Entering Link 1 = C:\G03W\l1.exe PID= 3080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Feb-2009 ****************************************** %chk=boat_ts_opt_new %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # opt rb3lyp/6-31g geom=connectivity ------------------------------------ 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------- Boat TS Opt ----------- 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 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38143 B2 1.38143 B3 2.14006 B4 1.38143 B5 1.38143 B6 1.07393 B7 1.07637 B8 1.07637 B9 1.07427 B10 1.07393 B11 1.07427 B12 1.07393 B13 1.07427 B14 1.07427 B15 1.07393 A1 121.68439 A2 103.38163 A3 103.38163 A4 121.68439 A5 119.64399 A6 117.45181 A7 117.45181 A8 118.85384 A9 119.64399 A10 118.85384 A11 119.64399 A12 118.85384 A13 91.3926 A14 101.068 D1 -64.7607 D2 0. D3 64.7607 D4 176.01041 D5 -93.85295 D6 -93.85295 D7 34.42282 D8 -176.01041 D9 -34.42282 D10 -176.01041 D11 34.42282 D12 120.1307 D13 -124.37337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1401 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4178 estimate D2E/DX2 ! ! R5 R(1,11) 2.5721 estimate D2E/DX2 ! ! R6 R(1,12) 1.0743 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7795 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.1401 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0743 estimate D2E/DX2 ! ! R13 R(3,15) 2.4178 estimate D2E/DX2 ! ! R14 R(3,16) 2.5721 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.5721 estimate D2E/DX2 ! ! R17 R(4,14) 2.4178 estimate D2E/DX2 ! ! R18 R(4,15) 1.0743 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5721 estimate D2E/DX2 ! ! R23 R(6,10) 1.0743 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4178 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.644 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.8538 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.6863 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6844 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4518 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4518 estimate D2E/DX2 ! ! A7 A(2,3,13) 119.644 estimate D2E/DX2 ! ! A8 A(2,3,14) 118.8538 estimate D2E/DX2 ! ! A9 A(13,3,14) 114.6863 estimate D2E/DX2 ! ! A10 A(5,4,15) 118.8538 estimate D2E/DX2 ! ! A11 A(5,4,16) 119.644 estimate D2E/DX2 ! ! A12 A(15,4,16) 114.6863 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6844 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.4518 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.4518 estimate D2E/DX2 ! ! A16 A(5,6,10) 118.8538 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.644 estimate D2E/DX2 ! ! A18 A(10,6,11) 114.6863 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 176.0104 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 17.3968 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -34.4228 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.9635 estimate D2E/DX2 ! ! D5 D(1,2,3,13) -176.0104 estimate D2E/DX2 ! ! D6 D(1,2,3,14) 34.4228 estimate D2E/DX2 ! ! D7 D(8,2,3,13) -17.3968 estimate D2E/DX2 ! ! D8 D(8,2,3,14) -166.9635 estimate D2E/DX2 ! ! D9 D(15,4,5,6) -34.4228 estimate D2E/DX2 ! ! D10 D(15,4,5,9) 166.9635 estimate D2E/DX2 ! ! D11 D(16,4,5,6) 176.0104 estimate D2E/DX2 ! ! D12 D(16,4,5,9) 17.3968 estimate D2E/DX2 ! ! D13 D(4,5,6,10) 34.4228 estimate D2E/DX2 ! ! D14 D(4,5,6,11) -176.0104 estimate D2E/DX2 ! ! D15 D(9,5,6,10) -166.9635 estimate D2E/DX2 ! ! D16 D(9,5,6,11) -17.3968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 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 1.381431 3 6 0 1.175535 0.000000 2.107014 4 6 0 2.063281 -1.883203 1.611727 5 6 0 1.152995 -2.445883 0.738158 6 6 0 0.887746 -1.883203 -0.495287 7 1 0 -0.931110 -0.064940 -0.531177 8 1 0 -0.889396 -0.348306 1.877639 9 1 0 0.410680 -3.106195 1.152307 10 1 0 1.685545 -1.397265 -1.025788 11 1 0 0.127682 -2.310987 -1.121893 12 1 0 0.776139 0.531887 -0.518417 13 1 0 1.138486 -0.064940 3.178341 14 1 0 2.024343 0.531887 1.718849 15 1 0 2.933749 -1.397265 1.211477 16 1 0 2.197278 -2.310987 2.587625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381431 0.000000 3 C 2.412756 1.381431 0.000000 4 C 3.225097 2.802966 2.140060 0.000000 5 C 2.802966 2.779486 2.802966 1.381431 0.000000 6 C 2.140060 2.802966 3.225097 2.412756 1.381431 7 H 1.073933 2.128204 3.376718 4.106641 3.409340 8 H 2.106625 1.076366 2.106625 3.338401 3.141593 9 H 3.338401 3.141593 3.338401 2.106625 1.076366 10 H 2.417779 3.253939 3.467984 2.708378 2.120075 11 H 2.572082 3.409340 4.106641 3.376718 2.128204 12 H 1.074268 2.120075 2.708378 3.467984 3.253939 13 H 3.376718 2.128204 1.073933 2.572082 3.409340 14 H 2.708378 2.120075 1.074268 2.417779 3.253939 15 H 3.467984 3.253939 2.417779 1.074268 2.120075 16 H 4.106641 3.409340 2.572082 1.073933 2.128204 6 7 8 9 10 6 C 0.000000 7 H 2.572082 0.000000 8 H 3.338401 2.425784 0.000000 9 H 2.106625 3.726091 3.134048 0.000000 10 H 1.074268 2.977686 4.020015 3.047922 0.000000 11 H 1.073933 2.552394 3.726091 2.425784 1.808608 12 H 2.417779 1.808608 3.047922 4.020015 2.192276 13 H 4.106641 4.247794 2.425784 3.726091 4.443993 14 H 3.467984 3.762116 3.047922 4.020015 3.371861 15 H 2.708378 4.443993 4.020015 3.047922 2.561908 16 H 3.376718 4.955650 3.726091 2.425784 3.762116 11 12 13 14 15 11 H 0.000000 12 H 2.977686 0.000000 13 H 4.955650 3.762116 0.000000 14 H 4.443993 2.561908 1.808608 0.000000 15 H 3.762116 3.371861 2.977686 2.192276 0.000000 16 H 4.247794 4.443993 2.552394 2.977686 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206378 1.070030 0.178354 2 6 0 0.000000 1.389743 -0.413920 3 6 0 -1.206378 1.070030 0.178354 4 6 0 -1.206378 -1.070030 0.178354 5 6 0 0.000000 -1.389743 -0.413920 6 6 0 1.206378 -1.070030 0.178354 7 1 0 2.123897 1.276197 -0.340284 8 1 0 0.000000 1.567024 -1.475586 9 1 0 0.000000 -1.567024 -1.475586 10 1 0 1.280954 -1.096138 1.249712 11 1 0 2.123897 -1.276197 -0.340284 12 1 0 1.280954 1.096138 1.249712 13 1 0 -2.123897 1.276197 -0.340284 14 1 0 -1.280954 1.096138 1.249712 15 1 0 -1.280954 -1.096138 1.249712 16 1 0 -2.123897 -1.276197 -0.340284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349423 3.7587166 2.3801936 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8319034888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. 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= 5707158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.489458568 A.U. after 12 cycles Convg = 0.2639D-08 -V/T = 2.0045 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17551 -10.17549 -10.17549 -10.17547 -10.16336 Alpha occ. eigenvalues -- -10.16327 -0.80848 -0.76438 -0.69424 -0.64265 Alpha occ. eigenvalues -- -0.56997 -0.52848 -0.48600 -0.45474 -0.44300 Alpha occ. eigenvalues -- -0.40309 -0.38404 -0.37445 -0.35488 -0.34573 Alpha occ. eigenvalues -- -0.33506 -0.23532 -0.20825 Alpha virt. eigenvalues -- 0.00190 0.02351 0.09747 0.11750 0.13126 Alpha virt. eigenvalues -- 0.14487 0.14713 0.17782 0.18919 0.19646 Alpha virt. eigenvalues -- 0.20218 0.23894 0.24124 0.27108 0.33251 Alpha virt. eigenvalues -- 0.37000 0.41576 0.49889 0.53133 0.55549 Alpha virt. eigenvalues -- 0.57520 0.59225 0.59379 0.63260 0.64971 Alpha virt. eigenvalues -- 0.66564 0.66768 0.69992 0.74639 0.75345 Alpha virt. eigenvalues -- 0.80753 0.82146 0.86299 0.88635 0.88992 Alpha virt. eigenvalues -- 0.91088 0.93035 0.96403 0.96896 0.97451 Alpha virt. eigenvalues -- 0.99059 1.00556 1.01973 1.08791 1.17877 Alpha virt. eigenvalues -- 1.18334 1.29348 1.36958 1.45797 1.72133 Alpha virt. eigenvalues -- 1.84249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090683 0.545436 -0.051256 -0.025208 -0.031449 0.112503 2 C 0.545436 4.801557 0.545436 -0.031449 -0.057959 -0.031449 3 C -0.051256 0.545436 5.090683 0.112503 -0.031449 -0.025208 4 C -0.025208 -0.031449 0.112503 5.090683 0.545436 -0.051256 5 C -0.031449 -0.057959 -0.031449 0.545436 4.801557 0.545436 6 C 0.112503 -0.031449 -0.025208 -0.051256 0.545436 5.090683 7 H 0.366099 -0.026700 0.005866 0.000256 0.000366 -0.009573 8 H -0.053368 0.383910 -0.053368 0.000373 -0.001330 0.000373 9 H 0.000373 -0.001330 0.000373 -0.053368 0.383910 -0.053368 10 H -0.015432 -0.001654 0.001294 -0.008882 -0.041713 0.377929 11 H -0.009573 0.000366 0.000256 0.005866 -0.026700 0.366099 12 H 0.377929 -0.041713 -0.008882 0.001294 -0.001654 -0.015432 13 H 0.005866 -0.026700 0.366099 -0.009573 0.000366 0.000256 14 H -0.008882 -0.041713 0.377929 -0.015432 -0.001654 0.001294 15 H 0.001294 -0.001654 -0.015432 0.377929 -0.041713 -0.008882 16 H 0.000256 0.000366 -0.009573 0.366099 -0.026700 0.005866 7 8 9 10 11 12 1 C 0.366099 -0.053368 0.000373 -0.015432 -0.009573 0.377929 2 C -0.026700 0.383910 -0.001330 -0.001654 0.000366 -0.041713 3 C 0.005866 -0.053368 0.000373 0.001294 0.000256 -0.008882 4 C 0.000256 0.000373 -0.053368 -0.008882 0.005866 0.001294 5 C 0.000366 -0.001330 0.383910 -0.041713 -0.026700 -0.001654 6 C -0.009573 0.000373 -0.053368 0.377929 0.366099 -0.015432 7 H 0.587207 -0.007478 0.000074 0.001102 -0.002293 -0.042078 8 H -0.007478 0.619703 -0.000424 -0.000067 0.000074 0.005840 9 H 0.000074 -0.000424 0.619703 0.005840 -0.007478 -0.000067 10 H 0.001102 -0.000067 0.005840 0.592923 -0.042078 -0.005549 11 H -0.002293 0.000074 -0.007478 -0.042078 0.587207 0.001102 12 H -0.042078 0.005840 -0.000067 -0.005549 0.001102 0.592923 13 H -0.000253 -0.007478 0.000074 -0.000012 -0.000001 -0.000007 14 H -0.000007 0.005840 -0.000067 -0.000194 -0.000012 0.004976 15 H -0.000012 -0.000067 0.005840 0.004976 -0.000007 -0.000194 16 H -0.000001 0.000074 -0.007478 -0.000007 -0.000253 -0.000012 13 14 15 16 1 C 0.005866 -0.008882 0.001294 0.000256 2 C -0.026700 -0.041713 -0.001654 0.000366 3 C 0.366099 0.377929 -0.015432 -0.009573 4 C -0.009573 -0.015432 0.377929 0.366099 5 C 0.000366 -0.001654 -0.041713 -0.026700 6 C 0.000256 0.001294 -0.008882 0.005866 7 H -0.000253 -0.000007 -0.000012 -0.000001 8 H -0.007478 0.005840 -0.000067 0.000074 9 H 0.000074 -0.000067 0.005840 -0.007478 10 H -0.000012 -0.000194 0.004976 -0.000007 11 H -0.000001 -0.000012 -0.000007 -0.000253 12 H -0.000007 0.004976 -0.000194 -0.000012 13 H 0.587207 -0.042078 0.001102 -0.002293 14 H -0.042078 0.592923 -0.005549 0.001102 15 H 0.001102 -0.005549 0.592923 -0.042078 16 H -0.002293 0.001102 -0.042078 0.587207 Mulliken atomic charges: 1 1 C -0.305272 2 C -0.014749 3 C -0.305272 4 C -0.305272 5 C -0.014749 6 C -0.305272 7 H 0.127426 8 H 0.107393 9 H 0.107393 10 H 0.131523 11 H 0.127426 12 H 0.131523 13 H 0.127426 14 H 0.131523 15 H 0.131523 16 H 0.127426 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046322 2 C 0.092644 3 C -0.046322 4 C -0.046322 5 C 0.092644 6 C -0.046322 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): = 585.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0878 Tot= 0.0878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6542 YY= -42.9191 ZZ= -35.6645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4251 YY= -4.8399 ZZ= 2.4148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0349 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3645 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.9454 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.4516 YYYY= -416.3867 ZZZZ= -94.2666 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0182 XXZZ= -68.8566 YYZZ= -75.8809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288319034888D+02 E-N=-1.000838590768D+03 KE= 2.334463519364D+02 Symmetry A1 KE= 7.507538874642D+01 Symmetry A2 KE= 4.006362286359D+01 Symmetry B1 KE= 4.156763871189D+01 Symmetry B2 KE= 7.673970161448D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002589619 -0.000050064 -0.005597079 2 6 -0.004973698 0.006612888 0.002774900 3 6 0.003402686 -0.000050064 0.005143457 4 6 0.003182675 0.000416653 0.005266204 5 6 0.002098708 -0.008390020 -0.001170901 6 6 -0.002809631 0.000416653 -0.005474331 7 1 -0.007639343 0.000226415 -0.005037958 8 1 -0.008310798 -0.003077606 0.004636719 9 1 -0.006807153 -0.006267333 0.003797813 10 1 0.006444594 0.004042854 -0.005126257 11 1 -0.005812254 -0.003649444 -0.006057319 12 1 0.006193917 0.004574622 -0.004986400 13 1 0.000274584 0.000226415 0.009146868 14 1 0.007496491 0.004574622 -0.002651683 15 1 0.007747167 0.004042854 -0.002791540 16 1 0.002101674 -0.003649444 0.008127507 ------------------------------------------------------------------- Cartesian Forces: Max 0.009146868 RMS 0.004950487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016747577 RMS 0.005779814 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01892 0.02157 0.02169 0.02172 0.02312 Eigenvalues --- 0.02327 0.02334 0.02350 0.02488 0.02510 Eigenvalues --- 0.02519 0.02628 0.02774 0.03244 0.04065 Eigenvalues --- 0.04146 0.13681 0.13799 0.14137 0.15457 Eigenvalues --- 0.15529 0.15812 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.18196 0.18533 0.33576 0.34178 Eigenvalues --- 0.34878 0.35558 0.36193 0.36437 0.36437 Eigenvalues --- 0.36696 0.36701 0.36737 0.46039 0.48284 Eigenvalues --- 0.48685 0.488421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.67642930D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03583497 RMS(Int)= 0.00030351 Iteration 2 RMS(Cart)= 0.00031502 RMS(Int)= 0.00009101 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.01675 0.00000 0.03427 0.03431 2.64484 R2 4.04413 -0.00100 0.00000 0.04395 0.04422 4.08835 R3 2.02944 0.00778 0.00000 0.02233 0.02231 2.05174 R4 4.56894 0.00095 0.00000 0.00063 0.00054 4.56948 R5 4.86053 0.00229 0.00000 0.05444 0.05447 4.91500 R6 2.03007 0.00870 0.00000 0.02452 0.02456 2.05463 R7 2.61053 0.01675 0.00000 0.03427 0.03431 2.64484 R8 5.25247 0.00508 0.00000 0.11756 0.11721 5.36968 R9 2.03404 0.01000 0.00000 0.02703 0.02703 2.06106 R10 4.04413 -0.00100 0.00000 0.04395 0.04422 4.08835 R11 2.02944 0.00778 0.00000 0.02233 0.02231 2.05174 R12 2.03007 0.00870 0.00000 0.02452 0.02456 2.05463 R13 4.56894 0.00095 0.00000 0.00063 0.00054 4.56948 R14 4.86053 0.00229 0.00000 0.05444 0.05447 4.91500 R15 2.61053 0.01675 0.00000 0.03427 0.03431 2.64484 R16 4.86053 0.00229 0.00000 0.05444 0.05447 4.91500 R17 4.56894 0.00095 0.00000 0.00063 0.00054 4.56948 R18 2.03007 0.00870 0.00000 0.02452 0.02456 2.05463 R19 2.02944 0.00778 0.00000 0.02233 0.02231 2.05174 R20 2.61053 0.01675 0.00000 0.03427 0.03431 2.64484 R21 2.03404 0.01000 0.00000 0.02703 0.02703 2.06106 R22 4.86053 0.00229 0.00000 0.05444 0.05447 4.91500 R23 2.03007 0.00870 0.00000 0.02452 0.02456 2.05463 R24 2.02944 0.00778 0.00000 0.02233 0.02231 2.05174 R25 4.56894 0.00095 0.00000 0.00063 0.00054 4.56948 A1 2.08818 0.00162 0.00000 0.00822 0.00820 2.09638 A2 2.07439 0.00071 0.00000 0.00359 0.00350 2.07789 A3 2.00165 -0.00124 0.00000 -0.00512 -0.00516 1.99649 A4 2.12379 0.00250 0.00000 0.01014 0.00999 2.13378 A5 2.04992 -0.00121 0.00000 -0.00569 -0.00563 2.04430 A6 2.04992 -0.00121 0.00000 -0.00569 -0.00563 2.04430 A7 2.08818 0.00162 0.00000 0.00822 0.00820 2.09638 A8 2.07439 0.00071 0.00000 0.00359 0.00350 2.07789 A9 2.00165 -0.00124 0.00000 -0.00512 -0.00516 1.99649 A10 2.07439 0.00071 0.00000 0.00359 0.00350 2.07789 A11 2.08818 0.00162 0.00000 0.00822 0.00820 2.09638 A12 2.00165 -0.00124 0.00000 -0.00512 -0.00516 1.99649 A13 2.12379 0.00250 0.00000 0.01014 0.00999 2.13378 A14 2.04992 -0.00121 0.00000 -0.00569 -0.00563 2.04430 A15 2.04992 -0.00121 0.00000 -0.00569 -0.00563 2.04430 A16 2.07439 0.00071 0.00000 0.00359 0.00350 2.07789 A17 2.08818 0.00162 0.00000 0.00822 0.00820 2.09638 A18 2.00165 -0.00124 0.00000 -0.00512 -0.00516 1.99649 D1 3.07196 -0.00113 0.00000 -0.01641 -0.01649 3.05547 D2 0.30363 -0.00110 0.00000 -0.01136 -0.01134 0.29229 D3 -0.60079 0.00072 0.00000 -0.00419 -0.00430 -0.60509 D4 2.91406 0.00075 0.00000 0.00086 0.00085 2.91492 D5 -3.07196 0.00113 0.00000 0.01641 0.01649 -3.05547 D6 0.60079 -0.00072 0.00000 0.00419 0.00430 0.60509 D7 -0.30363 0.00110 0.00000 0.01136 0.01134 -0.29229 D8 -2.91406 -0.00075 0.00000 -0.00086 -0.00085 -2.91492 D9 -0.60079 0.00072 0.00000 -0.00419 -0.00430 -0.60509 D10 2.91406 0.00075 0.00000 0.00086 0.00085 2.91492 D11 3.07196 -0.00113 0.00000 -0.01641 -0.01649 3.05547 D12 0.30363 -0.00110 0.00000 -0.01136 -0.01134 0.29229 D13 0.60079 -0.00072 0.00000 0.00419 0.00430 0.60509 D14 -3.07196 0.00113 0.00000 0.01641 0.01649 -3.05547 D15 -2.91406 -0.00075 0.00000 -0.00086 -0.00085 -2.91492 D16 -0.30363 0.00110 0.00000 0.01136 0.01134 -0.29229 Item Value Threshold Converged? Maximum Force 0.016748 0.000450 NO RMS Force 0.005780 0.000300 NO Maximum Displacement 0.104404 0.001800 NO RMS Displacement 0.035883 0.001200 NO Predicted change in Energy=-2.955547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016617 0.008820 -0.012768 2 6 0 -0.009353 0.029462 1.386650 3 6 0 1.177672 0.008820 2.127860 4 6 0 2.075125 -1.894974 1.627158 5 6 0 1.169372 -2.471003 0.729021 6 6 0 0.880836 -1.894974 -0.513470 7 1 0 -0.956968 -0.054937 -0.551747 8 1 0 -0.918000 -0.297524 1.893597 9 1 0 0.432058 -3.161444 1.140380 10 1 0 1.670913 -1.376899 -1.051544 11 1 0 0.114076 -2.326975 -1.149299 12 1 0 0.776465 0.520521 -0.552518 13 1 0 1.142409 -0.054937 3.211150 14 1 0 2.053533 0.520521 1.736483 15 1 0 2.947981 -1.376899 1.237457 16 1 0 2.213453 -2.326975 2.613598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399588 0.000000 3 C 2.451247 1.399588 0.000000 4 C 3.269430 2.847164 2.163459 0.000000 5 C 2.847164 2.841512 2.847164 1.399588 0.000000 6 C 2.163459 2.847164 3.269430 2.451247 1.399588 7 H 1.085737 2.159278 3.426521 4.162565 3.463967 8 H 2.130860 1.090667 2.130860 3.403179 3.230692 9 H 3.403179 3.230692 3.403179 2.130860 1.090667 10 H 2.418064 3.278099 3.503159 2.758122 2.149191 11 H 2.600908 3.463967 4.162565 3.426521 2.159278 12 H 1.087265 2.149191 2.758122 3.503159 3.278099 13 H 3.426521 2.159278 1.085737 2.600908 3.463967 14 H 2.758122 2.149191 1.087265 2.418064 3.278099 15 H 3.503159 3.278099 2.418064 1.087265 2.149191 16 H 4.162565 3.463967 2.600908 1.085737 2.159278 6 7 8 9 10 6 C 0.000000 7 H 2.600908 0.000000 8 H 3.403179 2.457657 0.000000 9 H 2.130860 3.800404 3.254539 0.000000 10 H 1.087265 2.983812 4.067109 3.086080 0.000000 11 H 1.085737 2.581929 3.800404 2.457657 1.826455 12 H 2.418064 1.826455 3.086080 4.067109 2.156216 13 H 4.162565 4.308918 2.457657 3.800404 4.494158 14 H 3.503159 3.824953 3.086080 4.067109 3.394068 15 H 2.758122 4.494158 4.067109 3.086080 2.621151 16 H 3.426521 5.023260 3.800404 2.457657 3.824953 11 12 13 14 15 11 H 0.000000 12 H 2.983812 0.000000 13 H 5.023260 3.824953 0.000000 14 H 4.494158 2.621151 1.826455 0.000000 15 H 3.824953 3.394068 2.983812 2.156216 0.000000 16 H 4.308918 4.494158 2.581929 2.983812 1.826455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225624 1.081730 0.175605 2 6 0 0.000000 1.420756 -0.408993 3 6 0 -1.225624 1.081730 0.175605 4 6 0 -1.225624 -1.081730 0.175605 5 6 0 0.000000 -1.420756 -0.408993 6 6 0 1.225624 -1.081730 0.175605 7 1 0 2.154459 1.290965 -0.346227 8 1 0 0.000000 1.627270 -1.479931 9 1 0 0.000000 -1.627270 -1.479931 10 1 0 1.310575 -1.078108 1.259541 11 1 0 2.154459 -1.290965 -0.346227 12 1 0 1.310575 1.078108 1.259541 13 1 0 -2.154459 1.290965 -0.346227 14 1 0 -1.310575 1.078108 1.259541 15 1 0 -1.310575 -1.078108 1.259541 16 1 0 -2.154459 -1.290965 -0.346227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4129429 3.6585655 2.3066863 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7872163116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.492173939 A.U. after 11 cycles Convg = 0.7416D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000673366 0.002086106 0.001869889 2 6 0.000000802 0.000384144 -0.000000448 3 6 -0.001237512 0.002086106 -0.001555144 4 6 0.000412785 -0.001414718 -0.002475869 5 6 0.000280892 -0.000210019 -0.000156714 6 6 0.002323662 -0.001414718 0.000949164 7 1 -0.000833763 0.000881663 0.000434691 8 1 0.000005589 -0.000114322 -0.000003118 9 1 -0.000080396 0.000068081 0.000044854 10 1 0.000302607 -0.001403245 -0.000159305 11 1 0.000180322 -0.001269547 -0.000131083 12 1 -0.000856592 0.001055798 0.000487429 13 1 -0.000807828 0.000881663 0.000481177 14 1 -0.000864696 0.001055798 0.000472903 15 1 0.000294503 -0.001403245 -0.000173831 16 1 0.000206258 -0.001269547 -0.000084596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475869 RMS 0.001005385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001704837 RMS 0.000750991 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.19D-01 RLast= 2.06D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01892 0.02116 0.02169 0.02171 0.02312 Eigenvalues --- 0.02327 0.02334 0.02368 0.02481 0.02504 Eigenvalues --- 0.02505 0.02571 0.02750 0.03186 0.04038 Eigenvalues --- 0.04102 0.13430 0.13712 0.13863 0.15456 Eigenvalues --- 0.15522 0.15803 0.15895 0.16000 0.16000 Eigenvalues --- 0.16000 0.18144 0.18505 0.33733 0.34298 Eigenvalues --- 0.34774 0.35618 0.36236 0.36437 0.36696 Eigenvalues --- 0.36700 0.36737 0.37280 0.46053 0.48674 Eigenvalues --- 0.48842 0.519221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.09307911D-04. Quartic linear search produced a step of -0.02866. Iteration 1 RMS(Cart)= 0.01488502 RMS(Int)= 0.00009890 Iteration 2 RMS(Cart)= 0.00009490 RMS(Int)= 0.00003962 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64484 -0.00170 -0.00098 0.00044 -0.00054 2.64430 R2 4.08835 0.00076 -0.00127 0.02443 0.02316 4.11151 R3 2.05174 -0.00003 -0.00064 0.00269 0.00204 2.05379 R4 4.56948 0.00135 -0.00002 0.05085 0.05083 4.62031 R5 4.91500 0.00085 -0.00156 0.03803 0.03648 4.95148 R6 2.05463 -0.00097 -0.00070 0.00028 -0.00042 2.05422 R7 2.64484 -0.00170 -0.00098 0.00044 -0.00054 2.64430 R8 5.36968 0.00003 -0.00336 0.01134 0.00794 5.37762 R9 2.06106 0.00003 -0.00077 0.00307 0.00230 2.06336 R10 4.08835 0.00076 -0.00127 0.02443 0.02316 4.11151 R11 2.05174 -0.00003 -0.00064 0.00269 0.00204 2.05379 R12 2.05463 -0.00097 -0.00070 0.00028 -0.00042 2.05422 R13 4.56948 0.00135 -0.00002 0.05085 0.05083 4.62031 R14 4.91500 0.00085 -0.00156 0.03803 0.03648 4.95148 R15 2.64484 -0.00170 -0.00098 0.00044 -0.00054 2.64430 R16 4.91500 0.00085 -0.00156 0.03803 0.03648 4.95148 R17 4.56948 0.00135 -0.00002 0.05085 0.05083 4.62031 R18 2.05463 -0.00097 -0.00070 0.00028 -0.00042 2.05422 R19 2.05174 -0.00003 -0.00064 0.00269 0.00204 2.05379 R20 2.64484 -0.00170 -0.00098 0.00044 -0.00054 2.64430 R21 2.06106 0.00003 -0.00077 0.00307 0.00230 2.06336 R22 4.91500 0.00085 -0.00156 0.03803 0.03648 4.95148 R23 2.05463 -0.00097 -0.00070 0.00028 -0.00042 2.05422 R24 2.05174 -0.00003 -0.00064 0.00269 0.00204 2.05379 R25 4.56948 0.00135 -0.00002 0.05085 0.05083 4.62031 A1 2.09638 -0.00077 -0.00024 -0.00708 -0.00738 2.08900 A2 2.07789 0.00019 -0.00010 -0.00132 -0.00150 2.07639 A3 1.99649 0.00029 0.00015 -0.00166 -0.00160 1.99489 A4 2.13378 -0.00093 -0.00029 -0.00260 -0.00291 2.13087 A5 2.04430 0.00043 0.00016 0.00108 0.00125 2.04554 A6 2.04430 0.00043 0.00016 0.00108 0.00125 2.04554 A7 2.09638 -0.00077 -0.00024 -0.00708 -0.00738 2.08900 A8 2.07789 0.00019 -0.00010 -0.00132 -0.00150 2.07639 A9 1.99649 0.00029 0.00015 -0.00166 -0.00160 1.99489 A10 2.07789 0.00019 -0.00010 -0.00132 -0.00150 2.07639 A11 2.09638 -0.00077 -0.00024 -0.00708 -0.00738 2.08900 A12 1.99649 0.00029 0.00015 -0.00166 -0.00160 1.99489 A13 2.13378 -0.00093 -0.00029 -0.00260 -0.00291 2.13087 A14 2.04430 0.00043 0.00016 0.00108 0.00125 2.04554 A15 2.04430 0.00043 0.00016 0.00108 0.00125 2.04554 A16 2.07789 0.00019 -0.00010 -0.00132 -0.00150 2.07639 A17 2.09638 -0.00077 -0.00024 -0.00708 -0.00738 2.08900 A18 1.99649 0.00029 0.00015 -0.00166 -0.00160 1.99489 D1 3.05547 0.00027 0.00047 0.01240 0.01283 3.06830 D2 0.29229 0.00036 0.00033 0.01344 0.01375 0.30604 D3 -0.60509 -0.00027 0.00012 -0.00958 -0.00945 -0.61454 D4 2.91492 -0.00019 -0.00002 -0.00853 -0.00853 2.90639 D5 -3.05547 -0.00027 -0.00047 -0.01240 -0.01283 -3.06830 D6 0.60509 0.00027 -0.00012 0.00958 0.00945 0.61454 D7 -0.29229 -0.00036 -0.00033 -0.01344 -0.01375 -0.30604 D8 -2.91492 0.00019 0.00002 0.00853 0.00853 -2.90639 D9 -0.60509 -0.00027 0.00012 -0.00958 -0.00945 -0.61454 D10 2.91492 -0.00019 -0.00002 -0.00853 -0.00853 2.90639 D11 3.05547 0.00027 0.00047 0.01240 0.01283 3.06830 D12 0.29229 0.00036 0.00033 0.01344 0.01375 0.30604 D13 0.60509 0.00027 -0.00012 0.00958 0.00945 0.61454 D14 -3.05547 -0.00027 -0.00047 -0.01240 -0.01283 -3.06830 D15 -2.91492 0.00019 0.00002 0.00853 0.00853 -2.90639 D16 -0.29229 -0.00036 -0.00033 -0.01344 -0.01375 -0.30604 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.041601 0.001800 NO RMS Displacement 0.014917 0.001200 NO Predicted change in Energy=-2.632345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017036 0.015153 -0.011120 2 6 0 -0.011936 0.030252 1.388091 3 6 0 1.176050 0.015153 2.127351 4 6 0 2.078586 -1.899426 1.623813 5 6 0 1.168531 -2.473909 0.729490 6 6 0 0.885501 -1.899426 -0.514659 7 1 0 -0.961756 -0.041413 -0.545420 8 1 0 -0.919032 -0.306291 1.894173 9 1 0 0.425091 -3.157621 1.144267 10 1 0 1.683041 -1.397295 -1.056377 11 1 0 0.122024 -2.340468 -1.150077 12 1 0 0.768601 0.542535 -0.546197 13 1 0 1.134510 -0.041413 3.211901 14 1 0 2.044024 0.542535 1.739854 15 1 0 2.958464 -1.397295 1.229674 16 1 0 2.218290 -2.340468 2.607244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399301 0.000000 3 C 2.448777 1.399301 0.000000 4 C 3.275705 2.854734 2.175715 0.000000 5 C 2.854734 2.845713 2.854734 1.399301 0.000000 6 C 2.175715 2.854734 3.275705 2.448777 1.399301 7 H 1.086818 2.155402 3.423028 4.171506 3.475709 8 H 2.132385 1.091881 2.132385 3.405421 3.226915 9 H 3.405421 3.226915 3.405421 2.132385 1.091881 10 H 2.444961 3.299433 3.519684 2.755360 2.147822 11 H 2.620212 3.475709 4.171506 3.423028 2.155402 12 H 1.087044 2.147822 2.755360 3.519684 3.299433 13 H 3.423028 2.155402 1.086818 2.620212 3.475709 14 H 2.755360 2.147822 1.087044 2.444961 3.299433 15 H 3.519684 3.299433 2.444961 1.087044 2.147822 16 H 4.171506 3.475709 2.620212 1.086818 2.155402 6 7 8 9 10 6 C 0.000000 7 H 2.620212 0.000000 8 H 3.405421 2.454303 0.000000 9 H 2.132385 3.806460 3.240233 0.000000 10 H 1.087044 3.015699 4.082502 3.086101 0.000000 11 H 1.086818 2.612631 3.806460 2.454303 1.826234 12 H 2.444961 1.826234 3.086101 4.082502 2.204410 13 H 4.171506 4.302533 2.454303 3.806460 4.511928 14 H 3.519684 3.820757 3.086101 4.082502 3.422303 15 H 2.755360 4.511928 4.082502 3.086101 2.617773 16 H 3.423028 5.033650 3.806460 2.454303 3.820757 11 12 13 14 15 11 H 0.000000 12 H 3.015699 0.000000 13 H 5.033650 3.820757 0.000000 14 H 4.511928 2.617773 1.826234 0.000000 15 H 3.820757 3.422303 3.015699 2.204410 0.000000 16 H 4.302533 4.511928 2.612631 3.015699 1.826234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224389 1.087857 0.177208 2 6 0 0.000000 1.422856 -0.411597 3 6 0 -1.224389 1.087857 0.177208 4 6 0 -1.224389 -1.087857 0.177208 5 6 0 0.000000 -1.422856 -0.411597 6 6 0 1.224389 -1.087857 0.177208 7 1 0 2.151267 1.306316 -0.346572 8 1 0 0.000000 1.620116 -1.485512 9 1 0 0.000000 -1.620116 -1.485512 10 1 0 1.308886 -1.102205 1.260869 11 1 0 2.151267 -1.306316 -0.346572 12 1 0 1.308886 1.102205 1.260869 13 1 0 -2.151267 1.306316 -0.346572 14 1 0 -1.308886 1.102205 1.260869 15 1 0 -1.308886 -1.102205 1.260869 16 1 0 -2.151267 -1.306316 -0.346572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4164956 3.6261839 2.2973675 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4322828780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.492492274 A.U. after 10 cycles Convg = 0.5152D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001240469 0.002388442 0.001434604 2 6 0.000346396 -0.000729455 -0.000193260 3 6 -0.001872325 0.002388442 0.000302071 4 6 0.000573776 -0.002800548 -0.001062646 5 6 -0.000342479 0.000731877 0.000191074 6 6 0.001205633 -0.002800548 0.000069887 7 1 0.000000985 0.000144923 0.000160799 8 1 0.000687661 0.000247221 -0.000383656 9 1 0.000557820 0.000522655 -0.000311216 10 1 0.000002697 0.000097919 0.000051127 11 1 0.000137326 -0.000144299 0.000084733 12 1 0.000083074 -0.000072586 0.000006284 13 1 -0.000136315 0.000144923 -0.000085297 14 1 0.000038286 -0.000072586 -0.000073993 15 1 -0.000042090 0.000097919 -0.000029149 16 1 0.000000025 -0.000144299 -0.000161363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800548 RMS 0.000914963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001050060 RMS 0.000431786 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.21D+00 RLast= 1.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01311 0.01892 0.02171 0.02173 0.02312 Eigenvalues --- 0.02327 0.02333 0.02334 0.02439 0.02514 Eigenvalues --- 0.02519 0.02590 0.02783 0.03269 0.04089 Eigenvalues --- 0.04943 0.13499 0.13687 0.13884 0.15449 Eigenvalues --- 0.15517 0.15798 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.18197 0.19218 0.33664 0.34248 Eigenvalues --- 0.35167 0.35587 0.36437 0.36696 0.36701 Eigenvalues --- 0.36737 0.37237 0.37378 0.46104 0.48679 Eigenvalues --- 0.48842 0.520611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77663247D-04. Quartic linear search produced a step of 0.32646. Iteration 1 RMS(Cart)= 0.00887070 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64430 -0.00105 -0.00018 -0.00139 -0.00156 2.64273 R2 4.11151 0.00100 0.00756 0.03090 0.03845 4.14996 R3 2.05379 -0.00038 0.00067 -0.00003 0.00063 2.05442 R4 4.62031 0.00027 0.01659 0.01218 0.02878 4.64908 R5 4.95148 0.00050 0.01191 0.02653 0.03845 4.98993 R6 2.05422 -0.00010 -0.00014 0.00082 0.00068 2.05490 R7 2.64430 -0.00105 -0.00018 -0.00139 -0.00156 2.64273 R8 5.37762 0.00025 0.00259 0.01861 0.02119 5.39881 R9 2.06336 -0.00083 0.00075 -0.00181 -0.00106 2.06230 R10 4.11151 0.00100 0.00756 0.03090 0.03845 4.14996 R11 2.05379 -0.00038 0.00067 -0.00003 0.00063 2.05442 R12 2.05422 -0.00010 -0.00014 0.00082 0.00068 2.05490 R13 4.62031 0.00027 0.01659 0.01218 0.02878 4.64908 R14 4.95148 0.00050 0.01191 0.02653 0.03845 4.98993 R15 2.64430 -0.00105 -0.00018 -0.00139 -0.00156 2.64273 R16 4.95148 0.00050 0.01191 0.02653 0.03845 4.98993 R17 4.62031 0.00027 0.01659 0.01218 0.02878 4.64908 R18 2.05422 -0.00010 -0.00014 0.00082 0.00068 2.05490 R19 2.05379 -0.00038 0.00067 -0.00003 0.00063 2.05442 R20 2.64430 -0.00105 -0.00018 -0.00139 -0.00156 2.64273 R21 2.06336 -0.00083 0.00075 -0.00181 -0.00106 2.06230 R22 4.95148 0.00050 0.01191 0.02653 0.03845 4.98993 R23 2.05422 -0.00010 -0.00014 0.00082 0.00068 2.05490 R24 2.05379 -0.00038 0.00067 -0.00003 0.00063 2.05442 R25 4.62031 0.00027 0.01659 0.01218 0.02878 4.64908 A1 2.08900 0.00008 -0.00241 0.00163 -0.00080 2.08819 A2 2.07639 0.00013 -0.00049 0.00253 0.00201 2.07840 A3 1.99489 0.00003 -0.00052 0.00193 0.00137 1.99626 A4 2.13087 0.00020 -0.00095 0.00262 0.00165 2.13252 A5 2.04554 -0.00008 0.00041 -0.00003 0.00037 2.04591 A6 2.04554 -0.00008 0.00041 -0.00003 0.00037 2.04591 A7 2.08900 0.00008 -0.00241 0.00163 -0.00080 2.08819 A8 2.07639 0.00013 -0.00049 0.00253 0.00201 2.07840 A9 1.99489 0.00003 -0.00052 0.00193 0.00137 1.99626 A10 2.07639 0.00013 -0.00049 0.00253 0.00201 2.07840 A11 2.08900 0.00008 -0.00241 0.00163 -0.00080 2.08819 A12 1.99489 0.00003 -0.00052 0.00193 0.00137 1.99626 A13 2.13087 0.00020 -0.00095 0.00262 0.00165 2.13252 A14 2.04554 -0.00008 0.00041 -0.00003 0.00037 2.04591 A15 2.04554 -0.00008 0.00041 -0.00003 0.00037 2.04591 A16 2.07639 0.00013 -0.00049 0.00253 0.00201 2.07840 A17 2.08900 0.00008 -0.00241 0.00163 -0.00080 2.08819 A18 1.99489 0.00003 -0.00052 0.00193 0.00137 1.99626 D1 3.06830 -0.00015 0.00419 0.00124 0.00541 3.07370 D2 0.30604 -0.00025 0.00449 -0.00632 -0.00184 0.30420 D3 -0.61454 0.00035 -0.00308 0.01416 0.01108 -0.60346 D4 2.90639 0.00024 -0.00278 0.00661 0.00383 2.91022 D5 -3.06830 0.00015 -0.00419 -0.00124 -0.00541 -3.07370 D6 0.61454 -0.00035 0.00308 -0.01416 -0.01108 0.60346 D7 -0.30604 0.00025 -0.00449 0.00632 0.00184 -0.30420 D8 -2.90639 -0.00024 0.00278 -0.00661 -0.00383 -2.91022 D9 -0.61454 0.00035 -0.00308 0.01416 0.01108 -0.60346 D10 2.90639 0.00024 -0.00278 0.00661 0.00383 2.91022 D11 3.06830 -0.00015 0.00419 0.00124 0.00541 3.07370 D12 0.30604 -0.00025 0.00449 -0.00632 -0.00184 0.30420 D13 0.61454 -0.00035 0.00308 -0.01416 -0.01108 0.60346 D14 -3.06830 0.00015 -0.00419 -0.00124 -0.00541 -3.07370 D15 -2.90639 -0.00024 0.00278 -0.00661 -0.00383 -2.91022 D16 -0.30604 0.00025 -0.00449 0.00632 0.00184 -0.30420 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.020531 0.001800 NO RMS Displacement 0.008871 0.001200 NO Predicted change in Energy=-1.077915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020984 0.024224 -0.008728 2 6 0 -0.014808 0.034848 1.389693 3 6 0 1.171941 0.024224 2.129455 4 6 0 2.082918 -1.908260 1.621207 5 6 0 1.170311 -2.479181 0.728497 6 6 0 0.889993 -1.908260 -0.516976 7 1 0 -0.966819 -0.030979 -0.541880 8 1 0 -0.921389 -0.301695 1.895488 9 1 0 0.427154 -3.162400 1.143116 10 1 0 1.686380 -1.402806 -1.058026 11 1 0 0.127001 -2.351333 -1.152138 12 1 0 0.766451 0.548668 -0.544784 13 1 0 1.128838 -0.030979 3.214350 14 1 0 2.041691 0.548668 1.740942 15 1 0 2.961620 -1.402806 1.227700 16 1 0 2.222658 -2.351333 2.604091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398475 0.000000 3 C 2.448448 1.398475 0.000000 4 C 3.289009 2.868749 2.196062 0.000000 5 C 2.868749 2.856926 2.868749 1.398475 0.000000 6 C 2.196062 2.868749 3.289009 2.448448 1.398475 7 H 1.087153 2.154444 3.422480 4.183781 3.489251 8 H 2.131430 1.091321 2.131430 3.417915 3.237055 9 H 3.417915 3.237055 3.417915 2.131430 1.091321 10 H 2.460189 3.309413 3.530027 2.755180 2.148621 11 H 2.640559 3.489251 4.183781 3.422480 2.154444 12 H 1.087405 2.148621 2.755180 3.530027 3.309413 13 H 3.422480 2.154444 1.087153 2.640559 3.489251 14 H 2.755180 2.148621 1.087405 2.460189 3.309413 15 H 3.530027 3.309413 2.460189 1.087405 2.148621 16 H 4.183781 3.489251 2.640559 1.087153 2.154444 6 7 8 9 10 6 C 0.000000 7 H 2.640559 0.000000 8 H 3.417915 2.452777 0.000000 9 H 2.131430 3.819446 3.250886 0.000000 10 H 1.087405 3.031135 4.090984 3.086559 0.000000 11 H 1.087153 2.636835 3.819446 2.452777 1.827628 12 H 2.460189 1.827628 3.086559 4.090984 2.217642 13 H 4.183781 4.301283 2.452777 3.819446 4.521720 14 H 3.530027 3.820785 3.086559 4.090984 3.430556 15 H 2.755180 4.521720 4.090984 3.086559 2.617399 16 H 3.422480 5.045189 3.819446 2.452777 3.820785 11 12 13 14 15 11 H 0.000000 12 H 3.031135 0.000000 13 H 5.045189 3.820785 0.000000 14 H 4.521720 2.617399 1.827628 0.000000 15 H 3.820785 3.430556 3.031135 2.217642 0.000000 16 H 4.301283 4.521720 2.636835 3.031135 1.827628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224224 1.098031 0.177504 2 6 0 0.000000 1.428463 -0.412261 3 6 0 -1.224224 1.098031 0.177504 4 6 0 -1.224224 -1.098031 0.177504 5 6 0 0.000000 -1.428463 -0.412261 6 6 0 1.224224 -1.098031 0.177504 7 1 0 2.150642 1.318418 -0.346979 8 1 0 0.000000 1.625443 -1.485658 9 1 0 0.000000 -1.625443 -1.485658 10 1 0 1.308700 -1.108821 1.261569 11 1 0 2.150642 -1.318418 -0.346979 12 1 0 1.308700 1.108821 1.261569 13 1 0 -2.150642 1.318418 -0.346979 14 1 0 -1.308700 1.108821 1.261569 15 1 0 -1.308700 -1.108821 1.261569 16 1 0 -2.150642 -1.318418 -0.346979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4166853 3.5824794 2.2803591 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9492481328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.492663837 A.U. after 10 cycles Convg = 0.8446D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350593 0.002206150 0.000756005 2 6 0.000991991 -0.001431233 -0.000553447 3 6 -0.001352711 0.002206150 0.000752209 4 6 0.000867908 -0.002504516 -0.000486707 5 6 -0.000500576 0.001734994 0.000279279 6 6 0.000870025 -0.002504516 -0.000482912 7 1 0.000350807 -0.000105028 0.000077644 8 1 0.000380330 0.000232900 -0.000212192 9 1 0.000378727 0.000236301 -0.000211298 10 1 -0.000309049 0.000173281 0.000289155 11 1 0.000168306 0.000282118 0.000179465 12 1 -0.000020660 -0.000438488 0.000128258 13 1 0.000118186 -0.000105028 -0.000339303 14 1 -0.000119993 -0.000438488 -0.000049786 15 1 -0.000408383 0.000173281 0.000111111 16 1 -0.000064315 0.000282118 -0.000237483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504516 RMS 0.000885220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000851030 RMS 0.000369557 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.59D+00 RLast= 1.16D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00535 0.01892 0.02170 0.02172 0.02311 Eigenvalues --- 0.02312 0.02327 0.02334 0.02459 0.02506 Eigenvalues --- 0.02515 0.02770 0.02949 0.03250 0.04077 Eigenvalues --- 0.05304 0.13553 0.13737 0.13967 0.15471 Eigenvalues --- 0.15535 0.15804 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.18230 0.20589 0.33692 0.34242 Eigenvalues --- 0.35593 0.35607 0.36437 0.36696 0.36700 Eigenvalues --- 0.36737 0.36995 0.37536 0.46121 0.48683 Eigenvalues --- 0.48842 0.502681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56998863D-04. Quartic linear search produced a step of 1.56022. Iteration 1 RMS(Cart)= 0.01634447 RMS(Int)= 0.00014812 Iteration 2 RMS(Cart)= 0.00018202 RMS(Int)= 0.00008026 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64273 -0.00065 -0.00244 -0.00065 -0.00309 2.63964 R2 4.14996 0.00085 0.05999 0.02538 0.08528 4.23524 R3 2.05442 -0.00046 0.00099 -0.00054 0.00044 2.05486 R4 4.64908 0.00006 0.04490 0.01741 0.06233 4.71141 R5 4.98993 0.00021 0.05999 0.01307 0.07307 5.06301 R6 2.05490 -0.00032 0.00106 -0.00151 -0.00045 2.05445 R7 2.64273 -0.00065 -0.00244 -0.00065 -0.00309 2.63964 R8 5.39881 -0.00027 0.03306 -0.02236 0.01074 5.40955 R9 2.06230 -0.00049 -0.00165 0.00054 -0.00112 2.06118 R10 4.14996 0.00085 0.05999 0.02538 0.08528 4.23524 R11 2.05442 -0.00046 0.00099 -0.00054 0.00044 2.05486 R12 2.05490 -0.00032 0.00106 -0.00151 -0.00045 2.05445 R13 4.64908 0.00006 0.04490 0.01741 0.06233 4.71141 R14 4.98993 0.00021 0.05999 0.01307 0.07307 5.06301 R15 2.64273 -0.00065 -0.00244 -0.00065 -0.00309 2.63964 R16 4.98993 0.00021 0.05999 0.01307 0.07307 5.06301 R17 4.64908 0.00006 0.04490 0.01741 0.06233 4.71141 R18 2.05490 -0.00032 0.00106 -0.00151 -0.00045 2.05445 R19 2.05442 -0.00046 0.00099 -0.00054 0.00044 2.05486 R20 2.64273 -0.00065 -0.00244 -0.00065 -0.00309 2.63964 R21 2.06230 -0.00049 -0.00165 0.00054 -0.00112 2.06118 R22 4.98993 0.00021 0.05999 0.01307 0.07307 5.06301 R23 2.05490 -0.00032 0.00106 -0.00151 -0.00045 2.05445 R24 2.05442 -0.00046 0.00099 -0.00054 0.00044 2.05486 R25 4.64908 0.00006 0.04490 0.01741 0.06233 4.71141 A1 2.08819 0.00031 -0.00125 0.00421 0.00284 2.09103 A2 2.07840 0.00004 0.00313 0.00262 0.00563 2.08404 A3 1.99626 -0.00004 0.00214 0.00238 0.00438 2.00064 A4 2.13252 0.00050 0.00257 0.00491 0.00734 2.13986 A5 2.04591 -0.00020 0.00058 0.00048 0.00090 2.04681 A6 2.04591 -0.00020 0.00058 0.00048 0.00090 2.04681 A7 2.08819 0.00031 -0.00125 0.00421 0.00284 2.09103 A8 2.07840 0.00004 0.00313 0.00262 0.00563 2.08404 A9 1.99626 -0.00004 0.00214 0.00238 0.00438 2.00064 A10 2.07840 0.00004 0.00313 0.00262 0.00563 2.08404 A11 2.08819 0.00031 -0.00125 0.00421 0.00284 2.09103 A12 1.99626 -0.00004 0.00214 0.00238 0.00438 2.00064 A13 2.13252 0.00050 0.00257 0.00491 0.00734 2.13986 A14 2.04591 -0.00020 0.00058 0.00048 0.00090 2.04681 A15 2.04591 -0.00020 0.00058 0.00048 0.00090 2.04681 A16 2.07840 0.00004 0.00313 0.00262 0.00563 2.08404 A17 2.08819 0.00031 -0.00125 0.00421 0.00284 2.09103 A18 1.99626 -0.00004 0.00214 0.00238 0.00438 2.00064 D1 3.07370 -0.00014 0.00844 0.00500 0.01341 3.08711 D2 0.30420 -0.00037 -0.00287 -0.01288 -0.01580 0.28840 D3 -0.60346 0.00049 0.01728 0.02459 0.04193 -0.56153 D4 2.91022 0.00026 0.00598 0.00672 0.01272 2.92294 D5 -3.07370 0.00014 -0.00844 -0.00500 -0.01341 -3.08711 D6 0.60346 -0.00049 -0.01728 -0.02459 -0.04193 0.56153 D7 -0.30420 0.00037 0.00287 0.01288 0.01580 -0.28840 D8 -2.91022 -0.00026 -0.00598 -0.00672 -0.01272 -2.92294 D9 -0.60346 0.00049 0.01728 0.02459 0.04193 -0.56153 D10 2.91022 0.00026 0.00598 0.00672 0.01272 2.92294 D11 3.07370 -0.00014 0.00844 0.00500 0.01341 3.08711 D12 0.30420 -0.00037 -0.00287 -0.01288 -0.01580 0.28840 D13 0.60346 -0.00049 -0.01728 -0.02459 -0.04193 0.56153 D14 -3.07370 0.00014 -0.00844 -0.00500 -0.01341 -3.08711 D15 -2.91022 -0.00026 -0.00598 -0.00672 -0.01272 -2.92294 D16 -0.30420 0.00037 0.00287 0.01288 0.01580 -0.28840 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.038979 0.001800 NO RMS Displacement 0.016341 0.001200 NO Predicted change in Energy=-1.650876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029605 0.044850 -0.005106 2 6 0 -0.018328 0.035901 1.391657 3 6 0 1.164330 0.044850 2.134888 4 6 0 2.094029 -1.927347 1.616196 5 6 0 1.169149 -2.483129 0.729146 6 6 0 0.900094 -1.927347 -0.523799 7 1 0 -0.975403 -0.014087 -0.538400 8 1 0 -0.923442 -0.303893 1.896634 9 1 0 0.424422 -3.163159 1.144640 10 1 0 1.693528 -1.414609 -1.061844 11 1 0 0.134372 -2.368286 -1.157560 12 1 0 0.761789 0.561918 -0.542013 13 1 0 1.121368 -0.014087 3.219827 14 1 0 2.036885 0.561918 1.743454 15 1 0 2.968624 -1.414609 1.223622 16 1 0 2.231143 -2.368286 2.600667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396837 0.000000 3 C 2.450522 1.396837 0.000000 4 C 3.320843 2.892544 2.241192 0.000000 5 C 2.892544 2.862610 2.892544 1.396837 0.000000 6 C 2.241192 2.892544 3.320843 2.450522 1.396837 7 H 1.087387 2.154904 3.424676 4.210019 3.507412 8 H 2.130066 1.090731 2.130066 3.437932 3.238986 9 H 3.437932 3.238986 3.437932 2.130066 1.090731 10 H 2.493171 3.324770 3.553754 2.755939 2.150431 11 H 2.679228 3.507412 4.210019 3.424676 2.154904 12 H 1.087167 2.150431 2.755939 3.553754 3.324770 13 H 3.424676 2.154904 1.087387 2.679228 3.507412 14 H 2.755939 2.150431 1.087167 2.493171 3.324770 15 H 3.553754 3.324770 2.493171 1.087167 2.150431 16 H 4.210019 3.507412 2.679228 1.087387 2.154904 6 7 8 9 10 6 C 0.000000 7 H 2.679228 0.000000 8 H 3.437932 2.452769 0.000000 9 H 2.130066 3.835204 3.249251 0.000000 10 H 1.087167 3.059191 4.103025 3.088143 0.000000 11 H 1.087387 2.675296 3.835204 2.452769 1.830200 12 H 2.493171 1.830200 3.088143 4.103025 2.246113 13 H 4.210019 4.303571 2.452769 3.835204 4.541094 14 H 3.553754 3.822632 3.088143 4.103025 3.448804 15 H 2.755939 4.541094 4.103025 3.088143 2.617103 16 H 3.424676 5.067340 3.835204 2.452769 3.822632 11 12 13 14 15 11 H 0.000000 12 H 3.059191 0.000000 13 H 5.067340 3.822632 0.000000 14 H 4.541094 2.617103 1.830200 0.000000 15 H 3.822632 3.448804 3.059191 2.246113 0.000000 16 H 4.303571 4.541094 2.675296 3.059191 1.830200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225261 1.120596 0.179082 2 6 0 0.000000 1.431305 -0.415350 3 6 0 -1.225261 1.120596 0.179082 4 6 0 -1.225261 -1.120596 0.179082 5 6 0 0.000000 -1.431305 -0.415350 6 6 0 1.225261 -1.120596 0.179082 7 1 0 2.151785 1.337648 -0.347085 8 1 0 0.000000 1.624626 -1.488812 9 1 0 0.000000 -1.624626 -1.488812 10 1 0 1.308551 -1.123056 1.263051 11 1 0 2.151785 -1.337648 -0.347085 12 1 0 1.308551 1.123056 1.263051 13 1 0 -2.151785 1.337648 -0.347085 14 1 0 -1.308551 1.123056 1.263051 15 1 0 -1.308551 -1.123056 1.263051 16 1 0 -2.151785 -1.337648 -0.347085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065610 3.5066774 2.2492327 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0360735236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.492863434 A.U. after 10 cycles Convg = 0.8348D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236407 0.000849192 0.000454574 2 6 0.001362794 -0.000390697 -0.000760323 3 6 -0.001036232 0.000849192 0.000813365 4 6 0.000096537 -0.001553786 0.000181377 5 6 0.000462554 0.001519009 -0.000258066 6 6 -0.000103638 -0.001553786 -0.000177415 7 1 0.000737900 -0.000310049 0.000150173 8 1 0.000138718 0.000099498 -0.000077393 9 1 0.000148758 0.000078201 -0.000082994 10 1 -0.000368537 0.000329803 0.000407100 11 1 0.000286424 0.000647680 0.000402058 12 1 0.000077244 -0.000615845 0.000158392 13 1 0.000259784 -0.000310049 -0.000706796 14 1 -0.000094213 -0.000615845 -0.000148925 15 1 -0.000539993 0.000329803 0.000099783 16 1 -0.000191692 0.000647680 -0.000454911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553786 RMS 0.000635184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822200 RMS 0.000366663 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.21D+00 RLast= 2.48D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00464 0.01892 0.02164 0.02167 0.02312 Eigenvalues --- 0.02313 0.02327 0.02334 0.02448 0.02477 Eigenvalues --- 0.02496 0.02713 0.02919 0.03150 0.04017 Eigenvalues --- 0.04872 0.13768 0.13957 0.14277 0.15552 Eigenvalues --- 0.15602 0.15828 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.18298 0.20387 0.33755 0.34218 Eigenvalues --- 0.35655 0.35711 0.36437 0.36696 0.36700 Eigenvalues --- 0.36737 0.36765 0.37629 0.46110 0.48698 Eigenvalues --- 0.48842 0.496651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.30875703D-05. Quartic linear search produced a step of 0.19432. Iteration 1 RMS(Cart)= 0.00416908 RMS(Int)= 0.00003709 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00003104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63964 -0.00082 -0.00060 -0.00211 -0.00271 2.63693 R2 4.23524 0.00050 0.01657 0.00834 0.02490 4.26014 R3 2.05486 -0.00064 0.00009 -0.00156 -0.00148 2.05339 R4 4.71141 -0.00033 0.01211 -0.00491 0.00720 4.71861 R5 5.06301 -0.00010 0.01420 0.00093 0.01514 5.07814 R6 2.05445 -0.00017 -0.00009 -0.00067 -0.00076 2.05369 R7 2.63964 -0.00082 -0.00060 -0.00211 -0.00271 2.63693 R8 5.40955 0.00005 0.00209 0.00927 0.01137 5.42092 R9 2.06118 -0.00018 -0.00022 -0.00028 -0.00049 2.06069 R10 4.23524 0.00050 0.01657 0.00834 0.02490 4.26014 R11 2.05486 -0.00064 0.00009 -0.00156 -0.00148 2.05339 R12 2.05445 -0.00017 -0.00009 -0.00067 -0.00076 2.05369 R13 4.71141 -0.00033 0.01211 -0.00491 0.00720 4.71861 R14 5.06301 -0.00010 0.01420 0.00093 0.01514 5.07814 R15 2.63964 -0.00082 -0.00060 -0.00211 -0.00271 2.63693 R16 5.06301 -0.00010 0.01420 0.00093 0.01514 5.07814 R17 4.71141 -0.00033 0.01211 -0.00491 0.00720 4.71861 R18 2.05445 -0.00017 -0.00009 -0.00067 -0.00076 2.05369 R19 2.05486 -0.00064 0.00009 -0.00156 -0.00148 2.05339 R20 2.63964 -0.00082 -0.00060 -0.00211 -0.00271 2.63693 R21 2.06118 -0.00018 -0.00022 -0.00028 -0.00049 2.06069 R22 5.06301 -0.00010 0.01420 0.00093 0.01514 5.07814 R23 2.05445 -0.00017 -0.00009 -0.00067 -0.00076 2.05369 R24 2.05486 -0.00064 0.00009 -0.00156 -0.00148 2.05339 R25 4.71141 -0.00033 0.01211 -0.00491 0.00720 4.71861 A1 2.09103 0.00039 0.00055 0.00254 0.00304 2.09407 A2 2.08404 -0.00017 0.00109 0.00026 0.00130 2.08534 A3 2.00064 0.00001 0.00085 0.00170 0.00248 2.00312 A4 2.13986 0.00050 0.00143 0.00158 0.00298 2.14284 A5 2.04681 -0.00023 0.00018 -0.00059 -0.00045 2.04636 A6 2.04681 -0.00023 0.00018 -0.00059 -0.00045 2.04636 A7 2.09103 0.00039 0.00055 0.00254 0.00304 2.09407 A8 2.08404 -0.00017 0.00109 0.00026 0.00130 2.08534 A9 2.00064 0.00001 0.00085 0.00170 0.00248 2.00312 A10 2.08404 -0.00017 0.00109 0.00026 0.00130 2.08534 A11 2.09103 0.00039 0.00055 0.00254 0.00304 2.09407 A12 2.00064 0.00001 0.00085 0.00170 0.00248 2.00312 A13 2.13986 0.00050 0.00143 0.00158 0.00298 2.14284 A14 2.04681 -0.00023 0.00018 -0.00059 -0.00045 2.04636 A15 2.04681 -0.00023 0.00018 -0.00059 -0.00045 2.04636 A16 2.08404 -0.00017 0.00109 0.00026 0.00130 2.08534 A17 2.09103 0.00039 0.00055 0.00254 0.00304 2.09407 A18 2.00064 0.00001 0.00085 0.00170 0.00248 2.00312 D1 3.08711 -0.00021 0.00261 -0.00448 -0.00189 3.08522 D2 0.28840 -0.00028 -0.00307 -0.00567 -0.00876 0.27964 D3 -0.56153 0.00028 0.00815 0.00587 0.01404 -0.54749 D4 2.92294 0.00021 0.00247 0.00469 0.00717 2.93011 D5 -3.08711 0.00021 -0.00261 0.00448 0.00189 -3.08522 D6 0.56153 -0.00028 -0.00815 -0.00587 -0.01404 0.54749 D7 -0.28840 0.00028 0.00307 0.00567 0.00876 -0.27964 D8 -2.92294 -0.00021 -0.00247 -0.00469 -0.00717 -2.93011 D9 -0.56153 0.00028 0.00815 0.00587 0.01404 -0.54749 D10 2.92294 0.00021 0.00247 0.00469 0.00717 2.93011 D11 3.08711 -0.00021 0.00261 -0.00448 -0.00189 3.08522 D12 0.28840 -0.00028 -0.00307 -0.00567 -0.00876 0.27964 D13 0.56153 -0.00028 -0.00815 -0.00587 -0.01404 0.54749 D14 -3.08711 0.00021 -0.00261 0.00448 0.00189 -3.08522 D15 -2.92294 -0.00021 -0.00247 -0.00469 -0.00717 -2.93011 D16 -0.28840 0.00028 0.00307 0.00567 0.00876 -0.27964 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.011176 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-3.158466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032399 0.050531 -0.003247 2 6 0 -0.019019 0.038893 1.392043 3 6 0 1.161281 0.050531 2.136290 4 6 0 2.096445 -1.933261 1.614548 5 6 0 1.170953 -2.485432 0.728139 6 6 0 0.902765 -1.933261 -0.524989 7 1 0 -0.976357 -0.012328 -0.537759 8 1 0 -0.924473 -0.298872 1.897209 9 1 0 0.427522 -3.166900 1.142910 10 1 0 1.692575 -1.413007 -1.060337 11 1 0 0.135154 -2.370209 -1.157888 12 1 0 0.762623 0.559730 -0.541503 13 1 0 1.120322 -0.012328 3.220302 14 1 0 2.036889 0.559730 1.742476 15 1 0 2.966841 -1.413007 1.223642 16 1 0 2.231832 -2.370209 2.600174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395402 0.000000 3 C 2.449998 1.395402 0.000000 4 C 3.329364 2.900705 2.254369 0.000000 5 C 2.900705 2.868627 2.900705 1.395402 0.000000 6 C 2.254369 2.900705 3.329364 2.449998 1.395402 7 H 1.086606 2.154821 3.424031 4.214798 3.511365 8 H 2.128288 1.090470 2.128288 3.446312 3.246317 9 H 3.446312 3.246317 3.446312 2.128288 1.090470 10 H 2.496981 3.324415 3.555649 2.754775 2.149612 11 H 2.687238 3.511365 4.214798 3.424031 2.154821 12 H 1.086766 2.149612 2.754775 3.555649 3.324415 13 H 3.424031 2.154821 1.086606 2.687238 3.511365 14 H 2.754775 2.149612 1.086766 2.496981 3.324415 15 H 3.555649 3.324415 2.496981 1.086766 2.149612 16 H 4.214798 3.511365 2.687238 1.086606 2.154821 6 7 8 9 10 6 C 0.000000 7 H 2.687238 0.000000 8 H 3.446312 2.452319 0.000000 9 H 2.128288 3.840164 3.259208 0.000000 10 H 1.086766 3.059116 4.103329 3.087199 0.000000 11 H 1.086606 2.679481 3.840164 2.452319 1.830659 12 H 2.496981 1.830659 3.087199 4.103329 2.241805 13 H 4.214798 4.303381 2.452319 3.840164 4.540181 14 H 3.555649 3.821829 3.087199 4.103329 3.444706 15 H 2.754775 4.540181 4.103329 3.087199 2.615399 16 H 3.424031 5.069389 3.840164 2.452319 3.821829 11 12 13 14 15 11 H 0.000000 12 H 3.059116 0.000000 13 H 5.069389 3.821829 0.000000 14 H 4.540181 2.615399 1.830659 0.000000 15 H 3.821829 3.444706 3.059116 2.241805 0.000000 16 H 4.303381 4.540181 2.679481 3.059116 1.830659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224999 1.127184 0.178786 2 6 0 0.000000 1.434313 -0.414677 3 6 0 -1.224999 1.127184 0.178786 4 6 0 -1.224999 -1.127184 0.178786 5 6 0 0.000000 -1.434313 -0.414677 6 6 0 1.224999 -1.127184 0.178786 7 1 0 2.151690 1.339741 -0.347308 8 1 0 0.000000 1.629604 -1.487517 9 1 0 0.000000 -1.629604 -1.487517 10 1 0 1.307700 -1.120902 1.262383 11 1 0 2.151690 -1.339741 -0.347308 12 1 0 1.307700 1.120902 1.262383 13 1 0 -2.151690 1.339741 -0.347308 14 1 0 -1.307700 1.120902 1.262383 15 1 0 -1.307700 -1.120902 1.262383 16 1 0 -2.151690 -1.339741 -0.347308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094024 3.4844093 2.2401398 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8584885519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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= 5707450. SCF Done: E(RB+HF-LYP) = -234.492903167 A.U. after 8 cycles Convg = 0.3636D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520320 0.000342414 -0.000210574 2 6 0.000549810 -0.000666216 -0.000306747 3 6 -0.000094104 0.000342414 0.000553370 4 6 0.000294521 -0.000481988 0.000336550 5 6 -0.000184693 0.000891908 0.000103043 6 6 -0.000131695 -0.000481988 -0.000427394 7 1 0.000335387 -0.000156792 0.000020760 8 1 -0.000045965 0.000065510 0.000025645 9 1 0.000022605 -0.000079950 -0.000012612 10 1 -0.000190037 0.000175922 0.000177612 11 1 0.000109478 0.000322434 0.000146798 12 1 0.000037904 -0.000307617 0.000050440 13 1 0.000158492 -0.000156792 -0.000296303 14 1 -0.000023013 -0.000307617 -0.000058747 15 1 -0.000250955 0.000175922 0.000068424 16 1 -0.000067416 0.000322434 -0.000170265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891908 RMS 0.000301672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303828 RMS 0.000141773 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.26D+00 RLast= 6.27D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00478 0.01892 0.02161 0.02165 0.02312 Eigenvalues --- 0.02314 0.02327 0.02334 0.02443 0.02468 Eigenvalues --- 0.02486 0.02688 0.03033 0.03098 0.03683 Eigenvalues --- 0.03986 0.13808 0.14020 0.14250 0.15572 Eigenvalues --- 0.15619 0.15835 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.18307 0.18757 0.33809 0.34238 Eigenvalues --- 0.34476 0.35685 0.36437 0.36696 0.36700 Eigenvalues --- 0.36737 0.36818 0.37722 0.46098 0.48699 Eigenvalues --- 0.48842 0.520311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42706970D-05. Quartic linear search produced a step of 0.33419. Iteration 1 RMS(Cart)= 0.00171985 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00006 -0.00091 0.00047 -0.00044 2.63649 R2 4.26014 0.00012 0.00832 -0.00312 0.00520 4.26534 R3 2.05339 -0.00023 -0.00049 -0.00040 -0.00090 2.05249 R4 4.71861 -0.00015 0.00241 -0.00422 -0.00181 4.71680 R5 5.07814 -0.00011 0.00506 -0.00510 -0.00004 5.07810 R6 2.05369 -0.00008 -0.00025 -0.00019 -0.00044 2.05325 R7 2.63693 0.00006 -0.00091 0.00047 -0.00044 2.63649 R8 5.42092 -0.00024 0.00380 -0.01086 -0.00706 5.41386 R9 2.06069 0.00003 -0.00016 0.00019 0.00002 2.06071 R10 4.26014 0.00012 0.00832 -0.00312 0.00520 4.26534 R11 2.05339 -0.00023 -0.00049 -0.00040 -0.00090 2.05249 R12 2.05369 -0.00008 -0.00025 -0.00019 -0.00044 2.05325 R13 4.71861 -0.00015 0.00241 -0.00422 -0.00181 4.71680 R14 5.07814 -0.00011 0.00506 -0.00510 -0.00004 5.07810 R15 2.63693 0.00006 -0.00091 0.00047 -0.00044 2.63649 R16 5.07814 -0.00011 0.00506 -0.00510 -0.00004 5.07810 R17 4.71861 -0.00015 0.00241 -0.00422 -0.00181 4.71680 R18 2.05369 -0.00008 -0.00025 -0.00019 -0.00044 2.05325 R19 2.05339 -0.00023 -0.00049 -0.00040 -0.00090 2.05249 R20 2.63693 0.00006 -0.00091 0.00047 -0.00044 2.63649 R21 2.06069 0.00003 -0.00016 0.00019 0.00002 2.06071 R22 5.07814 -0.00011 0.00506 -0.00510 -0.00004 5.07810 R23 2.05369 -0.00008 -0.00025 -0.00019 -0.00044 2.05325 R24 2.05339 -0.00023 -0.00049 -0.00040 -0.00090 2.05249 R25 4.71861 -0.00015 0.00241 -0.00422 -0.00181 4.71680 A1 2.09407 0.00019 0.00101 0.00111 0.00210 2.09617 A2 2.08534 -0.00006 0.00043 0.00021 0.00062 2.08596 A3 2.00312 -0.00003 0.00083 0.00029 0.00109 2.00421 A4 2.14284 0.00030 0.00100 0.00092 0.00190 2.14475 A5 2.04636 -0.00013 -0.00015 0.00012 -0.00005 2.04631 A6 2.04636 -0.00013 -0.00015 0.00012 -0.00005 2.04631 A7 2.09407 0.00019 0.00101 0.00111 0.00210 2.09617 A8 2.08534 -0.00006 0.00043 0.00021 0.00062 2.08596 A9 2.00312 -0.00003 0.00083 0.00029 0.00109 2.00421 A10 2.08534 -0.00006 0.00043 0.00021 0.00062 2.08596 A11 2.09407 0.00019 0.00101 0.00111 0.00210 2.09617 A12 2.00312 -0.00003 0.00083 0.00029 0.00109 2.00421 A13 2.14284 0.00030 0.00100 0.00092 0.00190 2.14475 A14 2.04636 -0.00013 -0.00015 0.00012 -0.00005 2.04631 A15 2.04636 -0.00013 -0.00015 0.00012 -0.00005 2.04631 A16 2.08534 -0.00006 0.00043 0.00021 0.00062 2.08596 A17 2.09407 0.00019 0.00101 0.00111 0.00210 2.09617 A18 2.00312 -0.00003 0.00083 0.00029 0.00109 2.00421 D1 3.08522 -0.00003 -0.00063 0.00072 0.00008 3.08531 D2 0.27964 -0.00016 -0.00293 -0.00321 -0.00614 0.27350 D3 -0.54749 0.00020 0.00469 0.00448 0.00918 -0.53831 D4 2.93011 0.00007 0.00240 0.00055 0.00295 2.93307 D5 -3.08522 0.00003 0.00063 -0.00072 -0.00008 -3.08531 D6 0.54749 -0.00020 -0.00469 -0.00448 -0.00918 0.53831 D7 -0.27964 0.00016 0.00293 0.00321 0.00614 -0.27350 D8 -2.93011 -0.00007 -0.00240 -0.00055 -0.00295 -2.93307 D9 -0.54749 0.00020 0.00469 0.00448 0.00918 -0.53831 D10 2.93011 0.00007 0.00240 0.00055 0.00295 2.93307 D11 3.08522 -0.00003 -0.00063 0.00072 0.00008 3.08531 D12 0.27964 -0.00016 -0.00293 -0.00321 -0.00614 0.27350 D13 0.54749 -0.00020 -0.00469 -0.00448 -0.00918 0.53831 D14 -3.08522 0.00003 0.00063 -0.00072 -0.00008 -3.08531 D15 -2.93011 -0.00007 -0.00240 -0.00055 -0.00295 -2.93307 D16 -0.27964 0.00016 0.00293 0.00321 0.00614 -0.27350 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.004024 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-9.806005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033167 0.051749 -0.003314 2 6 0 -0.018411 0.037146 1.391703 3 6 0 1.160934 0.051749 2.136978 4 6 0 2.097239 -1.934463 1.614600 5 6 0 1.170012 -2.483891 0.728664 6 6 0 0.903138 -1.934463 -0.525692 7 1 0 -0.975859 -0.013440 -0.538819 8 1 0 -0.924162 -0.299606 1.897035 9 1 0 0.427157 -3.166201 1.143114 10 1 0 1.691539 -1.411066 -1.059580 11 1 0 0.134465 -2.368803 -1.158285 12 1 0 0.763505 0.557600 -0.541816 13 1 0 1.121485 -0.013440 3.220434 14 1 0 2.037619 0.557600 1.741890 15 1 0 2.965653 -1.411066 1.224126 16 1 0 2.231808 -2.368803 2.600968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395171 0.000000 3 C 2.450863 1.395171 0.000000 4 C 3.331863 2.900500 2.257119 0.000000 5 C 2.900500 2.864890 2.900500 1.395171 0.000000 6 C 2.257119 2.900500 3.331863 2.450863 1.395171 7 H 1.086132 2.155500 3.424912 4.215622 3.509188 8 H 2.128062 1.090480 2.128062 3.446940 3.243726 9 H 3.446940 3.243726 3.446940 2.128062 1.090480 10 H 2.496024 3.321150 3.555188 2.754955 2.149596 11 H 2.687216 3.509188 4.215622 3.424912 2.155500 12 H 1.086534 2.149596 2.754955 3.555188 3.321150 13 H 3.424912 2.155500 1.086132 2.687216 3.509188 14 H 2.754955 2.149596 1.086534 2.496024 3.321150 15 H 3.555188 3.321150 2.496024 1.086534 2.149596 16 H 4.215622 3.509188 2.687216 1.086132 2.155500 6 7 8 9 10 6 C 0.000000 7 H 2.687216 0.000000 8 H 3.446940 2.453151 0.000000 9 H 2.128062 3.838912 3.257580 0.000000 10 H 1.086534 3.056070 4.101075 3.087235 0.000000 11 H 1.086132 2.676619 3.838912 2.453151 1.830705 12 H 2.496024 1.830705 3.087235 4.101075 2.237180 13 H 4.215622 4.304745 2.453151 3.838912 4.538375 14 H 3.555188 3.822142 3.087235 4.101075 3.441462 15 H 2.754955 4.538375 4.101075 3.087235 2.615087 16 H 3.424912 5.069036 3.838912 2.453151 3.822142 11 12 13 14 15 11 H 0.000000 12 H 3.056070 0.000000 13 H 5.069036 3.822142 0.000000 14 H 4.538375 2.615087 1.830705 0.000000 15 H 3.822142 3.441462 3.056070 2.237180 0.000000 16 H 4.304745 4.538375 2.676619 3.056070 1.830705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225431 1.128559 0.178842 2 6 0 0.000000 1.432445 -0.414854 3 6 0 -1.225431 1.128559 0.178842 4 6 0 -1.225431 -1.128559 0.178842 5 6 0 0.000000 -1.432445 -0.414854 6 6 0 1.225431 -1.128559 0.178842 7 1 0 2.152373 1.338310 -0.346959 8 1 0 0.000000 1.628790 -1.487512 9 1 0 0.000000 -1.628790 -1.487512 10 1 0 1.307544 -1.118590 1.262224 11 1 0 2.152373 -1.338310 -0.346959 12 1 0 1.307544 1.118590 1.262224 13 1 0 -2.152373 1.338310 -0.346959 14 1 0 -1.307544 1.118590 1.262224 15 1 0 -1.307544 -1.118590 1.262224 16 1 0 -2.152373 -1.338310 -0.346959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4069826 3.4848769 2.2397453 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8599526798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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= 5707450. SCF Done: E(RB+HF-LYP) = -234.492913767 A.U. after 7 cycles Convg = 0.9489D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031299 -0.000026605 0.000033360 2 6 0.000150112 0.000034002 -0.000083750 3 6 -0.000044827 -0.000026605 0.000009112 4 6 -0.000047073 -0.000021840 0.000010365 5 6 0.000107193 0.000125047 -0.000059805 6 6 -0.000033545 -0.000021840 0.000034613 7 1 0.000051680 -0.000042775 0.000008941 8 1 -0.000019581 -0.000014100 0.000010925 9 1 -0.000021038 -0.000011009 0.000011738 10 1 -0.000037013 0.000029166 0.000047752 11 1 0.000004382 0.000057560 0.000035329 12 1 0.000006187 -0.000062477 0.000023650 13 1 0.000019536 -0.000042775 -0.000048674 14 1 -0.000016876 -0.000062477 -0.000017687 15 1 -0.000060076 0.000029166 0.000006415 16 1 -0.000027762 0.000057560 -0.000022285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150112 RMS 0.000047945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097616 RMS 0.000033821 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 Trust test= 1.08D+00 RLast= 2.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00495 0.01892 0.02159 0.02163 0.02310 Eigenvalues --- 0.02312 0.02327 0.02334 0.02438 0.02462 Eigenvalues --- 0.02480 0.02652 0.02673 0.03068 0.03665 Eigenvalues --- 0.03968 0.13840 0.14067 0.14266 0.15588 Eigenvalues --- 0.15632 0.15840 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.18308 0.18441 0.33826 0.34239 Eigenvalues --- 0.34338 0.35695 0.36437 0.36696 0.36700 Eigenvalues --- 0.36737 0.36813 0.37869 0.46081 0.48701 Eigenvalues --- 0.48842 0.517661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37133236D-06. Quartic linear search produced a step of 0.09140. Iteration 1 RMS(Cart)= 0.00116808 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63649 -0.00010 -0.00004 -0.00004 -0.00008 2.63641 R2 4.26534 0.00000 0.00048 -0.00464 -0.00416 4.26117 R3 2.05249 -0.00003 -0.00008 -0.00005 -0.00014 2.05235 R4 4.71680 -0.00005 -0.00017 -0.00404 -0.00421 4.71259 R5 5.07810 -0.00003 0.00000 -0.00461 -0.00462 5.07349 R6 2.05325 -0.00002 -0.00004 -0.00006 -0.00010 2.05316 R7 2.63649 -0.00010 -0.00004 -0.00004 -0.00008 2.63641 R8 5.41386 0.00000 -0.00065 -0.00034 -0.00099 5.41287 R9 2.06071 0.00003 0.00000 0.00008 0.00009 2.06080 R10 4.26534 0.00000 0.00048 -0.00464 -0.00416 4.26117 R11 2.05249 -0.00003 -0.00008 -0.00005 -0.00014 2.05235 R12 2.05325 -0.00002 -0.00004 -0.00006 -0.00010 2.05316 R13 4.71680 -0.00005 -0.00017 -0.00404 -0.00421 4.71259 R14 5.07810 -0.00003 0.00000 -0.00461 -0.00462 5.07349 R15 2.63649 -0.00010 -0.00004 -0.00004 -0.00008 2.63641 R16 5.07810 -0.00003 0.00000 -0.00461 -0.00462 5.07349 R17 4.71680 -0.00005 -0.00017 -0.00404 -0.00421 4.71259 R18 2.05325 -0.00002 -0.00004 -0.00006 -0.00010 2.05316 R19 2.05249 -0.00003 -0.00008 -0.00005 -0.00014 2.05235 R20 2.63649 -0.00010 -0.00004 -0.00004 -0.00008 2.63641 R21 2.06071 0.00003 0.00000 0.00008 0.00009 2.06080 R22 5.07810 -0.00003 0.00000 -0.00461 -0.00462 5.07349 R23 2.05325 -0.00002 -0.00004 -0.00006 -0.00010 2.05316 R24 2.05249 -0.00003 -0.00008 -0.00005 -0.00014 2.05235 R25 4.71680 -0.00005 -0.00017 -0.00404 -0.00421 4.71259 A1 2.09617 0.00002 0.00019 -0.00002 0.00017 2.09634 A2 2.08596 -0.00003 0.00006 -0.00029 -0.00023 2.08573 A3 2.00421 0.00001 0.00010 -0.00006 0.00004 2.00426 A4 2.14475 0.00002 0.00017 -0.00038 -0.00020 2.14454 A5 2.04631 -0.00001 0.00000 -0.00008 -0.00009 2.04623 A6 2.04631 -0.00001 0.00000 -0.00008 -0.00009 2.04623 A7 2.09617 0.00002 0.00019 -0.00002 0.00017 2.09634 A8 2.08596 -0.00003 0.00006 -0.00029 -0.00023 2.08573 A9 2.00421 0.00001 0.00010 -0.00006 0.00004 2.00426 A10 2.08596 -0.00003 0.00006 -0.00029 -0.00023 2.08573 A11 2.09617 0.00002 0.00019 -0.00002 0.00017 2.09634 A12 2.00421 0.00001 0.00010 -0.00006 0.00004 2.00426 A13 2.14475 0.00002 0.00017 -0.00038 -0.00020 2.14454 A14 2.04631 -0.00001 0.00000 -0.00008 -0.00009 2.04623 A15 2.04631 -0.00001 0.00000 -0.00008 -0.00009 2.04623 A16 2.08596 -0.00003 0.00006 -0.00029 -0.00023 2.08573 A17 2.09617 0.00002 0.00019 -0.00002 0.00017 2.09634 A18 2.00421 0.00001 0.00010 -0.00006 0.00004 2.00426 D1 3.08531 -0.00002 0.00001 -0.00122 -0.00122 3.08409 D2 0.27350 -0.00001 -0.00056 0.00067 0.00011 0.27361 D3 -0.53831 0.00000 0.00084 -0.00209 -0.00125 -0.53956 D4 2.93307 0.00002 0.00027 -0.00019 0.00008 2.93314 D5 -3.08531 0.00002 -0.00001 0.00122 0.00122 -3.08409 D6 0.53831 0.00000 -0.00084 0.00209 0.00125 0.53956 D7 -0.27350 0.00001 0.00056 -0.00067 -0.00011 -0.27361 D8 -2.93307 -0.00002 -0.00027 0.00019 -0.00008 -2.93314 D9 -0.53831 0.00000 0.00084 -0.00209 -0.00125 -0.53956 D10 2.93307 0.00002 0.00027 -0.00019 0.00008 2.93314 D11 3.08531 -0.00002 0.00001 -0.00122 -0.00122 3.08409 D12 0.27350 -0.00001 -0.00056 0.00067 0.00011 0.27361 D13 0.53831 0.00000 -0.00084 0.00209 0.00125 0.53956 D14 -3.08531 0.00002 -0.00001 0.00122 0.00122 -3.08409 D15 -2.93307 -0.00002 -0.00027 0.00019 -0.00008 -2.93314 D16 -0.27350 0.00001 0.00056 -0.00067 -0.00011 -0.27361 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-7.613202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032721 0.050740 -0.003439 2 6 0 -0.018125 0.037025 1.391544 3 6 0 1.161275 0.050740 2.136665 4 6 0 2.096666 -1.933533 1.614796 5 6 0 1.170080 -2.483551 0.728626 6 6 0 0.902670 -1.933533 -0.525308 7 1 0 -0.975193 -0.014824 -0.539137 8 1 0 -0.923961 -0.299576 1.896923 9 1 0 0.427289 -3.166024 1.143040 10 1 0 1.690961 -1.409944 -1.059067 11 1 0 0.133830 -2.367428 -1.157878 12 1 0 0.764043 0.556353 -0.541926 13 1 0 1.122106 -0.014824 3.220036 14 1 0 2.037995 0.556353 1.741490 15 1 0 2.964913 -1.409944 1.224349 16 1 0 2.231129 -2.367428 2.601295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395127 0.000000 3 C 2.450647 1.395127 0.000000 4 C 3.330212 2.899186 2.254915 0.000000 5 C 2.899186 2.864366 2.899186 1.395127 0.000000 6 C 2.254915 2.899186 3.330212 2.450647 1.395127 7 H 1.086059 2.155504 3.424721 4.213928 3.507711 8 H 2.128005 1.090526 2.128005 3.445809 3.243405 9 H 3.445809 3.243405 3.445809 2.128005 1.090526 10 H 2.493798 3.319667 3.553431 2.754685 2.149371 11 H 2.684773 3.507711 4.213928 3.424721 2.155504 12 H 1.086484 2.149371 2.754685 3.553431 3.319667 13 H 3.424721 2.155504 1.086059 2.684773 3.507711 14 H 2.754685 2.149371 1.086484 2.493798 3.319667 15 H 3.553431 3.319667 2.493798 1.086484 2.149371 16 H 4.213928 3.507711 2.684773 1.086059 2.155504 6 7 8 9 10 6 C 0.000000 7 H 2.684773 0.000000 8 H 3.445809 2.453181 0.000000 9 H 2.128005 3.837544 3.257414 0.000000 10 H 1.086484 3.053697 4.099831 3.087063 0.000000 11 H 1.086059 2.673484 3.837544 2.453181 1.830627 12 H 2.493798 1.830627 3.087063 4.099831 2.234488 13 H 4.213928 4.304654 2.453181 3.837544 4.536593 14 H 3.553431 3.821886 3.087063 4.099831 3.439459 15 H 2.754685 4.536593 4.099831 3.087063 2.614755 16 H 3.424721 5.067303 3.837544 2.453181 3.821886 11 12 13 14 15 11 H 0.000000 12 H 3.053697 0.000000 13 H 5.067303 3.821886 0.000000 14 H 4.536593 2.614755 1.830627 0.000000 15 H 3.821886 3.439459 3.053697 2.234488 0.000000 16 H 4.304654 4.536593 2.673484 3.053697 1.830627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225324 1.127458 0.178745 2 6 0 0.000000 1.432183 -0.414637 3 6 0 -1.225324 1.127458 0.178745 4 6 0 -1.225324 -1.127458 0.178745 5 6 0 0.000000 -1.432183 -0.414637 6 6 0 1.225324 -1.127458 0.178745 7 1 0 2.152327 1.336742 -0.346983 8 1 0 0.000000 1.628707 -1.487309 9 1 0 0.000000 -1.628707 -1.487309 10 1 0 1.307377 -1.117244 1.262078 11 1 0 2.152327 -1.336742 -0.346983 12 1 0 1.307377 1.117244 1.262078 13 1 0 -2.152327 1.336742 -0.346983 14 1 0 -1.307377 1.117244 1.262078 15 1 0 -1.307377 -1.117244 1.262078 16 1 0 -2.152327 -1.336742 -0.346983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078986 3.4890995 2.2415546 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9198667753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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= 5707450. SCF Done: E(RB+HF-LYP) = -234.492914579 A.U. after 7 cycles Convg = 0.3722D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005171 -0.000008843 0.000000597 2 6 0.000014259 -0.000010320 -0.000007956 3 6 0.000002208 -0.000008843 -0.000004713 4 6 -0.000005913 0.000008384 -0.000000183 5 6 0.000000290 0.000019314 -0.000000162 6 6 -0.000002950 0.000008384 0.000005128 7 1 -0.000001135 0.000000625 0.000001137 8 1 -0.000003349 0.000000792 0.000001869 9 1 -0.000001259 -0.000003641 0.000000703 10 1 -0.000000995 -0.000000263 0.000001862 11 1 -0.000000070 -0.000001634 0.000000542 12 1 -0.000000487 -0.000001341 0.000001579 13 1 -0.000001563 0.000000625 0.000000369 14 1 -0.000001600 -0.000001341 -0.000000415 15 1 -0.000002107 -0.000000263 -0.000000131 16 1 -0.000000498 -0.000001634 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019314 RMS 0.000005058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011537 RMS 0.000002806 Search for a local minimum. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 Trust test= 1.07D+00 RLast= 1.43D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00457 0.01892 0.02159 0.02164 0.02297 Eigenvalues --- 0.02312 0.02327 0.02334 0.02445 0.02463 Eigenvalues --- 0.02480 0.02647 0.02673 0.03068 0.03940 Eigenvalues --- 0.03968 0.13831 0.14060 0.14297 0.15585 Eigenvalues --- 0.15630 0.15840 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.18303 0.18381 0.33827 0.34242 Eigenvalues --- 0.34402 0.35695 0.36437 0.36696 0.36700 Eigenvalues --- 0.36737 0.36790 0.37959 0.46079 0.48701 Eigenvalues --- 0.48842 0.534651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21019288D-08. Quartic linear search produced a step of 0.07032. Iteration 1 RMS(Cart)= 0.00011514 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 -0.00001 -0.00001 0.00001 0.00000 2.63641 R2 4.26117 -0.00001 -0.00029 -0.00037 -0.00066 4.26051 R3 2.05235 0.00000 -0.00001 0.00001 0.00000 2.05236 R4 4.71259 0.00000 -0.00030 -0.00017 -0.00046 4.71213 R5 5.07349 0.00000 -0.00032 -0.00015 -0.00047 5.07301 R6 2.05316 0.00000 -0.00001 0.00001 0.00000 2.05316 R7 2.63641 -0.00001 -0.00001 0.00001 0.00000 2.63641 R8 5.41287 -0.00001 -0.00007 -0.00030 -0.00037 5.41249 R9 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R10 4.26117 -0.00001 -0.00029 -0.00037 -0.00066 4.26051 R11 2.05235 0.00000 -0.00001 0.00001 0.00000 2.05236 R12 2.05316 0.00000 -0.00001 0.00001 0.00000 2.05316 R13 4.71259 0.00000 -0.00030 -0.00017 -0.00046 4.71213 R14 5.07349 0.00000 -0.00032 -0.00015 -0.00047 5.07301 R15 2.63641 -0.00001 -0.00001 0.00001 0.00000 2.63641 R16 5.07349 0.00000 -0.00032 -0.00015 -0.00047 5.07301 R17 4.71259 0.00000 -0.00030 -0.00017 -0.00046 4.71213 R18 2.05316 0.00000 -0.00001 0.00001 0.00000 2.05316 R19 2.05235 0.00000 -0.00001 0.00001 0.00000 2.05236 R20 2.63641 -0.00001 -0.00001 0.00001 0.00000 2.63641 R21 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 R22 5.07349 0.00000 -0.00032 -0.00015 -0.00047 5.07301 R23 2.05316 0.00000 -0.00001 0.00001 0.00000 2.05316 R24 2.05235 0.00000 -0.00001 0.00001 0.00000 2.05236 R25 4.71259 0.00000 -0.00030 -0.00017 -0.00046 4.71213 A1 2.09634 0.00000 0.00001 -0.00005 -0.00003 2.09631 A2 2.08573 0.00000 -0.00002 -0.00002 -0.00004 2.08569 A3 2.00426 0.00000 0.00000 -0.00003 -0.00002 2.00424 A4 2.14454 0.00000 -0.00001 0.00000 -0.00002 2.14452 A5 2.04623 0.00000 -0.00001 0.00000 0.00000 2.04623 A6 2.04623 0.00000 -0.00001 0.00000 0.00000 2.04623 A7 2.09634 0.00000 0.00001 -0.00005 -0.00003 2.09631 A8 2.08573 0.00000 -0.00002 -0.00002 -0.00004 2.08569 A9 2.00426 0.00000 0.00000 -0.00003 -0.00002 2.00424 A10 2.08573 0.00000 -0.00002 -0.00002 -0.00004 2.08569 A11 2.09634 0.00000 0.00001 -0.00005 -0.00003 2.09631 A12 2.00426 0.00000 0.00000 -0.00003 -0.00002 2.00424 A13 2.14454 0.00000 -0.00001 0.00000 -0.00002 2.14452 A14 2.04623 0.00000 -0.00001 0.00000 0.00000 2.04623 A15 2.04623 0.00000 -0.00001 0.00000 0.00000 2.04623 A16 2.08573 0.00000 -0.00002 -0.00002 -0.00004 2.08569 A17 2.09634 0.00000 0.00001 -0.00005 -0.00003 2.09631 A18 2.00426 0.00000 0.00000 -0.00003 -0.00002 2.00424 D1 3.08409 0.00000 -0.00009 0.00010 0.00002 3.08411 D2 0.27361 0.00000 0.00001 0.00008 0.00009 0.27370 D3 -0.53956 0.00000 -0.00009 -0.00013 -0.00022 -0.53978 D4 2.93314 0.00000 0.00001 -0.00015 -0.00014 2.93300 D5 -3.08409 0.00000 0.00009 -0.00010 -0.00002 -3.08411 D6 0.53956 0.00000 0.00009 0.00013 0.00022 0.53978 D7 -0.27361 0.00000 -0.00001 -0.00008 -0.00009 -0.27370 D8 -2.93314 0.00000 -0.00001 0.00015 0.00014 -2.93300 D9 -0.53956 0.00000 -0.00009 -0.00013 -0.00022 -0.53978 D10 2.93314 0.00000 0.00001 -0.00015 -0.00014 2.93300 D11 3.08409 0.00000 -0.00009 0.00010 0.00002 3.08411 D12 0.27361 0.00000 0.00001 0.00008 0.00009 0.27370 D13 0.53956 0.00000 0.00009 0.00013 0.00022 0.53978 D14 -3.08409 0.00000 0.00009 -0.00010 -0.00002 -3.08411 D15 -2.93314 0.00000 -0.00001 0.00015 0.00014 -2.93300 D16 -0.27361 0.00000 -0.00001 -0.00008 -0.00009 -0.27370 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-9.612182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4938 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6848 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3951 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8644 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2549 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4938 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6848 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6848 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4938 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6848 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.1115 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.5034 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.8355 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8732 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.2403 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2403 -DE/DX = 0.0 ! ! A7 A(2,3,13) 120.1115 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.5034 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.8355 -DE/DX = 0.0 ! ! A10 A(5,4,15) 119.5034 -DE/DX = 0.0 ! ! A11 A(5,4,16) 120.1115 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.8355 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.8732 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2403 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.2403 -DE/DX = 0.0 ! ! A16 A(5,6,10) 119.5034 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.1115 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.8355 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.7053 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 15.6764 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -30.9144 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 168.0567 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.7053 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 30.9144 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -15.6764 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -168.0567 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -30.9144 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 168.0567 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.7053 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 15.6764 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 30.9144 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.7053 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -168.0567 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -15.6764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032721 0.050740 -0.003439 2 6 0 -0.018125 0.037025 1.391544 3 6 0 1.161275 0.050740 2.136665 4 6 0 2.096666 -1.933533 1.614796 5 6 0 1.170080 -2.483551 0.728626 6 6 0 0.902670 -1.933533 -0.525308 7 1 0 -0.975193 -0.014824 -0.539137 8 1 0 -0.923961 -0.299576 1.896923 9 1 0 0.427289 -3.166024 1.143040 10 1 0 1.690961 -1.409944 -1.059067 11 1 0 0.133830 -2.367428 -1.157878 12 1 0 0.764043 0.556353 -0.541926 13 1 0 1.122106 -0.014824 3.220036 14 1 0 2.037995 0.556353 1.741490 15 1 0 2.964913 -1.409944 1.224349 16 1 0 2.231129 -2.367428 2.601295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395127 0.000000 3 C 2.450647 1.395127 0.000000 4 C 3.330212 2.899186 2.254915 0.000000 5 C 2.899186 2.864366 2.899186 1.395127 0.000000 6 C 2.254915 2.899186 3.330212 2.450647 1.395127 7 H 1.086059 2.155504 3.424721 4.213928 3.507711 8 H 2.128005 1.090526 2.128005 3.445809 3.243405 9 H 3.445809 3.243405 3.445809 2.128005 1.090526 10 H 2.493798 3.319667 3.553431 2.754685 2.149371 11 H 2.684773 3.507711 4.213928 3.424721 2.155504 12 H 1.086484 2.149371 2.754685 3.553431 3.319667 13 H 3.424721 2.155504 1.086059 2.684773 3.507711 14 H 2.754685 2.149371 1.086484 2.493798 3.319667 15 H 3.553431 3.319667 2.493798 1.086484 2.149371 16 H 4.213928 3.507711 2.684773 1.086059 2.155504 6 7 8 9 10 6 C 0.000000 7 H 2.684773 0.000000 8 H 3.445809 2.453181 0.000000 9 H 2.128005 3.837544 3.257414 0.000000 10 H 1.086484 3.053697 4.099831 3.087063 0.000000 11 H 1.086059 2.673484 3.837544 2.453181 1.830627 12 H 2.493798 1.830627 3.087063 4.099831 2.234488 13 H 4.213928 4.304654 2.453181 3.837544 4.536593 14 H 3.553431 3.821886 3.087063 4.099831 3.439459 15 H 2.754685 4.536593 4.099831 3.087063 2.614755 16 H 3.424721 5.067303 3.837544 2.453181 3.821886 11 12 13 14 15 11 H 0.000000 12 H 3.053697 0.000000 13 H 5.067303 3.821886 0.000000 14 H 4.536593 2.614755 1.830627 0.000000 15 H 3.821886 3.439459 3.053697 2.234488 0.000000 16 H 4.304654 4.536593 2.673484 3.053697 1.830627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225324 1.127458 0.178745 2 6 0 0.000000 1.432183 -0.414637 3 6 0 -1.225324 1.127458 0.178745 4 6 0 -1.225324 -1.127458 0.178745 5 6 0 0.000000 -1.432183 -0.414637 6 6 0 1.225324 -1.127458 0.178745 7 1 0 2.152327 1.336742 -0.346983 8 1 0 0.000000 1.628707 -1.487309 9 1 0 0.000000 -1.628707 -1.487309 10 1 0 1.307377 -1.117244 1.262078 11 1 0 2.152327 -1.336742 -0.346983 12 1 0 1.307377 1.117244 1.262078 13 1 0 -2.152327 1.336742 -0.346983 14 1 0 -1.307377 1.117244 1.262078 15 1 0 -1.307377 -1.117244 1.262078 16 1 0 -2.152327 -1.336742 -0.346983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078986 3.4890995 2.2415546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18085 -10.18083 -10.18081 -10.18080 -10.17134 Alpha occ. eigenvalues -- -10.17125 -0.79725 -0.76189 -0.68537 -0.64338 Alpha occ. eigenvalues -- -0.56378 -0.52889 -0.47847 -0.45351 -0.43832 Alpha occ. eigenvalues -- -0.40451 -0.38167 -0.36640 -0.35822 -0.33952 Alpha occ. eigenvalues -- -0.33583 -0.22221 -0.21695 Alpha virt. eigenvalues -- 0.00092 0.00729 0.09645 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13154 0.13924 0.17650 0.18761 0.18869 Alpha virt. eigenvalues -- 0.19425 0.23113 0.23350 0.27297 0.33310 Alpha virt. eigenvalues -- 0.36055 0.40867 0.50320 0.52144 0.55829 Alpha virt. eigenvalues -- 0.57276 0.57880 0.60093 0.63295 0.63961 Alpha virt. eigenvalues -- 0.66460 0.67486 0.69155 0.72066 0.72507 Alpha virt. eigenvalues -- 0.81011 0.81026 0.85722 0.87394 0.87398 Alpha virt. eigenvalues -- 0.90606 0.92076 0.95492 0.95504 0.97079 Alpha virt. eigenvalues -- 0.97686 0.99715 1.00948 1.08871 1.11855 Alpha virt. eigenvalues -- 1.15928 1.25738 1.34750 1.45766 1.67365 Alpha virt. eigenvalues -- 1.77619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074676 0.537848 -0.049777 -0.019635 -0.022424 0.107853 2 C 0.537848 4.799558 0.537848 -0.022424 -0.045290 -0.022424 3 C -0.049777 0.537848 5.074676 0.107853 -0.022424 -0.019635 4 C -0.019635 -0.022424 0.107853 5.074676 0.537848 -0.049777 5 C -0.022424 -0.045290 -0.022424 0.537848 4.799558 0.537848 6 C 0.107853 -0.022424 -0.019635 -0.049777 0.537848 5.074676 7 H 0.364767 -0.026521 0.005107 0.000179 0.000285 -0.006669 8 H -0.051075 0.379427 -0.051075 0.000263 -0.000923 0.000263 9 H 0.000263 -0.000923 0.000263 -0.051075 0.379427 -0.051075 10 H -0.011950 -0.001240 0.000940 -0.008014 -0.041022 0.375179 11 H -0.006669 0.000285 0.000179 0.005107 -0.026521 0.364767 12 H 0.375179 -0.041022 -0.008014 0.000940 -0.001240 -0.011950 13 H 0.005107 -0.026521 0.364767 -0.006669 0.000285 0.000179 14 H -0.008014 -0.041022 0.375179 -0.011950 -0.001240 0.000940 15 H 0.000940 -0.001240 -0.011950 0.375179 -0.041022 -0.008014 16 H 0.000179 0.000285 -0.006669 0.364767 -0.026521 0.005107 7 8 9 10 11 12 1 C 0.364767 -0.051075 0.000263 -0.011950 -0.006669 0.375179 2 C -0.026521 0.379427 -0.000923 -0.001240 0.000285 -0.041022 3 C 0.005107 -0.051075 0.000263 0.000940 0.000179 -0.008014 4 C 0.000179 0.000263 -0.051075 -0.008014 0.005107 0.000940 5 C 0.000285 -0.000923 0.379427 -0.041022 -0.026521 -0.001240 6 C -0.006669 0.000263 -0.051075 0.375179 0.364767 -0.011950 7 H 0.585592 -0.006784 0.000043 0.000703 -0.001350 -0.041680 8 H -0.006784 0.616126 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616126 0.005331 -0.006784 -0.000039 10 H 0.000703 -0.000039 0.005331 0.591987 -0.041680 -0.003637 11 H -0.001350 0.000043 -0.006784 -0.041680 0.585592 0.000703 12 H -0.041680 0.005331 -0.000039 -0.003637 0.000703 0.591987 13 H -0.000212 -0.006784 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004594 15 H -0.000007 -0.000039 0.005331 0.004594 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006784 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008014 0.000940 0.000179 2 C -0.026521 -0.041022 -0.001240 0.000285 3 C 0.364767 0.375179 -0.011950 -0.006669 4 C -0.006669 -0.011950 0.375179 0.364767 5 C 0.000285 -0.001240 -0.041022 -0.026521 6 C 0.000179 0.000940 -0.008014 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006784 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006784 10 H -0.000007 -0.000107 0.004594 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004594 -0.000107 -0.000007 13 H 0.585592 -0.041680 0.000703 -0.001350 14 H -0.041680 0.591987 -0.003637 0.000703 15 H 0.000703 -0.003637 0.591987 -0.041680 16 H -0.001350 0.000703 -0.041680 0.585592 Mulliken atomic charges: 1 1 C -0.297267 2 C -0.026624 3 C -0.297267 4 C -0.297267 5 C -0.026624 6 C -0.297267 7 H 0.126549 8 H 0.110134 9 H 0.110134 10 H 0.128963 11 H 0.126549 12 H 0.128963 13 H 0.126549 14 H 0.128963 15 H 0.128963 16 H 0.126549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041755 2 C 0.083510 3 C -0.041755 4 C -0.041755 5 C 0.083510 6 C -0.041755 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): = 613.6084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0703 Tot= 0.0703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6261 YY= -42.7135 ZZ= -35.7478 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4030 YY= -4.6843 ZZ= 2.2813 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0669 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3515 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2135 YYYY= -448.4750 ZZZZ= -95.4530 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5563 XXZZ= -70.6876 YYZZ= -80.6441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.239198667753D+02 E-N=-9.907120744966D+02 KE= 2.330402776372D+02 Symmetry A1 KE= 7.503140289864D+01 Symmetry A2 KE= 3.995588487442D+01 Symmetry B1 KE= 4.148520206842D+01 Symmetry B2 KE= 7.656778779571D+01 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,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.39512659 B2=1.39512659 B3=2.25491507 B4=1.39512659 B5=1.39512659 B6=1.08605947 B7=1.0905262 B8=1.0905262 B9=1.0864838 B10=1.08605947 B11=1.0864838 B12=1.08605947 B13=1.0864838 B14=1.0864838 B15=1.08605947 A1=122.87317447 A2=102.61633561 A3=102.61633561 A4=122.87317447 A5=120.11148417 A6=117.24030244 A7=117.24030244 A8=119.50340079 A9=120.11148417 A10=119.50340079 A11=120.11148417 A12=119.50340079 A13=89.4613725 A14=101.11044602 D1=-65.72289492 D2=0. D3=65.72289492 D4=176.70531688 D5=-95.30597331 D6=-95.30597331 D7=30.91438824 D8=-176.70531688 D9=-30.91438824 D10=-176.70531688 D11=30.91438824 D12=120.17074438 D13=-124.60196731 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|23-Feb-2009|0||# opt rb3ly p/6-31g geom=connectivity||Boat TS Opt||0,1|C,-0.0327211566,0.05073994 94,-0.0034391121|C,-0.0181251318,0.037024925,1.3915437029|C,1.16127495 2,0.0507399495,2.1366648612|C,2.0966658009,-1.9335329942,1.6147962756| C,1.1700801579,-2.4835509505,0.7286261486|C,0.9026696923,-1.9335329943 ,-0.5253076977|H,-0.9751933937,-0.0148240139,-0.5391373773|H,-0.923961 0777,-0.2995760578,1.8969231648|H,0.4272892934,-3.1660244036,1.1430403 139|H,1.6909605001,-1.4099440562,-1.0590672607|H,0.133829631,-2.367428 1521,-1.1578779582|H,0.7640434016,0.556353264,-0.5419263076|H,1.122105 6388,-0.0148240137,3.2200356721|H,2.0379954203,0.5563532641,1.74148965 78|H,2.9649125188,-1.4099440561,1.2243487047|H,2.2311286635,-2.3674281 519,2.6012950911||Version=IA32W-G03RevE.01|State=1-A1|HF=-234.4929146| RMSD=3.722e-009|RMSF=5.058e-006|Thermal=0.|Dipole=0.0212456,0.0131326, -0.0118532|PG=C02V [SGV(C2H2),X(C4H8)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 3 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 10:31:55 2009.