1.050145 3.815740 14 1 0 -2.760778 -0.586815 -2.054140 15 1 0 -0.980071 -1.050143 -2.275743 16 1 0 -2.223826 0.463328 0.064935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539999 0.000000 3 C 2.514808 1.539999 0.000000 4 C 3.727597 2.509019 1.355200 0.000000 5 C 2.509019 3.727598 4.967681 6.052379 0.000000 6 C 1.539999 2.514809 3.875581 4.967682 1.355200 7 H 1.070000 2.148263 2.732977 3.815302 2.640315 8 H 1.070000 2.148260 2.732974 4.075193 3.003660 9 H 2.148262 1.070000 2.148260 3.003658 4.075198 10 H 2.148262 1.070000 2.148264 2.640318 3.815302 11 H 2.708483 2.272508 1.070000 2.105120 5.193722 12 H 4.569909 3.490808 2.105120 1.070000 6.954570 13 H 4.077158 2.691161 2.105120 1.070000 6.170435 14 H 3.490808 4.569911 5.912914 6.954571 1.070000 15 H 2.691161 4.077159 5.075263 6.170433 1.070000 16 H 2.272508 2.708485 4.204705 5.193725 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.148262 0.000000 8 H 2.148262 1.747302 0.000000 9 H 2.732979 3.024610 2.468842 0.000000 10 H 2.732977 2.468847 3.024608 1.747302 0.000000 11 H 4.204704 2.845901 2.545584 2.790939 3.067329 12 H 5.912914 4.558767 4.778391 3.959266 3.691221 13 H 5.075265 4.203142 4.619114 3.096370 2.432627 14 H 2.105120 3.691218 3.959268 4.778396 4.558767 15 H 2.105120 2.432624 3.096372 4.619118 4.203142 16 H 1.070000 3.067327 2.790941 2.545591 2.845901 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 3.052261 1.853294 0.000000 14 H 6.197124 7.898773 6.975968 0.000000 15 H 5.159852 6.975966 6.399088 1.853294 0.000000 16 H 4.665841 6.197126 5.159856 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609190 -0.470940 0.204111 2 6 0 -0.609191 0.470943 0.204110 3 6 0 -1.903334 -0.363797 0.204112 4 6 0 -3.023687 0.123049 -0.382708 5 6 0 3.023687 -0.123052 -0.382708 6 6 0 1.903335 0.363798 0.204111 7 1 0 0.582871 -1.088147 -0.669538 8 1 0 0.582868 -1.088142 1.077764 9 1 0 -0.582872 1.088147 1.077761 10 1 0 -0.582870 1.088147 -0.669541 11 1 0 -1.917936 -1.328170 0.667439 12 1 0 -3.922864 -0.456934 -0.382706 13 1 0 -3.009086 1.087422 -0.846035 14 1 0 3.922865 0.456930 -0.382707 15 1 0 3.009084 -1.087426 -0.846032 16 1 0 1.917938 1.328172 0.667435 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999673 1.3136141 1.2848891 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 211.0228882197 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) = -231.680423621 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 5.451895 0.235495 -0.079923 0.002988 -0.085221 0.277474 2 C 0.235495 5.451895 0.277474 -0.085221 0.002988 -0.079922 3 C -0.079923 0.277474 5.279350 0.540279 -0.000070 0.004623 4 C 0.002988 -0.085221 0.540279 5.213507 0.000000 -0.000070 5 C -0.085221 0.002988 -0.000070 0.000000 5.213507 0.540279 6 C 0.277474 -0.079922 0.004623 -0.000070 0.540279 5.279349 7 H 0.390349 -0.043420 0.000212 0.000156 -0.000123 -0.044267 8 H 0.385055 -0.047789 -0.000954 0.000064 -0.001315 -0.046700 9 H -0.047788 0.385055 -0.046700 -0.001315 0.000064 -0.000954 10 H -0.043420 0.390349 -0.044266 -0.000123 0.000156 0.000213 11 H -0.002079 -0.032733 0.398170 -0.038747 -0.000001 0.000011 12 H -0.000073 0.002660 -0.051098 0.393695 0.000000 0.000000 13 H 0.000022 -0.001515 -0.054058 0.400240 0.000000 0.000000 14 H 0.002660 -0.000073 0.000000 0.000000 0.393695 -0.051098 15 H -0.001515 0.000022 0.000000 0.000000 0.400240 -0.054058 16 H -0.032733 -0.002079 0.000011 -0.000001 -0.038747 0.398170 7 8 9 10 11 12 1 C 0.390349 0.385055 -0.047788 -0.043420 -0.002079 -0.000073 2 C -0.043420 -0.047789 0.385055 0.390349 -0.032733 0.002660 3 C 0.000212 -0.000954 -0.046700 -0.044266 0.398170 -0.051098 4 C 0.000156 0.000064 -0.001315 -0.000123 -0.038747 0.393695 5 C -0.000123 -0.001315 0.000064 0.000156 -0.000001 0.000000 6 C -0.044267 -0.046700 -0.000954 0.000213 0.000011 0.000000 7 H 0.482023 -0.022764 0.003161 -0.001327 0.000480 -0.000003 8 H -0.022764 0.500975 -0.001736 0.003161 0.001798 0.000001 9 H 0.003161 -0.001736 0.500974 -0.022764 0.001077 -0.000060 10 H -0.001327 0.003161 -0.022764 0.482023 0.001708 0.000062 11 H 0.000480 0.001798 0.001077 0.001708 0.446715 -0.001298 12 H -0.000003 0.000001 -0.000060 0.000062 -0.001298 0.465166 13 H 0.000007 0.000001 0.000265 0.001594 0.001977 -0.018942 14 H 0.000062 -0.000060 0.000001 -0.000003 0.000000 0.000000 15 H 0.001594 0.000265 0.000001 0.000007 0.000000 0.000000 16 H 0.001708 0.001077 0.001798 0.000480 0.000002 0.000000 13 14 15 16 1 C 0.000022 0.002660 -0.001515 -0.032733 2 C -0.001515 -0.000073 0.000022 -0.002079 3 C -0.054058 0.000000 0.000000 0.000011 4 C 0.400240 0.000000 0.000000 -0.000001 5 C 0.000000 0.393695 0.400240 -0.038747 6 C 0.000000 -0.051098 -0.054058 0.398170 7 H 0.000007 0.000062 0.001594 0.001708 8 H 0.000001 -0.000060 0.000265 0.001077 9 H 0.000265 0.000001 0.000001 0.001798 10 H 0.001594 -0.000003 0.000007 0.000480 11 H 0.001977 0.000000 0.000000 0.000002 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.462601 0.000000 0.000000 0.000000 14 H 0.000000 0.465166 -0.018942 -0.001298 15 H 0.000000 -0.018942 0.462601 0.001977 16 H 0.000000 -0.001298 0.001977 0.446715 Mulliken atomic charges: 1 1 C -0.453186 2 C -0.453186 3 C -0.223050 4 C -0.425453 5 C -0.425453 6 C -0.223050 7 H 0.232151 8 H 0.228921 9 H 0.228921 10 H 0.232151 11 H 0.222919 12 H 0.209889 13 H 0.207809 14 H 0.209889 15 H 0.207809 16 H 0.222919 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 C 0.007886 3 C -0.000131 4 C -0.007755 5 C -0.007755 6 C -0.000131 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 941.9851 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= -1.6457 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= -1076.4793 YYYY= -105.2095 ZZZZ= -82.5187 XXXY= 23.1748 XXXZ= 0.0000 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3432 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228882197D+02 E-N=-9.601092936356D+02 KE= 2.311245408261D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035288444 0.002980063 0.011458526 2 6 0.035288431 0.002979805 -0.011458700 3 6 -0.010745715 -0.028613580 0.052765577 4 6 -0.003703434 0.024779873 -0.048331142 5 6 0.003703414 0.024779865 0.048331154 6 6 0.010745728 -0.028613289 -0.052765345 7 1 0.004900257 -0.006110800 -0.004770495 8 1 0.006102372 0.008751156 -0.003608597 9 1 -0.006102574 0.008751171 0.003608264 10 1 -0.004900029 -0.006110812 0.004770787 11 1 -0.000754600 0.003167251 -0.003854351 12 1 0.000405151 -0.002374199 0.005300436 13 1 0.001783160 -0.002579791 0.004202214 14 1 -0.000405144 -0.002374214 -0.005300422 15 1 -0.001783150 -0.002579772 -0.004202233 16 1 0.000754576 0.003167273 0.003854327 ------------------------------------------------------------------- Cartesian Forces: Max 0.052765577 RMS 0.018669612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847619 RMS 0.009129262 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=-1.52239720D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859789 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257174 RMS(Int)= 0.00009906 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 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 0.00291 0.00000 0.00751 0.00751 2.02952 A1 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00299 0.00000 -0.00905 -0.00928 1.90136 A4 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A7 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A10 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A11 1.91064 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09439 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A23 2.09439 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A24 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 D1 -3.14159 -0.00047 0.00000 -0.00706 -0.00701 3.13459 D2 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D3 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D4 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D5 3.14159 0.00018 0.00000 0.00058 0.00055 -3.14105 D6 -1.04720 -0.00226 0.00000 -0.02997 -0.03004 -1.07724 D7 -1.04720 0.00108 0.00000 0.01203 0.01206 -1.03513 D8 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D9 3.14159 0.00018 0.00000 0.00058 0.00055 -3.14105 D10 -2.61799 0.00065 0.00000 0.04341 0.04352 -2.57448 D11 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D12 -0.52359 0.00247 0.00000 0.06065 0.06055 -0.46304 D13 2.61800 0.00257 0.00000 0.06461 0.06448 2.68248 D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D15 -1.57079 -0.00079 0.00000 0.02928 0.02929 -1.54151 D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D18 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D19 -1.57079 -0.00079 0.00000 0.02928 0.02929 -1.54151 D20 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46304 D21 2.61800 0.00257 0.00000 0.06461 0.06448 2.68248 D22 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D23 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D24 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D25 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D28 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.133293 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012986 0.000981 -0.006060 2 6 0 0.012987 0.000980 1.546057 3 6 0 1.429682 -0.003949 2.108600 4 6 0 1.767961 -0.591544 3.234527 5 6 0 -1.767960 -0.591542 -1.694530 6 6 0 -1.429681 -0.003947 -0.568603 7 1 0 0.505423 -0.876622 -0.369503 8 1 0 0.508108 0.881918 -0.367096 9 1 0 -0.508106 0.881918 1.907093 10 1 0 -0.505422 -0.876622 1.909500 11 1 0 2.178730 0.511698 1.537236 12 1 0 2.777097 -0.562257 3.597808 13 1 0 1.041231 -1.120680 3.820129 14 1 0 -2.777096 -0.562253 -2.057811 15 1 0 -1.041230 -1.120678 -2.280132 16 1 0 -2.178728 0.511701 0.002761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552335 0.000000 3 C 2.559903 1.524304 0.000000 4 C 3.744898 2.506381 1.314311 0.000000 5 C 2.506381 3.744898 5.003396 6.066163 0.000000 6 C 1.524304 2.559903 3.917062 5.003397 1.314311 7 H 1.082139 2.163804 2.785104 3.829400 2.646740 8 H 1.085328 2.163643 2.786239 4.090233 3.018882 9 H 2.163643 1.085328 2.140184 3.018882 4.090233 10 H 2.163804 1.082139 2.132095 2.646741 3.829400 11 H 2.728775 2.225163 1.073974 2.065592 5.218985 12 H 4.592349 3.488154 2.084460 1.072934 6.976191 13 H 4.124224 2.736203 2.080220 1.072870 6.211522 14 H 3.488154 4.592349 5.947072 6.976191 1.072934 15 H 2.736203 4.124223 5.158823 6.211521 1.072870 16 H 2.225163 2.728776 4.209641 5.218986 2.065592 6 7 8 9 10 6 C 0.000000 7 H 2.132095 0.000000 8 H 2.140184 1.758544 0.000000 9 H 2.786239 3.050015 2.490909 0.000000 10 H 2.785105 2.493122 3.050016 1.758544 0.000000 11 H 4.209641 2.891892 2.560180 2.737324 3.044780 12 H 5.947073 4.582454 4.791077 3.966953 3.704611 13 H 5.158824 4.230800 4.671988 3.173413 2.470264 14 H 2.084460 3.704611 3.966953 4.791077 4.582454 15 H 2.080220 2.470264 3.173412 4.671987 4.230800 16 H 1.073974 3.044780 2.737324 2.560180 2.891893 11 12 13 14 15 11 H 0.000000 12 H 2.399454 0.000000 13 H 3.028227 1.836980 0.000000 14 H 6.215943 7.926859 7.031475 0.000000 15 H 5.254054 7.031474 6.445915 1.836980 0.000000 16 H 4.619746 6.215943 5.254056 2.399454 3.028227 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 0.206763 2 6 0 -0.623218 0.462639 0.206763 3 6 0 -1.932578 -0.317780 0.201835 4 6 0 -3.031427 0.100163 -0.385760 5 6 0 3.031427 -0.100163 -0.385761 6 6 0 1.932579 0.317780 0.201835 7 1 0 0.595453 -1.095148 -0.670839 8 1 0 0.591910 -1.095810 1.087701 9 1 0 -0.591909 1.095810 1.087701 10 1 0 -0.595453 1.095148 -0.670840 11 1 0 -1.936043 -1.259860 0.717482 12 1 0 -3.934433 -0.478553 -0.356472 13 1 0 -3.052852 1.033225 -0.914897 14 1 0 3.934433 0.478552 -0.356473 15 1 0 3.052851 -1.033226 -0.914897 16 1 0 1.936044 1.259860 0.717482 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799065 1.2947873 1.2732424 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 211.3483256679 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) = -231.688587702 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 -0.006464644 -0.000753681 0.002886224 2 6 0.006464692 -0.000753570 -0.002886188 3 6 -0.005511447 -0.000242310 -0.003536070 4 6 0.000570687 -0.000223252 -0.001609165 5 6 -0.000570717 -0.000223243 0.001609138 6 6 0.005511432 -0.000242389 0.003536066 7 1 0.003002797 0.000464213 -0.000956146 8 1 0.001226728 0.000553552 0.000159871 9 1 -0.001226718 0.000553547 -0.000159799 10 1 -0.003002826 0.000464212 0.000956068 11 1 -0.000065422 0.002549133 -0.001573104 12 1 -0.000635526 -0.000865696 0.001902570 13 1 0.001268497 -0.001481979 0.002626320 14 1 0.000635520 -0.000865694 -0.001902583 15 1 -0.001268504 -0.001481979 -0.002626309 16 1 0.000065451 0.002549137 0.001573107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006464692 RMS 0.002354338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004871641 RMS 0.001852878 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=-2.57016740D-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)= 0.09426925 RMS(Int)= 0.00449441 Iteration 2 RMS(Cart)= 0.00590559 RMS(Int)= 0.00002397 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 2.93349 -0.00431 0.00130 -0.01147 -0.01017 2.92332 R2 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R3 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R4 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R5 2.88052 -0.00487 -0.00165 -0.01401 -0.01566 2.86486 R6 2.05097 0.00099 0.00162 0.00266 0.00427 2.05524 R7 2.04495 0.00138 0.00128 0.00338 0.00466 2.04961 R8 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 R9 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 R10 2.02755 0.00002 0.00031 0.00016 0.00047 2.02802 R11 2.02743 0.00131 0.00030 0.00287 0.00317 2.03061 R12 2.48369 0.00396 -0.00431 0.00422 -0.00008 2.48360 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 2.02952 0.00202 0.00042 0.00442 0.00484 2.03435 A1 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A2 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A3 1.90136 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A4 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A5 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A6 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A7 1.96551 -0.00321 0.00306 -0.00882 -0.00577 1.95974 A8 1.90135 0.00075 -0.00052 -0.00206 -0.00260 1.89875 A9 1.90476 0.00041 -0.00033 0.00191 0.00157 1.90634 A10 1.90296 0.00105 -0.00043 0.00240 0.00194 1.90491 A11 1.89512 0.00230 -0.00086 0.01670 0.01582 1.91094 A12 1.89287 -0.00128 -0.00099 -0.01033 -0.01135 1.88152 A13 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A14 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A15 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 A16 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A17 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A18 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A19 2.11756 0.00089 0.00129 0.00473 0.00602 2.12359 A20 2.11034 0.00259 0.00089 0.01292 0.01380 2.12414 A21 2.05527 -0.00348 -0.00218 -0.01764 -0.01982 2.03545 A22 2.16133 0.00231 0.00373 0.00943 0.01314 2.17448 A23 2.03793 -0.00293 -0.00315 -0.01376 -0.01692 2.02100 A24 2.08392 0.00061 -0.00058 0.00429 0.00368 2.08760 D1 3.13459 0.00093 -0.00039 0.02107 0.02067 -3.12793 D2 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01754 D3 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D4 1.02867 -0.00017 -0.00103 0.00439 0.00335 1.03203 D5 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D6 -1.07724 -0.00127 -0.00168 -0.01229 -0.01396 -1.09121 D7 -1.03513 0.00070 0.00067 0.01693 0.01760 -1.01754 D8 1.07833 0.00046 0.00174 0.01278 0.01452 1.09286 D9 -3.14105 -0.00040 0.00003 0.00025 0.00028 -3.14077 D10 -2.57448 0.00054 0.00243 0.10964 0.11209 -2.46238 D11 0.57104 0.00076 0.00265 0.12139 0.12401 0.69505 D12 -0.46304 0.00058 0.00338 0.11787 0.12126 -0.34178 D13 2.68248 0.00080 0.00360 0.12961 0.13317 2.81565 D14 1.59616 0.00095 0.00141 0.11635 0.11780 1.71396 D15 -1.54151 0.00117 0.00163 0.12809 0.12971 -1.41180 D16 -2.57448 0.00054 0.00243 0.10964 0.11210 -2.46238 D17 0.57104 0.00076 0.00265 0.12139 0.12401 0.69505 D18 1.59616 0.00095 0.00141 0.11635 0.11780 1.71396 D19 -1.54151 0.00117 0.00163 0.12809 0.12971 -1.41180 D20 -0.46304 0.00058 0.00338 0.11787 0.12126 -0.34178 D21 2.68248 0.00080 0.00360 0.12961 0.13317 2.81565 D22 -3.13177 0.00043 0.00055 0.01438 0.01497 -3.11680 D23 0.01348 0.00028 0.00075 0.01031 0.01110 0.02458 D24 0.00580 0.00019 0.00032 0.00231 0.00259 0.00839 D25 -3.13214 0.00005 0.00053 -0.00176 -0.00127 -3.13342 D26 -3.13177 0.00043 0.00055 0.01438 0.01497 -3.11680 D27 0.00580 0.00019 0.00032 0.00230 0.00259 0.00839 D28 0.01348 0.00028 0.00075 0.01032 0.01111 0.02458 D29 -3.13214 0.00005 0.00053 -0.00176 -0.00127 -3.13342 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.312052 0.001800 NO RMS Displacement 0.094473 0.001200 NO Predicted change in Energy=-1.512823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003061 0.021818 -0.003472 2 6 0 -0.003059 0.021818 1.543469 3 6 0 1.397408 0.031402 2.123905 4 6 0 1.768955 -0.645718 3.187276 5 6 0 -1.768954 -0.645715 -1.647279 6 6 0 -1.397406 0.031404 -0.583908 7 1 0 0.535919 -0.853614 -0.358505 8 1 0 0.539475 0.901513 -0.351675 9 1 0 -0.539473 0.901513 1.891673 10 1 0 -0.535919 -0.853614 1.898502 11 1 0 2.110925 0.657017 1.615551 12 1 0 2.769258 -0.587063 3.571555 13 1 0 1.086764 -1.285811 3.716005 14 1 0 -2.769257 -0.587059 -2.031558 15 1 0 -1.086764 -1.285809 -2.176008 16 1 0 -2.110923 0.657019 -0.075554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546953 0.000000 3 C 2.543625 1.516016 0.000000 4 C 3.707406 2.507536 1.314266 0.000000 5 C 2.507536 3.707405 4.970529 5.990803 0.000000 6 C 1.516016 2.543625 3.891431 4.970529 1.314266 7 H 1.084605 2.162033 2.772684 3.759809 2.648887 8 H 1.087588 2.158652 2.760732 4.053359 3.066162 9 H 2.158652 1.087588 2.136008 3.066162 4.053359 10 H 2.162033 1.084605 2.138179 2.648886 3.759808 11 H 2.732728 2.208529 1.076533 2.069874 5.234179 12 H 4.561074 3.488497 2.088100 1.073181 6.916287 13 H 4.088865 2.759986 2.089577 1.074550 6.109801 14 H 3.488497 4.561074 5.917048 6.916287 1.073181 15 H 2.759986 4.088865 5.137646 6.109801 1.074550 16 H 2.208530 2.732728 4.187768 5.234179 2.069874 6 7 8 9 10 6 C 0.000000 7 H 2.138179 0.000000 8 H 2.136008 1.755144 0.000000 9 H 2.760731 3.049630 2.489324 0.000000 10 H 2.772684 2.498583 3.049630 1.755144 0.000000 11 H 4.187768 2.942711 2.529667 2.675935 3.060694 12 H 5.917048 4.528159 4.751792 3.998195 3.714074 13 H 5.137646 4.134230 4.650800 3.279821 2.474512 14 H 2.088100 3.714074 3.998195 4.751792 4.528159 15 H 2.089577 2.474512 3.279821 4.650799 4.134230 16 H 1.076533 3.060694 2.675935 2.529667 2.942711 11 12 13 14 15 11 H 0.000000 12 H 2.409790 0.000000 13 H 3.038979 1.827539 0.000000 14 H 6.218143 7.878453 6.956410 0.000000 15 H 5.326886 6.956410 6.280131 1.827539 0.000000 16 H 4.547948 6.218144 5.326886 2.409790 3.038979 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 0.227163 2 6 0 0.609575 -0.476113 0.227163 3 6 0 1.926109 0.275519 0.236747 4 6 0 2.994279 -0.082000 -0.440372 5 6 0 -2.994279 0.082000 -0.440372 6 6 0 -1.926109 -0.275519 0.236748 7 1 0 -0.563901 1.114785 -0.648269 8 1 0 -0.556325 1.113412 1.106858 9 1 0 0.556325 -1.113412 1.106858 10 1 0 0.563901 -1.114785 -0.648269 11 1 0 1.961219 1.150903 0.862362 12 1 0 3.910675 0.473424 -0.381717 13 1 0 2.994462 -0.945099 -1.080465 14 1 0 -3.910675 -0.473424 -0.381717 15 1 0 -2.994462 0.945098 -1.080465 16 1 0 -1.961219 -1.150903 0.862363 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7691221 1.3101224 1.3011831 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 211.8816185519 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) = -231.690286338 A.U. after 12 cycles Convg = 0.8534D-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 -0.001658578 -0.001551293 -0.000323292 2 6 0.001658589 -0.001551278 0.000323319 3 6 -0.002755832 0.001664457 -0.002569425 4 6 0.000756970 -0.001678913 0.000700483 5 6 -0.000756976 -0.001678903 -0.000700476 6 6 0.002755830 0.001664428 0.002569377 7 1 0.000861895 0.000994007 -0.000503555 8 1 -0.000015630 0.000065250 0.000406167 9 1 0.000015642 0.000065245 -0.000406149 10 1 -0.000861918 0.000994005 0.000503535 11 1 -0.000258276 0.001163602 0.000258401 12 1 -0.000000079 -0.000497820 0.000300850 13 1 0.000436929 -0.000159281 0.000478054 14 1 0.000000078 -0.000497821 -0.000300848 15 1 -0.000436929 -0.000159282 -0.000478052 16 1 0.000258284 0.001163598 -0.000258390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755832 RMS 0.001127971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002737998 RMS 0.000774385 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 0.27414 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=-1.30969012D-03. Quartic linear search produced a step of 1.35440. Iteration 1 RMS(Cart)= 0.15696167 RMS(Int)= 0.04984831 Iteration 2 RMS(Cart)= 0.09202988 RMS(Int)= 0.00397808 Iteration 3 RMS(Cart)= 0.00588498 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 2.92332 -0.00041 -0.01377 0.01019 -0.00359 2.91973 R2 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R3 2.04961 -0.00021 0.00631 -0.00436 0.00195 2.05156 R4 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R5 2.86486 -0.00200 -0.02121 0.00096 -0.02025 2.84460 R6 2.05524 -0.00008 0.00579 -0.00277 0.00301 2.05826 R7 2.04961 -0.00021 0.00631 -0.00436 0.00195 2.05156 R8 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 R9 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 R10 2.02802 0.00008 0.00063 0.00036 0.00100 2.02901 R11 2.03061 0.00005 0.00430 -0.00275 0.00155 2.03216 R12 2.48360 0.00274 -0.00011 0.00385 0.00374 2.48734 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 2.03435 0.00038 0.00655 -0.00264 0.00391 2.03826 A1 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A2 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A3 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A4 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A5 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A6 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A7 1.95974 -0.00130 -0.00782 0.00038 -0.00746 1.95228 A8 1.89875 0.00048 -0.00352 0.00373 0.00018 1.89893 A9 1.90634 0.00020 0.00213 0.00070 0.00282 1.90916 A10 1.90491 0.00025 0.00263 -0.00342 -0.00082 1.90408 A11 1.91094 0.00089 0.02142 -0.00338 0.01804 1.92898 A12 1.88152 -0.00050 -0.01537 0.00212 -0.01327 1.86824 A13 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A14 2.02100 -0.00064 -0.02292 0.00744 -0.01558 2.00542 A15 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 A16 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A17 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A18 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 A19 2.12359 0.00028 0.00816 -0.00140 0.00674 2.13033 A20 2.12414 0.00054 0.01869 -0.00740 0.01127 2.13542 A21 2.03545 -0.00081 -0.02684 0.00880 -0.01806 2.01740 A22 2.17448 0.00060 0.01780 -0.00360 0.01410 2.18858 A23 2.02100 -0.00064 -0.02292 0.00744 -0.01558 2.00542 A24 2.08760 0.00004 0.00499 -0.00331 0.00157 2.08917 D1 -3.12793 0.00044 0.02800 0.00568 0.03366 -3.09427 D2 -1.01754 0.00025 0.02383 0.00416 0.02799 -0.98954 D3 1.03203 0.00003 0.00454 0.00922 0.01376 1.04579 D4 1.03203 0.00003 0.00454 0.00922 0.01376 1.04579 D5 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D6 -1.09121 -0.00037 -0.01891 0.01277 -0.00613 -1.09734 D7 -1.01754 0.00025 0.02383 0.00416 0.02799 -0.98954 D8 1.09286 0.00006 0.01967 0.00265 0.02233 1.11518 D9 -3.14077 -0.00016 0.00038 0.00771 0.00810 -3.13267 D10 -2.46238 0.00081 0.15182 0.16558 0.31739 -2.14499 D11 0.69505 0.00064 0.16796 0.12607 0.29403 0.98908 D12 -0.34178 0.00082 0.16424 0.16437 0.32860 -0.01318 D13 2.81565 0.00065 0.18037 0.12486 0.30524 3.12089 D14 1.71396 0.00087 0.15954 0.16297 0.32251 2.03647 D15 -1.41180 0.00070 0.17568 0.12347 0.29915 -1.11265 D16 -2.46238 0.00081 0.15182 0.16558 0.31739 -2.14500 D17 0.69505 0.00064 0.16796 0.12607 0.29403 0.98908 D18 1.71396 0.00087 0.15954 0.16297 0.32251 2.03646 D19 -1.41180 0.00070 0.17568 0.12347 0.29915 -1.11265 D20 -0.34178 0.00082 0.16424 0.16436 0.32860 -0.01318 D21 2.81565 0.00065 0.18037 0.12486 0.30524 3.12089 D22 -3.11680 -0.00026 0.02027 -0.04315 -0.02288 -3.13968 D23 0.02458 -0.00012 0.01504 -0.02802 -0.01299 0.01160 D24 0.00839 -0.00009 0.00351 -0.00214 0.00137 0.00976 D25 -3.13342 0.00005 -0.00172 0.01298 0.01127 -3.12215 D26 -3.11680 -0.00026 0.02027 -0.04315 -0.02288 -3.13968 D27 0.00839 -0.00009 0.00351 -0.00214 0.00137 0.00976 D28 0.02458 -0.00012 0.01504 -0.02802 -0.01299 0.01160 D29 -3.13342 0.00005 -0.00173 0.01299 0.01127 -3.12215 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.692482 0.001800 NO RMS Displacement 0.242743 0.001200 NO Predicted change in Energy=-2.325219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048485 0.085732 -0.001006 2 6 0 -0.048483 0.085732 1.541003 3 6 0 1.310289 0.118785 2.187976 4 6 0 1.769320 -0.770241 3.043207 5 6 0 -1.769320 -0.770239 -1.503210 6 6 0 -1.310287 0.118786 -0.647978 7 1 0 0.604160 -0.788033 -0.327143 8 1 0 0.615025 0.960628 -0.317094 9 1 0 -0.615022 0.960628 1.857091 10 1 0 -0.604159 -0.788033 1.867140 11 1 0 1.931934 0.950672 1.896594 12 1 0 2.749567 -0.693013 3.474485 13 1 0 1.193136 -1.624984 3.349560 14 1 0 -2.749567 -0.693009 -1.934488 15 1 0 -1.193137 -1.624982 -1.809563 16 1 0 -1.931931 0.950674 -0.356596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545055 0.000000 3 C 2.526832 1.505300 0.000000 4 C 3.600166 2.508728 1.316244 0.000000 5 C 2.508728 3.600166 4.888681 5.761240 0.000000 6 C 1.505300 2.526832 3.861354 4.888681 1.316244 7 H 1.085636 2.163187 2.765277 3.566115 2.648935 8 H 1.089184 2.158288 2.732666 3.952206 3.176141 9 H 2.158288 1.089184 2.127206 3.176141 3.952205 10 H 2.163187 1.085636 2.142514 2.648935 3.566115 11 H 2.810051 2.190118 1.078602 2.074297 5.312201 12 H 4.470048 3.489110 2.094193 1.073708 6.723374 13 H 3.932311 2.781914 2.098507 1.075372 5.749445 14 H 3.489110 4.470048 5.842614 6.723374 1.073708 15 H 2.781914 3.932311 5.028735 5.749445 1.075372 16 H 2.190118 2.810050 4.204625 5.312201 2.074297 6 7 8 9 10 6 C 0.000000 7 H 2.142514 0.000000 8 H 2.127206 1.748724 0.000000 9 H 2.732666 3.052065 2.498018 0.000000 10 H 2.765277 2.504977 3.052065 1.748724 0.000000 11 H 4.204626 3.119469 2.575803 2.547282 3.075017 12 H 5.842614 4.366255 4.654768 4.083008 3.720225 13 H 5.028735 3.816481 4.523710 3.490314 2.475546 14 H 2.094193 3.720225 4.083008 4.654768 4.366254 15 H 2.098507 2.475546 3.490314 4.523710 3.816480 16 H 1.078602 3.075017 2.547281 2.575803 3.119468 11 12 13 14 15 11 H 0.000000 12 H 2.420736 0.000000 13 H 3.048104 1.818421 0.000000 14 H 6.268598 7.713460 6.658427 0.000000 15 H 5.489596 6.658427 5.684263 1.818421 0.000000 16 H 4.472842 6.268598 5.489595 2.420736 3.048104 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 0.573926 -0.285257 -0.517115 2 6 0 -0.573926 -0.285256 0.517115 3 6 0 -1.925195 -0.318310 -0.145384 4 6 0 -2.880499 0.570716 0.026451 5 6 0 2.880499 0.570716 -0.026451 6 6 0 1.925195 -0.318310 0.145385 7 1 0 0.484127 0.588508 -1.155141 8 1 0 0.469502 -1.160153 -1.157406 9 1 0 -0.469502 -1.160152 1.157408 10 1 0 -0.484126 0.588510 1.155140 11 1 0 -2.083219 -1.150198 -0.813496 12 1 0 -3.827550 0.493486 -0.473528 13 1 0 -2.762454 1.425459 0.668248 14 1 0 3.827550 0.493487 0.473528 15 1 0 2.762455 1.425459 -0.668250 16 1 0 2.083219 -1.150197 0.813497 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3422543 1.3823804 1.3533204 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 212.9158115085 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) = -231.692240352 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 0.004275761 -0.000782011 -0.003357403 2 6 -0.004275779 -0.000782040 0.003357364 3 6 0.002585695 0.000977202 0.000094028 4 6 0.000575881 -0.001851606 -0.000121693 5 6 -0.000575876 -0.001851612 0.000121708 6 6 -0.002585703 0.000977209 -0.000093979 7 1 -0.001214594 0.000339597 0.000482954 8 1 -0.000631006 -0.000338595 0.000914147 9 1 0.000631011 -0.000338588 -0.000914152 10 1 0.001214607 0.000339600 -0.000482936 11 1 -0.000185196 -0.000486366 0.001391531 12 1 0.000101022 0.000886907 -0.000693822 13 1 -0.001125473 0.001254875 -0.000436600 14 1 -0.000101020 0.000886912 0.000693816 15 1 0.001125480 0.001254871 0.000436589 16 1 0.000185189 -0.000486355 -0.001391553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275779 RMS 0.001461735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219409 RMS 0.000823046 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=-4.27075649D-04. Quartic linear search produced a step of 0.14743. Iteration 1 RMS(Cart)= 0.07359690 RMS(Int)= 0.00272073 Iteration 2 RMS(Cart)= 0.00368644 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 2.91973 0.00222 -0.00053 0.00595 0.00542 2.92516 R2 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R3 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R4 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R5 2.84460 0.00188 -0.00299 0.00690 0.00392 2.84852 R6 2.05826 -0.00087 0.00044 -0.00238 -0.00194 2.05632 R7 2.05156 -0.00104 0.00029 -0.00250 -0.00221 2.04935 R8 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 R9 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 R10 2.02901 -0.00012 0.00015 -0.00051 -0.00036 2.02866 R11 2.03216 -0.00052 0.00023 -0.00100 -0.00077 2.03139 R12 2.48734 -0.00117 0.00055 -0.00172 -0.00117 2.48617 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 2.03826 -0.00086 0.00058 -0.00199 -0.00141 2.03685 A1 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A2 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A3 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A4 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A5 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A6 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A7 1.95228 -0.00032 -0.00110 -0.00476 -0.00587 1.94641 A8 1.89893 -0.00017 0.00003 -0.00070 -0.00066 1.89827 A9 1.90916 -0.00012 0.00042 -0.00451 -0.00411 1.90504 A10 1.90408 0.00038 -0.00012 0.00615 0.00602 1.91011 A11 1.92898 -0.00016 0.00266 -0.00350 -0.00088 1.92810 A12 1.86824 0.00041 -0.00196 0.00798 0.00602 1.87426 A13 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A14 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A15 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 A16 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A17 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A18 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A19 2.13033 -0.00051 0.00099 -0.00332 -0.00241 2.12792 A20 2.13542 -0.00124 0.00166 -0.00680 -0.00522 2.13020 A21 2.01740 0.00176 -0.00266 0.01032 0.00757 2.02497 A22 2.18858 -0.00161 0.00208 -0.00786 -0.00581 2.18277 A23 2.00542 0.00168 -0.00230 0.00891 0.00659 2.01201 A24 2.08917 -0.00007 0.00023 -0.00097 -0.00076 2.08841 D1 -3.09427 -0.00039 0.00496 0.00647 0.01144 -3.08283 D2 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D3 1.04579 0.00011 0.00203 0.01732 0.01935 1.06513 D4 1.04579 0.00011 0.00203 0.01732 0.01935 1.06513 D5 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10996 D6 -1.09734 0.00061 -0.00090 0.02817 0.02725 -1.07009 D7 -0.98954 -0.00023 0.00413 0.01067 0.01481 -0.97473 D8 1.11518 -0.00006 0.00329 0.01488 0.01818 1.13336 D9 -3.13267 0.00027 0.00119 0.02153 0.02271 -3.10996 D10 -2.14499 0.00033 0.04679 0.04928 0.09606 -2.04894 D11 0.98908 0.00036 0.04335 0.06118 0.10454 1.09361 D12 -0.01318 -0.00016 0.04844 0.03772 0.08615 0.07297 D13 3.12089 -0.00012 0.04500 0.04961 0.09463 -3.06767 D14 2.03647 0.00048 0.04755 0.04908 0.09662 2.13309 D15 -1.11265 0.00052 0.04410 0.06098 0.10510 -1.00755 D16 -2.14500 0.00033 0.04679 0.04928 0.09606 -2.04894 D17 0.98908 0.00036 0.04335 0.06118 0.10453 1.09361 D18 2.03646 0.00048 0.04755 0.04908 0.09662 2.13309 D19 -1.11265 0.00052 0.04410 0.06098 0.10510 -1.00755 D20 -0.01318 -0.00016 0.04844 0.03772 0.08615 0.07297 D21 3.12089 -0.00012 0.04500 0.04961 0.09463 -3.06767 D22 -3.13968 -0.00006 -0.00337 0.00758 0.00419 -3.13549 D23 0.01160 -0.00063 -0.00191 -0.01869 -0.02062 -0.00902 D24 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D25 -3.12215 -0.00067 0.00166 -0.03115 -0.02947 3.13157 D26 -3.13968 -0.00006 -0.00337 0.00758 0.00419 -3.13549 D27 0.00976 -0.00011 0.00020 -0.00488 -0.00466 0.00510 D28 0.01160 -0.00063 -0.00191 -0.01869 -0.02062 -0.00902 D29 -3.12215 -0.00067 0.00166 -0.03115 -0.02947 3.13157 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.242783 0.001800 NO RMS Displacement 0.073416 0.001200 NO Predicted change in Energy=-2.961619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063585 0.098887 -0.001348 2 6 0 -0.063584 0.098886 1.541345 3 6 0 1.287931 0.140081 2.207594 4 6 0 1.774635 -0.800283 2.988428 5 6 0 -1.774634 -0.800281 -1.448430 6 6 0 -1.287930 0.140083 -0.667596 7 1 0 0.613392 -0.782393 -0.313001 8 1 0 0.643586 0.968164 -0.304732 9 1 0 -0.643584 0.968164 1.844730 10 1 0 -0.613391 -0.782393 1.852998 11 1 0 1.873067 1.022871 2.007415 12 1 0 2.743872 -0.715979 3.442204 13 1 0 1.220907 -1.691803 3.221085 14 1 0 -2.743872 -0.715975 -1.902207 15 1 0 -1.220908 -1.691801 -1.681088 16 1 0 -1.873064 1.022873 -0.467418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547926 0.000000 3 C 2.525894 1.507374 0.000000 4 C 3.560190 2.506312 1.315624 0.000000 5 C 2.506312 3.560190 4.861080 5.681815 0.000000 6 C 1.507374 2.525894 3.860282 4.861080 1.315624 7 H 1.084467 2.161839 2.767555 3.499748 2.644274 8 H 1.088157 2.159568 2.722624 3.905327 3.206748 9 H 2.159568 1.088157 2.132637 3.206748 3.905326 10 H 2.161839 1.084467 2.142830 2.644274 3.499748 11 H 2.857114 2.195810 1.077856 2.072671 5.345322 12 H 4.439143 3.486987 2.092096 1.073518 6.659002 13 H 3.863940 2.770922 2.094626 1.074966 5.618937 14 H 3.486987 4.439143 5.820543 6.659002 1.073518 15 H 2.770922 3.863940 4.977138 5.618937 1.074966 16 H 2.195810 2.857114 4.234017 5.345323 2.072671 6 7 8 9 10 6 C 0.000000 7 H 2.142830 0.000000 8 H 2.132637 1.750836 0.000000 9 H 2.722624 3.049630 2.505393 0.000000 10 H 2.767555 2.489287 3.049629 1.750836 0.000000 11 H 4.234017 3.198451 2.619282 2.522497 3.076572 12 H 5.820543 4.317977 4.613791 4.106473 3.714997 13 H 4.977138 3.699441 4.454223 3.527903 2.462384 14 H 2.092096 3.714997 4.106473 4.613791 4.317977 15 H 2.094626 2.462385 3.527904 4.454223 3.699441 16 H 1.077856 3.076572 2.522497 2.619283 3.198452 11 12 13 14 15 11 H 0.000000 12 H 2.416716 0.000000 13 H 3.044300 1.822238 0.000000 14 H 6.294827 7.660160 6.551322 0.000000 15 H 5.526950 6.551322 5.476655 1.822238 0.000000 16 H 4.489799 6.294827 5.526950 2.416716 3.044300 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 -0.297453 -0.532269 2 6 0 -0.561879 -0.297452 0.532269 3 6 0 -1.927281 -0.338648 -0.105035 4 6 0 -2.840905 0.601716 0.003934 5 6 0 2.840905 0.601716 -0.003934 6 6 0 1.927281 -0.338648 0.105035 7 1 0 0.460932 0.583827 -1.156149 8 1 0 0.435588 -1.166730 -1.174526 9 1 0 -0.435588 -1.166729 1.174527 10 1 0 -0.460932 0.583827 1.156148 11 1 0 -2.137287 -1.221438 -0.686715 12 1 0 -3.801363 0.517411 -0.468141 13 1 0 -2.675886 1.493236 0.581439 14 1 0 3.801363 0.517411 0.468140 15 1 0 2.675886 1.493236 -0.581439 16 1 0 2.137287 -1.221438 0.686715 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7480783 1.4092656 1.3694469 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 213.2159922845 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) = -231.692530354 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 0.001660509 -0.000333587 -0.001661465 2 6 -0.001660525 -0.000333593 0.001661494 3 6 0.000274554 0.001641782 0.000884127 4 6 0.000011279 -0.000776117 0.001233639 5 6 -0.000011268 -0.000776113 -0.001233652 6 6 -0.000274518 0.001641820 -0.000884187 7 1 -0.000635133 0.000098936 0.000173241 8 1 -0.000548593 -0.000323203 0.000260402 9 1 0.000548587 -0.000323202 -0.000260421 10 1 0.000635132 0.000098937 -0.000173229 11 1 0.000102347 -0.000674785 -0.000108429 12 1 0.000261627 0.000095971 -0.000661812 13 1 -0.000223795 0.000270994 -0.000641831 14 1 -0.000261628 0.000095965 0.000661829 15 1 0.000223788 0.000270992 0.000641842 16 1 -0.000102363 -0.000674796 0.000108452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661494 RMS 0.000756946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931176 RMS 0.000443457 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 0.03450 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=-1.82390372D-04. Quartic linear search produced a step of 0.13867. Iteration 1 RMS(Cart)= 0.04117565 RMS(Int)= 0.00073897 Iteration 2 RMS(Cart)= 0.00123462 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 2.92516 0.00193 0.00075 0.00649 0.00725 2.93240 R2 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R3 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R4 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R5 2.84852 0.00071 0.00054 0.00293 0.00347 2.85199 R6 2.05632 -0.00062 -0.00027 -0.00214 -0.00241 2.05391 R7 2.04935 -0.00045 -0.00031 -0.00136 -0.00167 2.04768 R8 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 R9 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 R10 2.02866 -0.00004 -0.00005 -0.00029 -0.00034 2.02831 R11 2.03139 -0.00025 -0.00011 -0.00044 -0.00055 2.03084 R12 2.48617 0.00027 -0.00016 0.00107 0.00091 2.48708 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 2.03685 -0.00048 -0.00020 -0.00121 -0.00141 2.03545 A1 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A2 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A3 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A4 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A5 1.91011 -0.00009 0.00084 0.00219 0.00302 1.91313 A6 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A7 1.94641 0.00027 -0.00081 -0.00202 -0.00285 1.94356 A8 1.89827 -0.00006 -0.00009 0.00027 0.00019 1.89846 A9 1.90504 -0.00011 -0.00057 -0.00247 -0.00305 1.90199 A10 1.91011 -0.00009 0.00084 0.00219 0.00302 1.91313 A11 1.92810 -0.00027 -0.00012 -0.00223 -0.00237 1.92573 A12 1.87426 0.00026 0.00083 0.00454 0.00538 1.87964 A13 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A14 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A15 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 A16 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A17 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A18 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A19 2.12792 -0.00013 -0.00033 -0.00110 -0.00150 2.12643 A20 2.13020 -0.00056 -0.00072 -0.00337 -0.00416 2.12604 A21 2.02497 0.00070 0.00105 0.00475 0.00574 2.03071 A22 2.18277 -0.00077 -0.00081 -0.00486 -0.00580 2.17697 A23 2.01201 0.00064 0.00091 0.00401 0.00479 2.01680 A24 2.08841 0.00013 -0.00011 0.00088 0.00065 2.08906 D1 -3.08283 -0.00017 0.00159 -0.00061 0.00098 -3.08184 D2 -0.97473 -0.00015 0.00205 0.00102 0.00308 -0.97165 D3 1.06513 0.00007 0.00268 0.00523 0.00791 1.07305 D4 1.06513 0.00007 0.00268 0.00523 0.00791 1.07305 D5 -3.10996 0.00009 0.00315 0.00686 0.01001 -3.09995 D6 -1.07009 0.00030 0.00378 0.01108 0.01484 -1.05524 D7 -0.97473 -0.00015 0.00205 0.00102 0.00308 -0.97165 D8 1.13336 -0.00012 0.00252 0.00265 0.00518 1.13854 D9 -3.10996 0.00009 0.00315 0.00686 0.01001 -3.09995 D10 -2.04894 0.00032 0.01332 0.04531 0.05863 -1.99031 D11 1.09361 -0.00013 0.01450 0.01398 0.02846 1.12207 D12 0.07297 0.00018 0.01195 0.03925 0.05121 0.12417 D13 -3.06767 -0.00027 0.01312 0.00792 0.02103 -3.04664 D14 2.13309 0.00028 0.01340 0.04481 0.05822 2.19131 D15 -1.00755 -0.00017 0.01457 0.01348 0.02804 -0.97950 D16 -2.04894 0.00032 0.01332 0.04531 0.05863 -1.99031 D17 1.09361 -0.00013 0.01450 0.01398 0.02846 1.12207 D18 2.13309 0.00028 0.01340 0.04481 0.05822 2.19131 D19 -1.00755 -0.00017 0.01457 0.01348 0.02805 -0.97950 D20 0.07297 0.00018 0.01195 0.03925 0.05121 0.12417 D21 -3.06767 -0.00027 0.01312 0.00792 0.02103 -3.04663 D22 -3.13549 -0.00074 0.00058 -0.03376 -0.03316 3.11453 D23 -0.00902 0.00002 -0.00286 -0.01000 -0.01284 -0.02186 D24 0.00510 -0.00027 -0.00065 -0.00116 -0.00182 0.00328 D25 3.13157 0.00049 -0.00409 0.02260 0.01850 -3.13311 D26 -3.13549 -0.00074 0.00058 -0.03376 -0.03316 3.11453 D27 0.00510 -0.00027 -0.00065 -0.00116 -0.00182 0.00328 D28 -0.00902 0.00002 -0.00286 -0.01000 -0.01284 -0.02186 D29 3.13157 0.00049 -0.00409 0.02260 0.01850 -3.13311 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.145469 0.001800 NO RMS Displacement 0.041110 0.001200 NO Predicted change in Energy=-9.701576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075359 0.113517 -0.002213 2 6 0 -0.075358 0.113517 1.542210 3 6 0 1.269553 0.155500 2.225706 4 6 0 1.767643 -0.815824 2.960938 5 6 0 -1.767643 -0.815822 -1.420941 6 6 0 -1.269552 0.155502 -0.685709 7 1 0 0.623057 -0.771829 -0.302790 8 1 0 0.661390 0.980289 -0.296475 9 1 0 -0.661388 0.980290 1.836472 10 1 0 -0.623057 -0.771829 1.842786 11 1 0 1.848434 1.048166 2.057737 12 1 0 2.741667 -0.746246 3.406461 13 1 0 1.223088 -1.724028 3.144106 14 1 0 -2.741666 -0.746243 -1.866464 15 1 0 -1.223089 -1.724026 -1.604109 16 1 0 -1.848432 1.048168 -0.517739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551760 0.000000 3 C 2.528139 1.509210 0.000000 4 C 3.536631 2.504619 1.316104 0.000000 5 C 2.504619 3.536631 4.844178 5.630196 0.000000 6 C 1.509210 2.528139 3.863081 4.844178 1.316104 7 H 1.083586 2.162324 2.769691 3.458891 2.639630 8 H 1.086884 2.162141 2.722414 3.880793 3.223452 9 H 2.162141 1.086884 2.135489 3.223452 3.880793 10 H 2.162324 1.083586 2.142088 2.639630 3.458891 11 H 2.874153 2.200071 1.077111 2.072862 5.352725 12 H 4.412193 3.485721 2.091518 1.073338 6.606249 13 H 3.820101 2.761993 2.092425 1.074674 5.532536 14 H 3.485721 4.412193 5.800765 6.606248 1.073338 15 H 2.761993 3.820101 4.940988 5.532536 1.074674 16 H 2.200071 2.874153 4.247962 5.352725 2.072862 6 7 8 9 10 6 C 0.000000 7 H 2.142088 0.000000 8 H 2.135489 1.752549 0.000000 9 H 2.722414 3.048961 2.509821 0.000000 10 H 2.769691 2.481189 3.048961 1.752549 0.000000 11 H 4.247962 3.222734 2.637422 2.520471 3.076825 12 H 5.800765 4.271733 4.584780 4.126327 3.710404 13 H 4.940988 3.625990 4.412078 3.546053 2.451197 14 H 2.091518 3.710404 4.126327 4.584780 4.271732 15 H 2.092425 2.451197 3.546053 4.412077 3.625990 16 H 1.077111 3.076825 2.520471 2.637422 3.222734 11 12 13 14 15 11 H 0.000000 12 H 2.415954 0.000000 13 H 3.042419 1.825094 0.000000 14 H 6.299863 7.607278 6.463834 0.000000 15 H 5.525253 6.463834 5.341285 1.825094 0.000000 16 H 4.505541 6.299863 5.525252 2.415954 3.042419 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 0.554829 -0.308929 -0.542360 2 6 0 -0.554829 -0.308929 0.542360 3 6 0 -1.929961 -0.350913 -0.078097 4 6 0 -2.815092 0.620411 -0.005963 5 6 0 2.815092 0.620411 0.005963 6 6 0 1.929961 -0.350913 0.078097 7 1 0 0.446157 0.576417 -1.157592 8 1 0 0.417228 -1.175702 -1.183521 9 1 0 -0.417228 -1.175701 1.183521 10 1 0 -0.446157 0.576417 1.157591 11 1 0 -2.161543 -1.243579 -0.634591 12 1 0 -3.772423 0.550832 -0.486305 13 1 0 -2.616856 1.528615 0.533289 14 1 0 3.772423 0.550833 0.486306 15 1 0 2.616856 1.528615 -0.533289 16 1 0 2.161543 -1.243579 0.634591 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3381329 1.4267110 1.3807529 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 213.3652168462 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 0.000185254 0.000341446 -0.000709219 2 6 -0.000185251 0.000341420 0.000709208 3 6 0.000212396 -0.000420868 -0.000827719 4 6 0.000161672 -0.000177678 -0.000364375 5 6 -0.000161682 -0.000177684 0.000364394 6 6 -0.000212414 -0.000420896 0.000827740 7 1 -0.000002385 0.000005461 -0.000059519 8 1 0.000060905 -0.000061968 -0.000005714 9 1 -0.000060896 -0.000061971 0.000005709 10 1 0.000002380 0.000005458 0.000059524 11 1 -0.000191850 0.000078416 0.000239086 12 1 -0.000115587 0.000089429 0.000334351 13 1 -0.000049377 0.000145786 0.000179510 14 1 0.000115594 0.000089435 -0.000334362 15 1 0.000049382 0.000145791 -0.000179518 16 1 0.000191858 0.000078424 -0.000239097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827740 RMS 0.000292412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456054 RMS 0.000142433 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= 5.83D-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 0.14365 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=-1.04851868D-05. Quartic linear search produced a step of -0.28897. Iteration 1 RMS(Cart)= 0.01177004 RMS(Int)= 0.00007060 Iteration 2 RMS(Cart)= 0.00013181 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 2.93240 0.00036 -0.00209 0.00349 0.00140 2.93380 R2 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R3 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R4 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R5 2.85199 -0.00019 -0.00100 0.00080 -0.00020 2.85179 R6 2.05391 -0.00002 0.00070 -0.00083 -0.00013 2.05378 R7 2.04768 0.00001 0.00048 -0.00052 -0.00004 2.04764 R8 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 R9 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 R10 2.02831 0.00004 0.00010 0.00000 0.00009 2.02841 R11 2.03084 -0.00007 0.00016 -0.00039 -0.00023 2.03061 R12 2.48708 0.00004 -0.00026 0.00046 0.00020 2.48728 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 2.03545 -0.00008 0.00041 -0.00069 -0.00029 2.03516 A1 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A2 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A3 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A4 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A5 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A6 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A7 1.94356 -0.00019 0.00082 -0.00073 0.00010 1.94366 A8 1.89846 0.00003 -0.00005 0.00055 0.00050 1.89896 A9 1.90199 0.00012 0.00088 -0.00035 0.00053 1.90252 A10 1.91313 0.00012 -0.00087 0.00108 0.00020 1.91334 A11 1.92573 -0.00001 0.00069 -0.00184 -0.00115 1.92458 A12 1.87964 -0.00006 -0.00155 0.00138 -0.00017 1.87946 A13 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A14 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A15 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 A16 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A17 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A18 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A19 2.12643 0.00008 0.00043 -0.00008 0.00035 2.12678 A20 2.12604 -0.00003 0.00120 -0.00162 -0.00041 2.12563 A21 2.03071 -0.00005 -0.00166 0.00171 0.00006 2.03076 A22 2.17697 0.00005 0.00168 -0.00162 0.00007 2.17704 A23 2.01680 -0.00005 -0.00138 0.00142 0.00005 2.01684 A24 2.08906 0.00001 -0.00019 0.00029 0.00012 2.08918 D1 -3.08184 -0.00010 -0.00028 -0.00755 -0.00784 -3.08968 D2 -0.97165 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D3 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D4 1.07305 -0.00003 -0.00229 -0.00453 -0.00682 1.06623 D5 -3.09995 0.00002 -0.00289 -0.00328 -0.00618 -3.10612 D6 -1.05524 0.00004 -0.00429 -0.00152 -0.00580 -1.06105 D7 -0.97165 -0.00004 -0.00089 -0.00630 -0.00719 -0.97885 D8 1.13854 0.00001 -0.00150 -0.00505 -0.00655 1.13199 D9 -3.09995 0.00002 -0.00289 -0.00328 -0.00618 -3.10612 D10 -1.99031 -0.00017 -0.01694 -0.00028 -0.01722 -2.00753 D11 1.12207 0.00012 -0.00822 0.00318 -0.00504 1.11703 D12 0.12417 -0.00016 -0.01480 -0.00246 -0.01727 0.10691 D13 -3.04664 0.00013 -0.00608 0.00100 -0.00508 -3.05171 D14 2.19131 -0.00017 -0.01682 -0.00122 -0.01805 2.17326 D15 -0.97950 0.00012 -0.00810 0.00224 -0.00586 -0.98536 D16 -1.99031 -0.00017 -0.01694 -0.00028 -0.01722 -2.00753 D17 1.12207 0.00012 -0.00822 0.00318 -0.00504 1.11703 D18 2.19131 -0.00017 -0.01682 -0.00122 -0.01805 2.17326 D19 -0.97950 0.00012 -0.00810 0.00224 -0.00586 -0.98536 D20 0.12417 -0.00016 -0.01480 -0.00246 -0.01727 0.10691 D21 -3.04663 0.00013 -0.00608 0.00100 -0.00508 -3.05171 D22 3.11453 0.00046 0.00958 0.00318 0.01276 3.12729 D23 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01810 D24 0.00328 0.00016 0.00053 -0.00043 0.00010 0.00339 D25 -3.13311 -0.00034 -0.00535 -0.00356 -0.00890 3.14118 D26 3.11453 0.00046 0.00958 0.00318 0.01276 3.12729 D27 0.00328 0.00016 0.00053 -0.00043 0.00010 0.00339 D28 -0.02186 -0.00005 0.00371 0.00005 0.00376 -0.01810 D29 -3.13311 -0.00034 -0.00535 -0.00356 -0.00890 3.14118 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.035807 0.001800 NO RMS Displacement 0.011763 0.001200 NO Predicted change in Energy=-1.655825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071188 0.114109 -0.002980 2 6 0 -0.071187 0.114109 1.542977 3 6 0 1.277415 0.150582 2.219240 4 6 0 1.767955 -0.815417 2.966653 5 6 0 -1.767955 -0.815414 -1.426657 6 6 0 -1.277414 0.150584 -0.679243 7 1 0 0.619742 -0.769556 -0.306845 8 1 0 0.652697 0.982489 -0.301189 9 1 0 -0.652694 0.982490 1.841187 10 1 0 -0.619741 -0.769556 1.846842 11 1 0 1.860854 1.038811 2.044623 12 1 0 2.740287 -0.745899 3.415986 13 1 0 1.214961 -1.715577 3.163054 14 1 0 -2.740286 -0.745895 -1.875989 15 1 0 -1.214961 -1.715575 -1.623057 16 1 0 -1.860852 1.038814 -0.504626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552499 0.000000 3 C 2.528750 1.509102 0.000000 4 C 3.544257 2.504659 1.316210 0.000000 5 C 2.504659 3.544257 4.847679 5.639489 0.000000 6 C 1.509102 2.528750 3.863723 4.847679 1.316210 7 H 1.083563 2.163351 2.767724 3.469336 2.637646 8 H 1.086814 2.163109 2.726703 3.892951 3.218491 9 H 2.163109 1.086814 2.135490 3.218491 3.892951 10 H 2.163351 1.083563 2.141153 2.637646 3.469336 11 H 2.872396 2.199887 1.076960 2.072904 5.353148 12 H 4.421881 3.485994 2.091858 1.073387 6.616665 13 H 3.831415 2.761625 2.092184 1.074553 5.547389 14 H 3.485994 4.421881 5.806591 6.616665 1.073387 15 H 2.761625 3.831415 4.945476 5.547389 1.074553 16 H 2.199887 2.872396 4.249367 5.353148 2.072904 6 7 8 9 10 6 C 0.000000 7 H 2.141153 0.000000 8 H 2.135490 1.752364 0.000000 9 H 2.726703 3.050049 2.508748 0.000000 10 H 2.767724 2.484892 3.050049 1.752364 0.000000 11 H 4.249367 3.215580 2.639252 2.522396 3.076144 12 H 5.806591 4.284477 4.600299 4.120635 3.708444 13 H 4.945476 3.645468 4.426814 3.537659 2.448163 14 H 2.091858 3.708444 4.120635 4.600299 4.284477 15 H 2.092184 2.448163 3.537659 4.426814 3.645469 16 H 1.076960 3.076144 2.522396 2.639252 3.215580 11 12 13 14 15 11 H 0.000000 12 H 2.416449 0.000000 13 H 3.042157 1.825067 0.000000 14 H 6.302925 7.618508 6.478905 0.000000 15 H 5.522605 6.478905 5.367624 1.825067 0.000000 16 H 4.511071 6.302925 5.522605 2.416449 3.042157 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 6 0 0.558006 -0.310373 -0.539623 3 6 0 1.929849 -0.346847 0.088154 4 6 0 2.819743 0.619152 0.002449 5 6 0 -2.819743 0.619152 -0.002449 6 6 0 -1.929849 -0.346847 -0.088154 7 1 0 -0.451322 0.573292 1.157575 8 1 0 -0.426274 -1.178753 1.179723 9 1 0 0.426274 -1.178753 -1.179722 10 1 0 0.451322 0.573292 -1.157575 11 1 0 2.159139 -1.235076 0.652350 12 1 0 3.779015 0.549633 0.479026 13 1 0 2.626503 1.519312 -0.551657 14 1 0 -3.779015 0.549633 -0.479026 15 1 0 -2.626503 1.519312 0.551657 16 1 0 -2.159139 -1.235076 -0.652350 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3851929 1.4229673 1.3780059 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 213.2948532312 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 -0.000254851 -0.000052527 -0.000036002 2 6 0.000254852 -0.000052519 0.000036002 3 6 -0.000111143 -0.000063412 0.000107880 4 6 -0.000067543 0.000174857 -0.000057121 5 6 0.000067546 0.000174860 0.000057114 6 6 0.000111141 -0.000063412 -0.000107877 7 1 0.000059182 -0.000026871 0.000050122 8 1 0.000005629 0.000038018 0.000031717 9 1 -0.000005630 0.000038018 -0.000031713 10 1 -0.000059180 -0.000026870 -0.000050126 11 1 0.000034307 0.000020333 -0.000059562 12 1 -0.000000266 -0.000040458 -0.000012082 13 1 0.000035679 -0.000049944 0.000003391 14 1 0.000000264 -0.000040458 0.000012084 15 1 -0.000035680 -0.000049946 -0.000003389 16 1 -0.000034307 0.000020333 0.000059562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254852 RMS 0.000080451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111330 RMS 0.000041730 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=-8.37211467D-07. Quartic linear search produced a step of -0.08443. Iteration 1 RMS(Cart)= 0.00248699 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 2.93380 -0.00007 -0.00012 -0.00024 -0.00036 2.93344 R2 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R3 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R4 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R5 2.85179 -0.00010 0.00002 -0.00044 -0.00042 2.85137 R6 2.05378 0.00002 0.00001 0.00012 0.00013 2.05391 R7 2.04764 0.00004 0.00000 0.00013 0.00013 2.04777 R8 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 R9 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 R10 2.02841 -0.00001 -0.00001 0.00000 -0.00001 2.02840 R11 2.03061 0.00002 0.00002 0.00004 0.00006 2.03067 R12 2.48728 -0.00011 -0.00002 -0.00023 -0.00025 2.48703 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 2.03516 0.00005 0.00002 0.00011 0.00014 2.03530 A1 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A2 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A3 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A4 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A5 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A6 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A7 1.94366 0.00003 -0.00001 0.00019 0.00018 1.94383 A8 1.89896 -0.00004 -0.00004 -0.00053 -0.00057 1.89839 A9 1.90252 -0.00005 -0.00005 -0.00007 -0.00012 1.90240 A10 1.91334 -0.00001 -0.00002 -0.00024 -0.00025 1.91308 A11 1.92458 0.00005 0.00010 0.00068 0.00078 1.92536 A12 1.87946 0.00002 0.00001 -0.00006 -0.00004 1.87942 A13 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A14 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A15 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 A16 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A17 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A18 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 A19 2.12678 0.00001 -0.00003 0.00014 0.00011 2.12689 A20 2.12563 0.00004 0.00003 0.00027 0.00031 2.12594 A21 2.03076 -0.00005 -0.00001 -0.00041 -0.00042 2.03035 A22 2.17704 0.00004 -0.00001 0.00034 0.00034 2.17738 A23 2.01684 -0.00004 0.00000 -0.00030 -0.00031 2.01654 A24 2.08918 -0.00001 -0.00001 -0.00004 -0.00005 2.08913 D1 -3.08968 0.00006 0.00066 0.00196 0.00263 -3.08706 D2 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D3 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D4 1.06623 0.00000 0.00058 0.00104 0.00161 1.06784 D5 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D6 -1.06105 -0.00005 0.00049 0.00011 0.00060 -1.06045 D7 -0.97885 0.00003 0.00061 0.00144 0.00205 -0.97680 D8 1.13199 0.00001 0.00055 0.00092 0.00147 1.13346 D9 -3.10612 -0.00002 0.00052 0.00051 0.00103 -3.10509 D10 -2.00753 0.00000 0.00145 -0.00347 -0.00202 -2.00955 D11 1.11703 -0.00003 0.00043 -0.00333 -0.00291 1.11412 D12 0.10691 -0.00001 0.00146 -0.00297 -0.00152 0.10539 D13 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D14 2.17326 0.00004 0.00152 -0.00277 -0.00125 2.17201 D15 -0.98536 0.00001 0.00049 -0.00264 -0.00214 -0.98750 D16 -2.00753 0.00000 0.00145 -0.00347 -0.00202 -2.00955 D17 1.11703 -0.00003 0.00043 -0.00333 -0.00291 1.11412 D18 2.17326 0.00004 0.00152 -0.00277 -0.00125 2.17201 D19 -0.98536 0.00001 0.00049 -0.00264 -0.00214 -0.98750 D20 0.10691 -0.00001 0.00146 -0.00297 -0.00152 0.10539 D21 -3.05171 -0.00004 0.00043 -0.00284 -0.00241 -3.05412 D22 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D23 -0.01810 0.00001 -0.00032 0.00038 0.00007 -0.01804 D24 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D25 3.14118 0.00004 0.00075 0.00024 0.00100 -3.14101 D26 3.12729 -0.00004 -0.00108 0.00049 -0.00059 3.12670 D27 0.00339 -0.00001 -0.00001 0.00035 0.00034 0.00372 D28 -0.01810 0.00001 -0.00032 0.00038 0.00007 -0.01804 D29 3.14118 0.00004 0.00075 0.00024 0.00100 -3.14101 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007084 0.001800 NO RMS Displacement 0.002486 0.001200 NO Predicted change in Energy=-5.470985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071056 0.112174 -0.002896 2 6 0 -0.071055 0.112174 1.542894 3 6 0 1.277286 0.150483 2.219077 4 6 0 1.768487 -0.813546 2.968367 5 6 0 -1.768486 -0.813544 -1.428370 6 6 0 -1.277285 0.150484 -0.679080 7 1 0 0.619343 -0.771738 -0.306770 8 1 0 0.653241 0.980372 -0.300566 9 1 0 -0.653239 0.980372 1.840563 10 1 0 -0.619343 -0.771737 1.846767 11 1 0 1.860535 1.038418 2.041900 12 1 0 2.741003 -0.742776 3.417095 13 1 0 1.216377 -1.713843 3.166802 14 1 0 -2.741003 -0.742772 -1.877098 15 1 0 -1.216377 -1.713841 -1.626806 16 1 0 -1.860532 1.038420 -0.501903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552308 0.000000 3 C 2.528562 1.508879 0.000000 4 C 3.544945 2.504565 1.316079 0.000000 5 C 2.504565 3.544945 4.848705 5.642824 0.000000 6 C 1.508879 2.528562 3.863308 4.848705 1.316079 7 H 1.083632 2.163146 2.768263 3.471138 2.638458 8 H 1.086882 2.162571 2.725206 3.892022 3.217893 9 H 2.162571 1.086882 2.135162 3.217893 3.892022 10 H 2.163146 1.083632 2.141566 2.638458 3.471138 11 H 2.870776 2.199539 1.077033 2.072820 5.351853 12 H 4.422205 3.485863 2.091799 1.073385 6.619594 13 H 3.833157 2.762046 2.092273 1.074587 5.552977 14 H 3.485863 4.422205 5.807168 6.619594 1.073385 15 H 2.762046 3.833157 4.948219 5.552977 1.074587 16 H 2.199539 2.870776 4.247125 5.351853 2.072820 6 7 8 9 10 6 C 0.000000 7 H 2.141566 0.000000 8 H 2.135162 1.752448 0.000000 9 H 2.725206 3.049654 2.508252 0.000000 10 H 2.768263 2.484363 3.049654 1.752448 0.000000 11 H 4.247125 3.214571 2.635920 2.522492 3.076448 12 H 5.807168 4.285959 4.598803 4.120142 3.709271 13 H 4.948219 3.648248 4.427026 3.537396 2.449474 14 H 2.091799 3.709271 4.120142 4.598803 4.285959 15 H 2.092273 2.449474 3.537396 4.427026 3.648248 16 H 1.077033 3.076448 2.522492 2.635920 3.214571 11 12 13 14 15 11 H 0.000000 12 H 2.416410 0.000000 13 H 3.042250 1.824857 0.000000 14 H 6.301217 7.621080 6.484193 0.000000 15 H 5.522836 6.484193 5.375590 1.824857 0.000000 16 H 4.507469 6.301217 5.522836 2.416410 3.042250 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 -0.308474 -0.539387 2 6 0 -0.558101 -0.308474 0.539387 3 6 0 -1.929628 -0.346783 -0.088436 4 6 0 -2.821411 0.617246 -0.002200 5 6 0 2.821411 0.617246 0.002200 6 6 0 1.929628 -0.346783 0.088436 7 1 0 0.451681 0.575438 -1.157151 8 1 0 0.425618 -1.176671 -1.179695 9 1 0 -0.425618 -1.176671 1.179695 10 1 0 -0.451681 0.575438 1.157151 11 1 0 -2.156721 -1.234718 -0.654120 12 1 0 -3.780258 0.546474 -0.479440 13 1 0 -2.630393 1.517543 0.552519 14 1 0 3.780258 0.546474 0.479440 15 1 0 2.630393 1.517543 -0.552519 16 1 0 2.156721 -1.234718 0.654120 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186775 1.4219788 1.3774941 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 213.2983419550 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 -0.000003227 0.000014475 -0.000064464 2 6 0.000003226 0.000014474 0.000064466 3 6 -0.000032517 0.000007277 -0.000029992 4 6 0.000015906 -0.000019974 0.000039887 5 6 -0.000015907 -0.000019976 -0.000039885 6 6 0.000032519 0.000007280 0.000029987 7 1 -0.000008636 0.000006436 -0.000001676 8 1 0.000004980 -0.000000208 -0.000000960 9 1 -0.000004980 -0.000000209 0.000000959 10 1 0.000008635 0.000006436 0.000001677 11 1 -0.000004847 0.000002049 -0.000005111 12 1 0.000002282 -0.000004959 -0.000003215 13 1 0.000003340 -0.000005096 -0.000004501 14 1 -0.000002282 -0.000004959 0.000003215 15 1 -0.000003340 -0.000005095 0.000004500 16 1 0.000004846 0.000002049 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064466 RMS 0.000019283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064720 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 --- 0.04432 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 0.623861000.000001000.000001000.00000 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=-4.19712445D-08. Quartic linear search produced a step of -0.05617. Iteration 1 RMS(Cart)= 0.00040079 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 2.93344 0.00006 0.00002 0.00018 0.00020 2.93364 R2 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R3 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R4 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R5 2.85137 -0.00002 0.00002 -0.00010 -0.00007 2.85130 R6 2.05391 0.00000 -0.00001 0.00002 0.00001 2.05392 R7 2.04777 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R8 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 R9 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48703 0.00005 0.00001 0.00006 0.00007 2.48710 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 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 A1 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A2 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A3 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A4 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A5 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A6 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A7 1.94383 0.00000 -0.00001 0.00000 -0.00001 1.94382 A8 1.89839 0.00000 0.00003 -0.00002 0.00002 1.89840 A9 1.90240 0.00000 0.00001 -0.00003 -0.00002 1.90238 A10 1.91308 0.00001 0.00001 0.00007 0.00008 1.91317 A11 1.92536 -0.00001 -0.00004 -0.00002 -0.00006 1.92530 A12 1.87942 0.00000 0.00000 -0.00001 0.00000 1.87942 A13 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A14 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A15 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A16 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A17 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A18 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A19 2.12689 0.00000 -0.00001 0.00003 0.00002 2.12691 A20 2.12594 0.00000 -0.00002 0.00003 0.00001 2.12596 A21 2.03035 0.00000 0.00002 -0.00005 -0.00003 2.03032 A22 2.17738 0.00001 -0.00002 0.00009 0.00007 2.17745 A23 2.01654 -0.00001 0.00002 -0.00010 -0.00008 2.01646 A24 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 D1 -3.08706 -0.00001 -0.00015 -0.00046 -0.00061 -3.08767 D2 -0.97680 0.00000 -0.00011 -0.00039 -0.00050 -0.97730 D3 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D4 1.06784 0.00000 -0.00009 -0.00042 -0.00051 1.06733 D5 -3.10509 0.00000 -0.00006 -0.00035 -0.00040 -3.10549 D6 -1.06045 0.00000 -0.00003 -0.00038 -0.00041 -1.06086 D7 -0.97680 0.00000 -0.00011 -0.00039 -0.00050 -0.97730 D8 1.13346 0.00000 -0.00008 -0.00031 -0.00039 1.13306 D9 -3.10509 0.00000 -0.00006 -0.00035 -0.00040 -3.10549 D10 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D11 1.11412 0.00000 0.00016 0.00002 0.00018 1.11431 D12 0.10539 0.00000 0.00009 0.00002 0.00010 0.10549 D13 -3.05412 0.00000 0.00014 -0.00003 0.00011 -3.05402 D14 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D15 -0.98750 0.00000 0.00012 0.00000 0.00012 -0.98739 D16 -2.00955 0.00000 0.00011 0.00007 0.00018 -2.00937 D17 1.11412 0.00000 0.00016 0.00002 0.00018 1.11431 D18 2.17201 0.00000 0.00007 0.00004 0.00011 2.17212 D19 -0.98750 0.00000 0.00012 0.00000 0.00012 -0.98739 D20 0.10539 0.00000 0.00009 0.00002 0.00010 0.10549 D21 -3.05412 0.00000 0.00014 -0.00003 0.00011 -3.05402 D22 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D23 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D24 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D25 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 D26 3.12670 -0.00001 0.00003 -0.00017 -0.00014 3.12656 D27 0.00372 0.00000 -0.00002 -0.00012 -0.00014 0.00358 D28 -0.01804 0.00001 0.00000 0.00017 0.00017 -0.01787 D29 -3.14101 0.00001 -0.00006 0.00022 0.00017 -3.14085 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.281953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.077 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9998 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.7695 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3151 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.6116 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.683 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3735 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.7695 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.9998 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.6116 -DE/DX = 0.0 ! ! A11 A(3,2,10) 110.3151 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.683 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7546 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.5391 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6985 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8618 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8076 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3304 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8618 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8076 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3304 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7546 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.5391 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.6985 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.8753 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -55.9665 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 61.1827 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 61.1827 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -177.9085 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -60.7593 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -55.9665 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 64.9423 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -177.9085 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -115.1385 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 63.8347 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 6.0385 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) -174.9883 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 124.447 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -56.5798 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -115.1385 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 63.8347 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 124.447 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) -56.5798 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 6.0385 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -174.9883 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 179.1468 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -1.0334 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.2134 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.9668 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) 179.1468 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.2134 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -1.0334 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -179.9668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071056 0.112174 -0.002896 2 6 0 -0.071055 0.112174 1.542894 3 6 0 1.277286 0.150483 2.219077 4 6 0 1.768487 -0.813546 2.968367 5 6 0 -1.768486 -0.813544 -1.428370 6 6 0 -1.277285 0.150484 -0.679080 7 1 0 0.619343 -0.771738 -0.306770 8 1 0 0.653241 0.980372 -0.300566 9 1 0 -0.653239 0.980372 1.840563 10 1 0 -0.619343 -0.771737 1.846767 11 1 0 1.860535 1.038418 2.041900 12 1 0 2.741003 -0.742776 3.417095 13 1 0 1.216377 -1.713843 3.166802 14 1 0 -2.741003 -0.742772 -1.877098 15 1 0 -1.216377 -1.713841 -1.626806 16 1 0 -1.860532 1.038420 -0.501903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552308 0.000000 3 C 2.528562 1.508879 0.000000 4 C 3.544945 2.504565 1.316079 0.000000 5 C 2.504565 3.544945 4.848705 5.642824 0.000000 6 C 1.508879 2.528562 3.863308 4.848705 1.316079 7 H 1.083632 2.163146 2.768263 3.471138 2.638458 8 H 1.086882 2.162571 2.725206 3.892022 3.217893 9 H 2.162571 1.086882 2.135162 3.217893 3.892022 10 H 2.163146 1.083632 2.141566 2.638458 3.471138 11 H 2.870776 2.199539 1.077033 2.072820 5.351853 12 H 4.422205 3.485863 2.091799 1.073385 6.619594 13 H 3.833157 2.762046 2.092273 1.074587 5.552977 14 H 3.485863 4.422205 5.807168 6.619594 1.073385 15 H 2.762046 3.833157 4.948219 5.552977 1.074587 16 H 2.199539 2.870776 4.247125 5.351853 2.072820 6 7 8 9 10 6 C 0.000000 7 H 2.141566 0.000000 8 H 2.135162 1.752448 0.000000 9 H 2.725206 3.049654 2.508252 0.000000 10 H 2.768263 2.484363 3.049654 1.752448 0.000000 11 H 4.247125 3.214571 2.635920 2.522492 3.076448 12 H 5.807168 4.285959 4.598803 4.120142 3.709271 13 H 4.948219 3.648248 4.427026 3.537396 2.449474 14 H 2.091799 3.709271 4.120142 4.598803 4.285959 15 H 2.092273 2.449474 3.537396 4.427026 3.648248 16 H 1.077033 3.076448 2.522492 2.635920 3.214571 11 12 13 14 15 11 H 0.000000 12 H 2.416410 0.000000 13 H 3.042250 1.824857 0.000000 14 H 6.301217 7.621080 6.484193 0.000000 15 H 5.522836 6.484193 5.375590 1.824857 0.000000 16 H 4.507469 6.301217 5.522836 2.416410 3.042250 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 -0.308474 -0.539387 2 6 0 -0.558101 -0.308474 0.539387 3 6 0 -1.929628 -0.346783 -0.088436 4 6 0 -2.821411 0.617246 -0.002200 5 6 0 2.821411 0.617246 0.002200 6 6 0 1.929628 -0.346783 0.088436 7 1 0 0.451681 0.575438 -1.157151 8 1 0 0.425618 -1.176671 -1.179695 9 1 0 -0.425618 -1.176671 1.179695 10 1 0 -0.451681 0.575438 1.157151 11 1 0 -2.156721 -1.234718 -0.654120 12 1 0 -3.780258 0.546474 -0.479440 13 1 0 -2.630393 1.517543 0.552519 14 1 0 3.780258 0.546474 0.479440 15 1 0 2.630393 1.517543 -0.552519 16 1 0 2.156721 -1.234718 0.654120 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186775 1.4219788 1.3774941 ********************************************************************** 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 0.233623 -0.081861 0.000822 -0.079776 0.272597 2 C 0.233623 5.464922 0.272597 -0.079776 0.000822 -0.081861 3 C -0.081861 0.272597 5.269494 0.545274 -0.000035 0.004571 4 C 0.000822 -0.079776 0.545274 5.194373 0.000000 -0.000035 5 C -0.079776 0.000822 -0.000035 0.000000 5.194373 0.545274 6 C 0.272597 -0.081861 0.004571 -0.000035 0.545274 5.269494 7 H 0.389221 -0.042670 0.000413 0.000842 0.001737 -0.047365 8 H 0.385504 -0.050106 0.000337 0.000193 0.000965 -0.048112 9 H -0.050106 0.385504 -0.048112 0.000965 0.000193 0.000337 10 H -0.042670 0.389221 -0.047365 0.001737 0.000842 0.000413 11 H -0.000070 -0.040287 0.397888 -0.040752 0.000000 -0.000063 12 H -0.000068 0.002631 -0.051330 0.396084 0.000000 0.000001 13 H 0.000055 -0.001870 -0.054735 0.399774 0.000000 -0.000002 14 H 0.002631 -0.000068 0.000001 0.000000 0.396084 -0.051330 15 H -0.001870 0.000055 -0.000002 0.000000 0.399774 -0.054735 16 H -0.040287 -0.000070 -0.000063 0.000000 -0.040752 0.397888 7 8 9 10 11 12 1 C 0.389221 0.385504 -0.050106 -0.042670 -0.000070 -0.000068 2 C -0.042670 -0.050106 0.385504 0.389221 -0.040287 0.002631 3 C 0.000413 0.000337 -0.048112 -0.047365 0.397888 -0.051330 4 C 0.000842 0.000193 0.000965 0.001737 -0.040752 0.396084 5 C 0.001737 0.000965 0.000193 0.000842 0.000000 0.000000 6 C -0.047365 -0.048112 0.000337 0.000413 -0.000063 0.000001 7 H 0.488030 -0.022513 0.003075 -0.001123 0.000191 -0.000009 8 H -0.022513 0.512186 -0.000964 0.003075 0.001577 0.000000 9 H 0.003075 -0.000964 0.512186 -0.022513 -0.000487 -0.000062 10 H -0.001123 0.003075 -0.022513 0.488030 0.002133 0.000057 11 H 0.000191 0.001577 -0.000487 0.002133 0.460062 -0.002133 12 H -0.000009 0.000000 -0.000062 0.000057 -0.002133 0.466466 13 H 0.000054 0.000004 0.000058 0.002200 0.002314 -0.021613 14 H 0.000057 -0.000062 0.000000 -0.000009 0.000000 0.000000 15 H 0.002200 0.000058 0.000004 0.000054 0.000000 0.000000 16 H 0.002133 -0.000487 0.001577 0.000191 0.000002 0.000000 13 14 15 16 1 C 0.000055 0.002631 -0.001870 -0.040287 2 C -0.001870 -0.000068 0.000055 -0.000070 3 C -0.054735 0.000001 -0.000002 -0.000063 4 C 0.399774 0.000000 0.000000 0.000000 5 C 0.000000 0.396084 0.399774 -0.040752 6 C -0.000002 -0.051330 -0.054735 0.397888 7 H 0.000054 0.000057 0.002200 0.002133 8 H 0.000004 -0.000062 0.000058 -0.000487 9 H 0.000058 0.000000 0.000004 0.001577 10 H 0.002200 -0.000009 0.000054 0.000191 11 H 0.002314 0.000000 0.000000 0.000002 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468199 0.000000 0.000000 0.000000 14 H 0.000000 0.466466 -0.021613 -0.002133 15 H 0.000000 -0.021613 0.468199 0.002314 16 H 0.000000 -0.002133 0.002314 0.460062 Mulliken atomic charges: 1 1 C -0.452667 2 C -0.452667 3 C -0.207070 4 C -0.419501 5 C -0.419501 6 C -0.207070 7 H 0.225727 8 H 0.218346 9 H 0.218346 10 H 0.225727 11 H 0.219624 12 H 0.209976 13 H 0.205564 14 H 0.209976 15 H 0.205564 16 H 0.219624 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008593 2 C -0.008593 3 C 0.012555 4 C -0.003961 5 C -0.003961 6 C 0.012555 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 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= -986.3103 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= -33.6399 XXYZ= 0.0000 YYXZ= -1.9402 ZZXY= 0.0000 N-N= 2.132983419550D+02 E-N=-9.647776190896D+02 KE= 2.312831829604D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,1,B6,6,A5,5,D4,0 H,1,B7,6,A6,5,D5,0 H,2,B8,1,A7,6,D6,0 H,2,B9,1,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,1,A12,6,D11,0 H,5,B14,1,A13,6,D12,0 H,6,B15,5,A14,1,D13,0 Variables: B1=1.55230846 B2=1.50887875 B3=1.31607922 B4=2.50456461 B5=1.31607922 B6=1.08363166 B7=1.08688243 B8=1.08688243 B9=1.08363166 B10=1.07703261 B11=1.07338454 B12=1.07458664 B13=1.07338454 B14=1.07458664 B15=1.07703261 A1=111.37353527 A2=124.75457635 A3=119.96826631 A4=29.66810289 A5=110.31505302 A6=109.61158062 A7=108.76952992 A8=108.99976242 A9=115.53910396 A10=121.86177715 A11=121.80759002 A12=151.52427816 A13=92.14341016 A14=119.69846655 D1=-115.13848825 D2=156.30682485 D3=76.68709262 D4=6.03854921 D5=124.44703273 D6=-55.96649676 D7=61.18268304 D8=63.83465254 D9=179.14677644 D10=-1.03344072 D11=-1.52001154 D12=179.12115876 D13=-178.93336441 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Feb-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0710561912,0.11217425 75,-0.0028962597|C,-0.0710546801,0.1121740891,1.542893523|C,1.27728633 43,0.1504827336,2.219076969|C,1.7684865826,-0.8135461226,2.9683667534| C,-1.7684860254,-0.8135436246,-1.4283697748|C,-1.2772847876,0.15048449 34,-0.6790796893|H,0.6193431126,-0.771737542,-0.3067695219|H,0.6532414 083,0.9803715573,-0.300565933|H,-0.6532390095,0.9803718893,1.840563474 8|H,-0.6193425036,-0.7717372471,1.8467665036|H,1.8605348201,1.03841790 67,2.0419002846|H,2.741003463,-0.74277556,3.4170947478|H,1.2163769943, -1.7138431468,3.1668024528|H,-2.7410028294,-0.7427719202,-1.8770977552 |H,-1.2163773746,-1.7138411678,-1.6268057288|H,-1.8605323455,1.0384202 278,-0.501902763||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|R MSD=2.371e-009|RMSF=1.928e-005|Thermal=0.|Dipole=0.,0.079563,0.|PG=C01 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 11:39:24 2009.