Entering Link 1 = C:\G03W\l1.exe PID= 3968. 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 21-Mar-2011 ****************************************** %chk=Chair_opt1-b.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 C 2 B9 1 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 C 11 B12 10 A11 2 D10 0 H 11 B13 10 A12 2 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.38852 B2 1.38857 B3 1.07228 B4 1.07395 B5 1.07558 B6 1.07227 B7 1.07396 B8 4.13816 B9 3.27792 B10 1.38857 B11 1.07395 B12 1.38852 B13 1.07558 B14 1.07227 B15 1.07396 A1 124.30592 A2 121.42311 A3 121.12892 A4 117.84966 A5 121.42325 A6 121.12948 A7 53.66794 A8 54.58943 A9 55.1729 A10 81.2322 A11 124.30592 A12 117.84442 A13 121.42325 A14 121.12948 D1 179.99305 D2 -0.01314 D3 -180. D4 180. D5 0. D6 40.75715 D7 53.01763 D8 178.75035 D9 40.63249 D10 -50.43781 D11 129.56062 D12 180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0756 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.72 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.4328 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7153 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4275 calculate D2E/DX2 analytically ! ! R8 R(2,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.7339 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.1712 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.5623 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.1197 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R16 R(3,9) 2.5913 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R18 R(3,12) 2.1392 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.5733 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.2025 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.5333 calculate D2E/DX2 analytically ! ! R22 R(7,13) 2.5263 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.5022 calculate D2E/DX2 analytically ! ! R24 R(8,13) 2.1814 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3886 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(11,14) 1.0756 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.3059 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8497 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.8444 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.4232 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1295 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 117.4473 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.4231 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.1289 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.448 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4231 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.448 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1289 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 124.3059 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 117.8444 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8497 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 121.4232 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 121.1295 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4473 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 179.9931 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,5) -0.0131 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,4) -0.0069 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,5) 179.9869 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 179.993 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -0.0085 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -0.0131 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 179.9853 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 0.0016 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -179.9984 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.388515 3 6 0 1.147017 0.000000 -0.782616 4 1 0 1.093088 -0.000111 -1.853539 5 1 0 2.123764 0.000211 -0.336144 6 1 0 -0.951003 0.000000 -0.502461 7 1 0 -0.915011 0.000000 1.947550 8 1 0 0.919314 0.000000 1.943726 9 1 0 2.525215 2.176414 -1.063197 10 6 0 1.607136 2.134107 -0.510815 11 6 0 1.595690 2.160232 0.877465 12 1 0 0.693966 2.070491 -1.072459 13 6 0 0.444205 2.108879 1.651686 14 1 0 2.540996 2.224446 1.386531 15 1 0 0.489212 2.132133 2.722759 16 1 0 -0.527230 2.044209 1.198333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388515 0.000000 3 C 1.388573 2.455495 0.000000 4 H 2.151848 3.421368 1.072281 0.000000 5 H 2.150201 2.735840 1.073951 1.834334 0.000000 6 H 1.075581 2.116648 2.116642 2.450250 3.079262 7 H 2.151789 1.072271 3.421368 4.298923 3.801238 8 H 2.150165 1.073963 2.735834 3.801239 2.578470 9 H 3.499126 4.138162 2.591320 2.722663 2.329299 10 C 2.719969 3.277919 2.200000 2.573333 2.202482 11 C 2.825380 2.733862 2.761119 3.518249 2.533259 12 H 2.432836 3.290124 2.139205 2.248728 2.621553 13 C 2.715282 2.171163 3.296534 4.141919 3.349458 14 H 3.650656 3.377103 3.405369 4.188454 2.844102 15 H 3.492669 2.562329 4.155280 5.084648 4.071086 16 H 2.427501 2.119653 3.302431 4.014797 3.682433 6 7 8 9 10 6 H 0.000000 7 H 2.450275 0.000000 8 H 3.079272 1.834328 0.000000 9 H 4.139481 5.063253 4.044414 0.000000 10 C 3.331450 4.118154 3.324498 1.072281 0.000000 11 C 3.613370 3.480704 2.502199 2.151848 1.388573 12 H 2.705135 3.999524 3.665390 1.834334 1.073951 13 C 3.321795 2.526336 2.181372 3.421368 2.455495 14 H 4.550880 4.148119 2.808644 2.450250 2.116642 15 H 4.125804 2.668105 2.310384 4.298923 3.421368 16 H 2.692782 2.211445 2.612831 3.801239 2.735834 11 12 13 14 15 11 C 0.000000 12 H 2.150201 0.000000 13 C 1.388515 2.735840 0.000000 14 H 1.075581 3.079262 2.116648 0.000000 15 H 2.151789 3.801238 1.072271 2.450275 0.000000 16 H 2.150165 2.578470 1.073963 3.079272 1.834328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372964 -0.106410 -0.266799 2 6 0 0.948106 -1.301004 0.299253 3 6 0 1.161032 1.145239 0.295868 4 1 0 1.510032 2.039398 -0.182113 5 1 0 0.639850 1.253621 1.228602 6 1 0 1.900963 -0.153626 -1.202674 7 1 0 1.137145 -2.243319 -0.176217 8 1 0 0.416437 -1.315149 1.232272 9 1 0 -1.182209 2.244272 0.168252 10 6 0 -0.953251 1.302970 -0.291438 11 6 0 -1.396179 0.104760 0.252845 12 1 0 -0.366883 1.320991 -1.191003 13 6 0 -1.135403 -1.145760 -0.291370 14 1 0 -1.979625 0.148223 1.155384 15 1 0 -1.501001 -2.042815 0.168407 16 1 0 -0.558326 -1.250362 -1.191058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5048940 3.8900379 2.3721260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8766272453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.566963970 A.U. after 13 cycles Convg = 0.7834D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 67.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17220 -11.17174 -11.17049 -11.16923 -11.15956 Alpha occ. eigenvalues -- -11.15880 -1.09859 -1.03243 -0.95771 -0.87273 Alpha occ. eigenvalues -- -0.77225 -0.74676 -0.66042 -0.64222 -0.61519 Alpha occ. eigenvalues -- -0.58555 -0.54249 -0.52273 -0.51442 -0.50214 Alpha occ. eigenvalues -- -0.45780 -0.31154 -0.27168 Alpha virt. eigenvalues -- 0.13290 0.17260 0.27271 0.28383 0.29597 Alpha virt. eigenvalues -- 0.29667 0.32344 0.36186 0.36895 0.37335 Alpha virt. eigenvalues -- 0.38621 0.39356 0.41304 0.53198 0.55090 Alpha virt. eigenvalues -- 0.58497 0.58837 0.86472 0.90871 0.92036 Alpha virt. eigenvalues -- 0.93021 0.99323 1.00729 1.02480 1.06334 Alpha virt. eigenvalues -- 1.06439 1.07190 1.13340 1.17714 1.19265 Alpha virt. eigenvalues -- 1.21867 1.28453 1.30502 1.32489 1.34008 Alpha virt. eigenvalues -- 1.36912 1.37456 1.40947 1.42218 1.43044 Alpha virt. eigenvalues -- 1.48591 1.55408 1.65008 1.65322 1.72311 Alpha virt. eigenvalues -- 1.73338 1.84716 2.02386 2.21903 2.24523 Alpha virt. eigenvalues -- 2.56964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317850 0.436316 0.446181 -0.047169 -0.049134 0.404474 2 C 0.436316 5.389521 -0.092416 0.002319 0.001663 -0.039110 3 C 0.446181 -0.092416 5.373290 0.392363 0.401798 -0.038616 4 H -0.047169 0.002319 0.392363 0.457589 -0.020054 -0.001248 5 H -0.049134 0.001663 0.401798 -0.020054 0.442664 0.001775 6 H 0.404474 -0.039110 -0.038616 -0.001248 0.001775 0.452068 7 H -0.047037 0.392583 0.002318 -0.000044 -0.000002 -0.001226 8 H -0.048866 0.402002 0.001689 -0.000001 0.001264 0.001778 9 H 0.001077 0.000079 -0.003815 -0.000121 -0.001085 -0.000009 10 C -0.043671 -0.013262 0.034165 -0.005101 -0.018209 0.000257 11 C -0.040213 -0.041681 -0.037491 0.000999 -0.008113 0.000153 12 H -0.011829 0.000441 -0.022890 -0.001333 0.001212 0.000474 13 C -0.045081 0.041468 -0.012589 0.000073 0.000430 0.000240 14 H 0.000063 0.000214 0.000214 -0.000008 0.000365 0.000002 15 H 0.001173 -0.004762 0.000073 0.000000 -0.000001 -0.000009 16 H -0.012068 -0.025310 0.000468 -0.000002 0.000043 0.000541 7 8 9 10 11 12 1 C -0.047037 -0.048866 0.001077 -0.043671 -0.040213 -0.011829 2 C 0.392583 0.402002 0.000079 -0.013262 -0.041681 0.000441 3 C 0.002318 0.001689 -0.003815 0.034165 -0.037491 -0.022890 4 H -0.000044 -0.000001 -0.000121 -0.005101 0.000999 -0.001333 5 H -0.000002 0.001264 -0.001085 -0.018209 -0.008113 0.001212 6 H -0.001226 0.001778 -0.000009 0.000257 0.000153 0.000474 7 H 0.457181 -0.019806 0.000000 0.000088 0.001155 -0.000003 8 H -0.019806 0.443089 -0.000001 0.000512 -0.009027 0.000046 9 H 0.000000 -0.000001 0.458028 0.392222 -0.046741 -0.020479 10 C 0.000088 0.000512 0.392222 5.372626 0.445449 0.405179 11 C 0.001155 -0.009027 -0.046741 0.445449 5.300280 -0.049640 12 H -0.000003 0.000046 -0.020479 0.405179 -0.049640 0.448782 13 C -0.006607 -0.020737 0.002311 -0.091734 0.434930 0.001774 14 H -0.000010 0.000420 -0.001302 -0.038390 0.404893 0.001777 15 H -0.000164 -0.001194 -0.000043 0.002303 -0.046623 -0.000001 16 H -0.001606 0.001468 -0.000001 0.001809 -0.049242 0.001261 13 14 15 16 1 C -0.045081 0.000063 0.001173 -0.012068 2 C 0.041468 0.000214 -0.004762 -0.025310 3 C -0.012589 0.000214 0.000073 0.000468 4 H 0.000073 -0.000008 0.000000 -0.000002 5 H 0.000430 0.000365 -0.000001 0.000043 6 H 0.000240 0.000002 -0.000009 0.000541 7 H -0.006607 -0.000010 -0.000164 -0.001606 8 H -0.020737 0.000420 -0.001194 0.001468 9 H 0.002311 -0.001302 -0.000043 -0.000001 10 C -0.091734 -0.038390 0.002303 0.001809 11 C 0.434930 0.404893 -0.046623 -0.049242 12 H 0.001774 0.001777 -0.000001 0.001261 13 C 5.385292 -0.038986 0.392285 0.404930 14 H -0.038986 0.452179 -0.001275 0.001779 15 H 0.392285 -0.001275 0.457098 -0.020271 16 H 0.404930 0.001779 -0.020271 0.448713 Mulliken atomic charges: 1 1 C -0.262066 2 C -0.450063 3 C -0.444741 4 H 0.221738 5 H 0.245383 6 H 0.218458 7 H 0.223181 8 H 0.247365 9 H 0.219879 10 C -0.444242 11 C -0.259088 12 H 0.245229 13 C -0.447998 14 H 0.218065 15 H 0.221411 16 H 0.247489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043609 2 C 0.020484 3 C 0.022381 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.020866 11 C -0.041023 12 H 0.000000 13 C 0.020902 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.090776 2 C -0.067404 3 C -0.058848 4 H 0.043313 5 H 0.050033 6 H 0.025931 7 H 0.043762 8 H 0.052527 9 H 0.041714 10 C -0.066212 11 C -0.083968 12 H 0.053048 13 C -0.064816 14 H 0.025159 15 H 0.040773 16 H 0.055763 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064844 2 C 0.028885 3 C 0.034498 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.028550 11 C -0.058808 12 H 0.000000 13 C 0.031720 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 582.2428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0341 Y= -0.0198 Z= 0.0415 Tot= 0.0573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8554 YY= -35.0745 ZZ= -38.4523 XY= 0.8254 XZ= -4.8222 YZ= 0.3960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3947 YY= 4.3863 ZZ= 1.0084 XY= 0.8254 XZ= -4.8222 YZ= 0.3960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9016 YYY= -0.0180 ZZZ= 0.2989 XYY= 0.0610 XXY= 0.1789 XXZ= 0.3391 XZZ= 0.4384 YZZ= -0.0095 YYZ= 0.0429 XYZ= 0.0448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5186 YYYY= -311.0324 ZZZZ= -87.9330 XXXY= 4.1305 XXXZ= -23.1366 YYYX= 2.7203 YYYZ= 2.2155 ZZZX= -9.7014 ZZZY= 0.8029 XXYY= -117.5893 XXZZ= -79.4622 YYZZ= -71.5681 XXYZ= 0.3398 YYXZ= -9.2124 ZZXY= 0.3758 N-N= 2.298766272453D+02 E-N=-9.978531561706D+02 KE= 2.311832672793D+02 Exact polarizability: 77.333 0.339 77.310 0.900 0.009 47.802 Approx polarizability: 72.823 0.775 78.310 -3.300 0.318 42.477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007044876 -0.047554156 -0.000630078 2 6 0.017204006 0.025611540 -0.007884773 3 6 -0.001776021 0.022947281 0.021485870 4 1 -0.000020232 -0.004968276 0.000309962 5 1 -0.004119794 -0.026594843 -0.003869935 6 1 -0.000631449 0.001764346 -0.000354408 7 1 0.000316079 -0.006699087 -0.000168652 8 1 -0.005539482 -0.028563930 -0.001275551 9 1 -0.000348491 0.004418488 0.000082485 10 6 -0.014577577 -0.022643611 0.011675594 11 6 -0.004389656 0.040605565 -0.006868858 12 1 0.005557303 0.031184540 0.000943138 13 6 -0.002395877 -0.025739887 -0.017976016 14 1 0.000589499 -0.001855096 0.000303704 15 1 -0.000266480 0.005042155 -0.000279023 16 1 0.003353296 0.033044970 0.004506541 ------------------------------------------------------------------- Cartesian Forces: Max 0.047554156 RMS 0.015627756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018536147 RMS 0.007837528 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04779 0.00651 0.01254 0.01559 0.01587 Eigenvalues --- 0.01767 0.02138 0.02238 0.02318 0.02390 Eigenvalues --- 0.02432 0.03051 0.03263 0.03438 0.03793 Eigenvalues --- 0.04480 0.08442 0.08832 0.10701 0.11113 Eigenvalues --- 0.11989 0.12310 0.12478 0.12705 0.15423 Eigenvalues --- 0.15663 0.17471 0.20498 0.28742 0.35885 Eigenvalues --- 0.36670 0.36987 0.38044 0.39095 0.39145 Eigenvalues --- 0.39237 0.39722 0.40280 0.40351 0.46409 Eigenvalues --- 0.48223 0.493581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13459 -0.13026 0.00033 0.16272 -0.00744 R6 R7 R8 R9 R10 1 -0.15050 -0.00502 0.00956 0.00039 -0.15942 R11 R12 R13 R14 R15 1 -0.35026 -0.22095 0.02873 -0.01160 0.00064 R16 R17 R18 R19 R20 1 0.23835 0.36827 -0.03465 0.24760 -0.03486 R21 R22 R23 R24 R25 1 0.03719 -0.21868 -0.00587 0.02474 -0.01070 R26 R27 R28 R29 R30 1 -0.12702 -0.00093 0.13287 -0.00057 0.01023 R31 A1 A2 A3 A4 1 0.00081 0.00528 -0.02554 0.02026 -0.01704 A5 A6 A7 A8 A9 1 -0.01493 0.03197 0.01742 0.00941 -0.02686 A10 A11 A12 A13 A14 1 0.01693 -0.03176 0.01480 -0.00805 0.02647 A15 A16 A17 A18 D1 1 -0.01842 -0.01652 -0.01403 0.03055 0.18630 D2 D3 D4 D5 D6 1 -0.11370 0.18200 -0.11800 0.18374 -0.12832 D7 D8 D9 D10 D11 1 0.18803 -0.12403 0.17956 0.16920 -0.10444 D12 D13 D14 D15 D16 1 -0.11480 0.16439 -0.13116 0.17475 -0.12080 RFO step: Lambda0=1.324993011D-04 Lambda=-4.03571147D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03097691 RMS(Int)= 0.00104421 Iteration 2 RMS(Cart)= 0.00092708 RMS(Int)= 0.00058420 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00058420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 -0.01407 0.00000 -0.00933 -0.00951 2.61440 R2 2.62402 -0.01854 0.00000 -0.00839 -0.00856 2.61546 R3 2.03255 0.00072 0.00000 -0.00021 -0.00021 2.03234 R4 5.14000 -0.00087 0.00000 -0.01703 -0.01725 5.12274 R5 4.59739 0.00511 0.00000 0.06197 0.06269 4.66008 R6 5.13114 -0.00210 0.00000 -0.01452 -0.01468 5.11646 R7 4.58731 0.00514 0.00000 0.06169 0.06237 4.64968 R8 2.02630 -0.00124 0.00000 0.00022 0.00031 2.02660 R9 2.02950 -0.00864 0.00000 -0.00631 -0.00624 2.02325 R10 5.16625 -0.00191 0.00000 -0.01577 -0.01578 5.15047 R11 4.10290 -0.00086 0.00000 -0.03051 -0.03052 4.07238 R12 4.84210 -0.00029 0.00000 -0.01479 -0.01493 4.82717 R13 4.00556 0.01607 0.00000 0.08673 0.08635 4.09191 R14 2.02632 -0.00080 0.00000 0.00082 0.00095 2.02727 R15 2.02947 -0.00837 0.00000 -0.00623 -0.00617 2.02331 R16 4.89688 0.00064 0.00000 -0.02734 -0.02742 4.86947 R17 4.15740 -0.00019 0.00000 -0.04784 -0.04786 4.10953 R18 4.04251 0.01448 0.00000 0.08330 0.08292 4.12543 R19 4.86289 0.00092 0.00000 -0.02544 -0.02569 4.83721 R20 4.16209 0.01228 0.00000 0.07118 0.07092 4.23301 R21 4.78717 0.00106 0.00000 0.03808 0.03865 4.82581 R22 4.77408 0.00170 0.00000 -0.00457 -0.00472 4.76936 R23 4.72847 0.00349 0.00000 0.05106 0.05154 4.78001 R24 4.12220 0.01283 0.00000 0.07126 0.07099 4.19319 R25 2.02632 -0.00052 0.00000 0.00089 0.00094 2.02725 R26 2.62402 -0.01704 0.00000 -0.00805 -0.00837 2.61565 R27 2.02947 -0.00955 0.00000 -0.00696 -0.00685 2.02263 R28 2.62391 -0.01251 0.00000 -0.00857 -0.00883 2.61508 R29 2.03255 0.00055 0.00000 -0.00027 -0.00027 2.03229 R30 2.02630 -0.00002 0.00000 0.00078 0.00086 2.02716 R31 2.02950 -0.00989 0.00000 -0.00716 -0.00704 2.02246 A1 2.16955 -0.01043 0.00000 -0.02173 -0.02257 2.14698 A2 2.05686 0.00523 0.00000 0.01099 0.01097 2.06783 A3 2.05677 0.00519 0.00000 0.01074 0.01071 2.06749 A4 2.11924 0.00045 0.00000 0.00442 0.00350 2.12273 A5 2.11411 -0.00024 0.00000 -0.00743 -0.00875 2.10535 A6 2.04984 -0.00021 0.00000 0.00301 0.00215 2.05199 A7 2.11923 -0.00047 0.00000 0.00355 0.00233 2.12156 A8 2.11410 0.00119 0.00000 -0.00665 -0.00832 2.10578 A9 2.04985 -0.00072 0.00000 0.00310 0.00197 2.05182 A10 2.11923 0.00038 0.00000 0.00409 0.00308 2.12232 A11 2.04985 0.00029 0.00000 0.00418 0.00320 2.05306 A12 2.11410 -0.00066 0.00000 -0.00827 -0.00995 2.10414 A13 2.16955 -0.01073 0.00000 -0.02119 -0.02207 2.14748 A14 2.05677 0.00537 0.00000 0.01056 0.01061 2.06738 A15 2.05686 0.00536 0.00000 0.01064 0.01069 2.06755 A16 2.11924 0.00026 0.00000 0.00399 0.00312 2.12236 A17 2.11411 -0.00071 0.00000 -0.00760 -0.00909 2.10502 A18 2.04984 0.00045 0.00000 0.00361 0.00280 2.05264 D1 3.14159 -0.00003 0.00000 0.00371 0.00395 -3.13764 D2 0.00000 -0.01601 0.00000 -0.08309 -0.08276 -0.08276 D3 0.00000 0.00916 0.00000 0.05005 0.04996 0.04996 D4 3.14159 -0.00683 0.00000 -0.03676 -0.03674 3.10485 D5 3.14147 0.00095 0.00000 -0.00971 -0.01000 3.13147 D6 -0.00023 0.01656 0.00000 0.08915 0.08872 0.08850 D7 -0.00012 -0.00823 0.00000 -0.05604 -0.05600 -0.05612 D8 3.14136 0.00738 0.00000 0.04282 0.04272 -3.09910 D9 3.14147 0.00090 0.00000 -0.01108 -0.01124 3.13023 D10 -0.00015 -0.00766 0.00000 -0.05440 -0.05427 -0.05442 D11 -0.00023 0.01495 0.00000 0.08337 0.08296 0.08273 D12 3.14134 0.00639 0.00000 0.04006 0.03994 -3.10191 D13 3.14159 0.00029 0.00000 0.00716 0.00737 -3.13422 D14 0.00000 -0.01526 0.00000 -0.08050 -0.08012 -0.08012 D15 0.00003 0.00885 0.00000 0.05047 0.05040 0.05043 D16 -3.14157 -0.00671 0.00000 -0.03718 -0.03710 3.10452 Item Value Threshold Converged? Maximum Force 0.018536 0.000450 NO RMS Force 0.007838 0.000300 NO Maximum Displacement 0.096794 0.001800 NO RMS Displacement 0.031153 0.001200 NO Predicted change in Energy=-1.393432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000882 -0.007859 -0.000134 2 6 0 0.011560 0.006213 1.383219 3 6 0 1.152549 0.011903 -0.764841 4 1 0 1.115895 -0.008896 -1.836796 5 1 0 2.116020 -0.042040 -0.300960 6 1 0 -0.950557 0.008072 -0.504608 7 1 0 -0.896185 -0.013259 1.953947 8 1 0 0.936119 -0.042667 1.920910 9 1 0 2.500573 2.185998 -1.074842 10 6 0 1.592162 2.126055 -0.507352 11 6 0 1.597511 2.164028 0.876259 12 1 0 0.668455 2.121712 -1.048046 13 6 0 0.443344 2.102186 1.637241 14 1 0 2.544648 2.204724 1.384043 15 1 0 0.473871 2.140236 2.708857 16 1 0 -0.518725 2.094607 1.168439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383480 0.000000 3 C 1.384041 2.432293 0.000000 4 H 2.149539 3.404156 1.072783 0.000000 5 H 2.138443 2.695838 1.070688 1.833068 0.000000 6 H 1.075468 2.118859 2.119149 2.458707 3.073741 7 H 2.149426 1.072432 3.404373 4.291645 3.762820 8 H 2.137660 1.070659 2.695010 3.762155 2.515725 9 H 3.496467 4.121736 2.576811 2.704712 2.389755 10 C 2.710839 3.250583 2.174672 2.559740 2.240014 11 C 2.835492 2.725512 2.742780 3.509162 2.553710 12 H 2.466010 3.289057 2.183082 2.315561 2.708396 13 C 2.707512 2.155010 3.262246 4.120428 3.339487 14 H 3.645709 3.354100 3.371069 4.161160 2.840935 15 H 3.489747 2.554428 4.130010 5.068918 4.064232 16 H 2.460506 2.165345 3.296723 4.015987 3.696793 6 7 8 9 10 6 H 0.000000 7 H 2.459249 0.000000 8 H 3.073314 1.832838 0.000000 9 H 4.120537 5.054528 4.048332 0.000000 10 C 3.309272 4.102015 3.321175 1.072776 0.000000 11 C 3.612145 3.481452 2.529474 2.150069 1.384143 12 H 2.717352 4.002270 3.683868 1.833441 1.070328 13 C 3.303905 2.523835 2.218939 3.405086 2.433029 14 H 4.539686 4.133228 2.815379 2.459351 2.119150 15 H 4.111141 2.661669 2.366347 4.292551 3.405111 16 H 2.709095 2.280920 2.692717 3.762555 2.695386 11 12 13 14 15 11 C 0.000000 12 H 2.137261 0.000000 13 C 1.383842 2.694777 0.000000 14 H 1.075439 3.072792 2.118986 0.000000 15 H 2.149779 3.761984 1.072726 2.459148 0.000000 16 H 2.137438 2.514545 1.070238 3.072925 1.833089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380932 -0.059776 -0.274917 2 6 0 0.985940 -1.257451 0.293919 3 6 0 1.105905 1.171882 0.293368 4 1 0 1.431545 2.086275 -0.163475 5 1 0 0.636625 1.237491 1.253496 6 1 0 1.888892 -0.085009 -1.222531 7 1 0 1.214294 -2.199868 -0.164137 8 1 0 0.507830 -1.274935 1.251738 9 1 0 -1.252362 2.200634 0.151221 10 6 0 -0.987529 1.258876 -0.289011 11 6 0 -1.400583 0.058586 0.262841 12 1 0 -0.462489 1.276979 -1.221539 13 6 0 -1.087513 -1.172097 -0.287092 14 1 0 -1.957847 0.082260 1.182333 15 1 0 -1.425639 -2.088415 0.156500 16 1 0 -0.563758 -1.235524 -1.218256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592646 3.9028358 2.4004126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6086534742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.580839236 A.U. after 12 cycles Convg = 0.6679D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004707894 -0.041103002 -0.000419113 2 6 0.013139602 0.022949434 -0.004336266 3 6 0.000462035 0.021049040 0.014967196 4 1 0.000322197 -0.003880389 0.000643311 5 1 -0.001960551 -0.023215271 -0.003670606 6 1 -0.000368558 0.001636986 -0.000206146 7 1 0.000513731 -0.005378779 -0.000030739 8 1 -0.004123708 -0.024968965 0.000407383 9 1 -0.000824303 0.003399023 0.000015578 10 6 -0.011144894 -0.021337296 0.006851658 11 6 -0.002964199 0.035706475 -0.004254520 12 1 0.004069208 0.027224672 -0.000906663 13 6 -0.002803368 -0.023036256 -0.012849170 14 1 0.000355052 -0.001732200 0.000185863 15 1 -0.000504642 0.004024305 -0.000599278 16 1 0.001124503 0.028662222 0.004201511 ------------------------------------------------------------------- Cartesian Forces: Max 0.041103002 RMS 0.013389084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013522886 RMS 0.006056732 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04778 0.00721 0.01254 0.01559 0.01588 Eigenvalues --- 0.01736 0.02136 0.02238 0.02321 0.02388 Eigenvalues --- 0.02431 0.03050 0.03263 0.03437 0.03790 Eigenvalues --- 0.04500 0.08502 0.08831 0.10677 0.11094 Eigenvalues --- 0.11985 0.12304 0.12466 0.12696 0.15415 Eigenvalues --- 0.15655 0.17466 0.20505 0.28736 0.35882 Eigenvalues --- 0.36662 0.36990 0.38042 0.39091 0.39142 Eigenvalues --- 0.39207 0.39708 0.40284 0.40329 0.46408 Eigenvalues --- 0.48315 0.493561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13449 -0.13068 0.00033 0.16579 -0.01000 R6 R7 R8 R9 R10 1 -0.15250 -0.00450 0.00950 0.00040 -0.16103 R11 R12 R13 R14 R15 1 -0.34973 -0.22035 0.02752 -0.01169 0.00068 R16 R17 R18 R19 R20 1 0.23762 0.36952 -0.03526 0.24794 -0.03561 R21 R22 R23 R24 R25 1 0.03634 -0.21862 -0.00544 0.02395 -0.01019 R26 R27 R28 R29 R30 1 -0.12667 -0.00106 0.13245 -0.00057 0.00995 R31 A1 A2 A3 A4 1 0.00095 0.00495 -0.02529 0.02053 -0.02369 A5 A6 A7 A8 A9 1 -0.02313 0.02533 0.02603 0.01784 -0.01824 A10 A11 A12 A13 A14 1 0.02355 -0.02464 0.02327 -0.00890 0.02672 A15 A16 A17 A18 D1 1 -0.01819 -0.02288 -0.02249 0.02401 0.18635 D2 D3 D4 D5 D6 1 -0.11162 0.18096 -0.11701 0.18402 -0.12829 D7 D8 D9 D10 D11 1 0.18826 -0.12405 0.17909 0.16862 -0.10362 D12 D13 D14 D15 D16 1 -0.11409 0.16410 -0.12916 0.17353 -0.11974 RFO step: Lambda0=4.365726824D-05 Lambda=-3.33308781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02755127 RMS(Int)= 0.00095605 Iteration 2 RMS(Cart)= 0.00078314 RMS(Int)= 0.00055157 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00055157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 -0.00882 0.00000 -0.00451 -0.00464 2.60976 R2 2.61546 -0.01172 0.00000 -0.00437 -0.00449 2.61097 R3 2.03234 0.00045 0.00000 -0.00030 -0.00030 2.03205 R4 5.12274 -0.00117 0.00000 -0.01976 -0.01997 5.10277 R5 4.66008 0.00619 0.00000 0.06901 0.06960 4.72968 R6 5.11646 -0.00205 0.00000 -0.01939 -0.01959 5.09686 R7 4.64968 0.00619 0.00000 0.06893 0.06951 4.71920 R8 2.02660 -0.00072 0.00000 0.00048 0.00054 2.02714 R9 2.02325 -0.00552 0.00000 -0.00360 -0.00355 2.01971 R10 5.15047 -0.00195 0.00000 -0.02095 -0.02100 5.12947 R11 4.07238 -0.00202 0.00000 -0.03868 -0.03866 4.03372 R12 4.82717 -0.00099 0.00000 -0.02087 -0.02097 4.80620 R13 4.09191 0.01327 0.00000 0.08233 0.08199 4.17390 R14 2.02727 -0.00041 0.00000 0.00082 0.00091 2.02818 R15 2.02331 -0.00531 0.00000 -0.00344 -0.00340 2.01991 R16 4.86947 -0.00053 0.00000 -0.02958 -0.02964 4.83983 R17 4.10953 -0.00175 0.00000 -0.04969 -0.04969 4.05985 R18 4.12543 0.01205 0.00000 0.07826 0.07792 4.20335 R19 4.83721 -0.00031 0.00000 -0.02763 -0.02780 4.80940 R20 4.23301 0.01020 0.00000 0.06593 0.06572 4.29873 R21 4.82581 0.00266 0.00000 0.04562 0.04607 4.87188 R22 4.76936 0.00069 0.00000 -0.01118 -0.01127 4.75808 R23 4.78001 0.00461 0.00000 0.05737 0.05778 4.83779 R24 4.19319 0.01066 0.00000 0.06760 0.06737 4.26056 R25 2.02725 -0.00022 0.00000 0.00080 0.00083 2.02809 R26 2.61565 -0.01077 0.00000 -0.00439 -0.00463 2.61102 R27 2.02263 -0.00607 0.00000 -0.00394 -0.00385 2.01878 R28 2.61508 -0.00783 0.00000 -0.00423 -0.00441 2.61067 R29 2.03229 0.00033 0.00000 -0.00032 -0.00032 2.03196 R30 2.02716 0.00008 0.00000 0.00073 0.00079 2.02795 R31 2.02246 -0.00631 0.00000 -0.00409 -0.00400 2.01846 A1 2.14698 -0.00750 0.00000 -0.01651 -0.01727 2.12971 A2 2.06783 0.00361 0.00000 0.00735 0.00728 2.07511 A3 2.06749 0.00360 0.00000 0.00739 0.00732 2.07480 A4 2.12273 0.00018 0.00000 0.00077 -0.00022 2.12251 A5 2.10535 -0.00082 0.00000 -0.00752 -0.00884 2.09651 A6 2.05199 -0.00034 0.00000 0.00040 -0.00056 2.05143 A7 2.12156 -0.00046 0.00000 0.00005 -0.00108 2.12048 A8 2.10578 0.00009 0.00000 -0.00741 -0.00887 2.09690 A9 2.05182 -0.00073 0.00000 -0.00033 -0.00141 2.05041 A10 2.12232 0.00017 0.00000 0.00062 -0.00035 2.12197 A11 2.05306 0.00003 0.00000 0.00039 -0.00057 2.05249 A12 2.10414 -0.00115 0.00000 -0.00810 -0.00960 2.09455 A13 2.14748 -0.00774 0.00000 -0.01628 -0.01705 2.13043 A14 2.06738 0.00377 0.00000 0.00740 0.00737 2.07475 A15 2.06755 0.00372 0.00000 0.00730 0.00727 2.07482 A16 2.12236 0.00008 0.00000 0.00064 -0.00031 2.12205 A17 2.10502 -0.00120 0.00000 -0.00771 -0.00916 2.09586 A18 2.05264 0.00015 0.00000 0.00060 -0.00031 2.05233 D1 -3.13764 0.00048 0.00000 0.00498 0.00511 -3.13253 D2 -0.08276 -0.01315 0.00000 -0.08349 -0.08315 -0.16591 D3 0.04996 0.00782 0.00000 0.05086 0.05073 0.10069 D4 3.10485 -0.00581 0.00000 -0.03761 -0.03753 3.06732 D5 3.13147 0.00011 0.00000 -0.00773 -0.00789 3.12358 D6 0.08850 0.01352 0.00000 0.08627 0.08587 0.17437 D7 -0.05612 -0.00723 0.00000 -0.05360 -0.05350 -0.10963 D8 -3.09910 0.00618 0.00000 0.04040 0.04026 -3.05884 D9 3.13023 0.00008 0.00000 -0.00855 -0.00864 3.12159 D10 -0.05442 -0.00678 0.00000 -0.05228 -0.05212 -0.10654 D11 0.08273 0.01231 0.00000 0.08213 0.08175 0.16448 D12 -3.10191 0.00544 0.00000 0.03841 0.03827 -3.06365 D13 -3.13422 0.00077 0.00000 0.00752 0.00764 -3.12658 D14 -0.08012 -0.01259 0.00000 -0.08156 -0.08119 -0.16131 D15 0.05043 0.00763 0.00000 0.05125 0.05112 0.10155 D16 3.10452 -0.00572 0.00000 -0.03783 -0.03770 3.06682 Item Value Threshold Converged? Maximum Force 0.013523 0.000450 NO RMS Force 0.006057 0.000300 NO Maximum Displacement 0.092535 0.001800 NO RMS Displacement 0.027626 0.001200 NO Predicted change in Energy=-1.155812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001525 -0.015048 0.001444 2 6 0 0.023160 0.014264 1.381989 3 6 0 1.160028 0.024058 -0.750445 4 1 0 1.134174 -0.015637 -1.822665 5 1 0 2.111846 -0.081996 -0.275764 6 1 0 -0.947004 0.016216 -0.504136 7 1 0 -0.880037 -0.024690 1.959428 8 1 0 0.949382 -0.084280 1.906104 9 1 0 2.480201 2.193248 -1.083817 10 6 0 1.578334 2.117217 -0.507060 11 6 0 1.596021 2.167313 0.873612 12 1 0 0.649317 2.170593 -1.031776 13 6 0 0.439091 2.093744 1.625056 14 1 0 2.544179 2.185361 1.380436 15 1 0 0.460551 2.147074 2.696659 16 1 0 -0.514409 2.143574 1.146270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381025 0.000000 3 C 1.381664 2.416576 0.000000 4 H 2.147154 3.391910 1.073266 0.000000 5 H 2.129503 2.668337 1.068890 1.831160 0.000000 6 H 1.075312 2.121011 2.121394 2.463907 3.068935 7 H 2.147311 1.072715 3.392293 4.285015 3.735068 8 H 2.128604 1.068782 2.667089 3.733977 2.472221 9 H 3.492592 4.106729 2.561129 2.690141 2.442411 10 C 2.700270 3.226373 2.148379 2.545027 2.274791 11 C 2.840034 2.714398 2.724187 3.499783 2.578087 12 H 2.502840 3.296679 2.224318 2.374910 2.790109 13 C 2.697144 2.134553 3.232083 4.101148 3.338424 14 H 3.634351 3.327041 3.335830 4.134292 2.840919 15 H 3.485636 2.543333 4.108405 5.055232 4.065812 16 H 2.497292 2.208734 3.300548 4.024251 3.724589 6 7 8 9 10 6 H 0.000000 7 H 2.464813 0.000000 8 H 3.068491 1.831166 0.000000 9 H 4.101370 5.046959 4.058346 0.000000 10 C 3.285049 4.088388 3.326490 1.073217 0.000000 11 C 3.604495 3.480623 2.560050 2.148017 1.381693 12 H 2.732762 4.013165 3.715594 1.831764 1.068292 13 C 3.281897 2.517870 2.254590 3.393233 2.417508 14 H 4.521633 4.116408 2.823292 2.465096 2.121354 15 H 4.094735 2.656547 2.417204 4.286387 3.393250 16 H 2.727019 2.344415 2.771889 3.734092 2.667164 11 12 13 14 15 11 C 0.000000 12 H 2.127619 0.000000 13 C 1.381509 2.666244 0.000000 14 H 1.075268 3.067489 2.121232 0.000000 15 H 2.147837 3.733284 1.073143 2.464835 0.000000 16 H 2.128102 2.469589 1.068121 3.067823 1.831465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384264 -0.030637 -0.281773 2 6 0 1.003681 -1.229503 0.288408 3 6 0 1.065947 1.186270 0.289898 4 1 0 1.380087 2.112580 -0.151878 5 1 0 0.651934 1.224825 1.274597 6 1 0 1.870346 -0.042545 -1.240876 7 1 0 1.261476 -2.170790 -0.156831 8 1 0 0.581122 -1.246378 1.269966 9 1 0 -1.293403 2.171516 0.141102 10 6 0 -1.003426 1.230465 -0.285667 11 6 0 -1.400679 0.030151 0.271570 12 1 0 -0.539920 1.245304 -1.248054 13 6 0 -1.052634 -1.186540 -0.282592 14 1 0 -1.930218 0.042121 1.207329 15 1 0 -1.376799 -2.114052 0.149002 16 1 0 -0.587542 -1.223821 -1.243416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948070 3.9256715 2.4264328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2077429528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.592251676 A.U. after 12 cycles Convg = 0.7884D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002988939 -0.035097387 -0.000315568 2 6 0.009932473 0.020166730 -0.002230269 3 6 0.001465895 0.018663325 0.010214656 4 1 0.000565015 -0.002909917 0.000806172 5 1 -0.000459241 -0.019625524 -0.003534004 6 1 -0.000205809 0.001464332 -0.000116944 7 1 0.000668063 -0.004172854 0.000112376 8 1 -0.003170956 -0.021219946 0.001590114 9 1 -0.001069204 0.002475707 -0.000072399 10 6 -0.008404840 -0.019439401 0.003795540 11 6 -0.001808752 0.030996711 -0.002319074 12 1 0.003072161 0.023139256 -0.002136865 13 6 -0.002746818 -0.020216756 -0.009143259 14 1 0.000209016 -0.001553821 0.000107118 15 1 -0.000684707 0.003053158 -0.000758194 16 1 -0.000351235 0.024276387 0.004000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.035097387 RMS 0.011368350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010782896 RMS 0.004694992 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04769 0.00863 0.01253 0.01558 0.01604 Eigenvalues --- 0.01718 0.02133 0.02236 0.02333 0.02383 Eigenvalues --- 0.02426 0.03047 0.03274 0.03437 0.03782 Eigenvalues --- 0.04562 0.08595 0.08829 0.10607 0.11040 Eigenvalues --- 0.11973 0.12287 0.12432 0.12675 0.15392 Eigenvalues --- 0.15632 0.17454 0.20510 0.28717 0.35871 Eigenvalues --- 0.36637 0.36989 0.38037 0.39063 0.39100 Eigenvalues --- 0.39160 0.39673 0.40234 0.40312 0.46404 Eigenvalues --- 0.48513 0.493511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13442 -0.13096 0.00033 0.16854 -0.01204 R6 R7 R8 R9 R10 1 -0.15462 -0.00394 0.00931 0.00038 -0.16283 R11 R12 R13 R14 R15 1 -0.34955 -0.21986 0.02669 -0.01170 0.00071 R16 R17 R18 R19 R20 1 0.23693 0.37038 -0.03532 0.24814 -0.03588 R21 R22 R23 R24 R25 1 0.03590 -0.21851 -0.00505 0.02346 -0.00971 R26 R27 R28 R29 R30 1 -0.12629 -0.00120 0.13207 -0.00057 0.00959 R31 A1 A2 A3 A4 1 0.00105 0.00468 -0.02505 0.02078 -0.03057 A5 A6 A7 A8 A9 1 -0.03142 0.01833 0.03434 0.02593 -0.00974 A10 A11 A12 A13 A14 1 0.03001 -0.01758 0.03141 -0.00975 0.02697 A15 A16 A17 A18 D1 1 -0.01796 -0.02946 -0.03101 0.01715 0.18606 D2 D3 D4 D5 D6 1 -0.10980 0.17976 -0.11610 0.18377 -0.12768 D7 D8 D9 D10 D11 1 0.18774 -0.12370 0.17833 0.16751 -0.10231 D12 D13 D14 D15 D16 1 -0.11312 0.16357 -0.12739 0.17223 -0.11873 RFO step: Lambda0=1.497453652D-05 Lambda=-2.62183163D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02400200 RMS(Int)= 0.00084643 Iteration 2 RMS(Cart)= 0.00063405 RMS(Int)= 0.00050766 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00050766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60976 -0.00512 0.00000 -0.00094 -0.00101 2.60875 R2 2.61097 -0.00696 0.00000 -0.00089 -0.00095 2.61001 R3 2.03205 0.00028 0.00000 -0.00025 -0.00025 2.03179 R4 5.10277 -0.00124 0.00000 -0.02018 -0.02040 5.08238 R5 4.72968 0.00659 0.00000 0.07774 0.07820 4.80788 R6 5.09686 -0.00185 0.00000 -0.02021 -0.02044 5.07642 R7 4.71920 0.00658 0.00000 0.07813 0.07859 4.79779 R8 2.02714 -0.00037 0.00000 0.00074 0.00077 2.02791 R9 2.01971 -0.00327 0.00000 -0.00138 -0.00134 2.01836 R10 5.12947 -0.00185 0.00000 -0.02268 -0.02276 5.10671 R11 4.03372 -0.00263 0.00000 -0.04281 -0.04271 3.99101 R12 4.80620 -0.00135 0.00000 -0.02432 -0.02438 4.78183 R13 4.17390 0.01059 0.00000 0.07715 0.07685 4.25075 R14 2.02818 -0.00019 0.00000 0.00084 0.00090 2.02908 R15 2.01991 -0.00308 0.00000 -0.00111 -0.00108 2.01883 R16 4.83983 -0.00117 0.00000 -0.03139 -0.03142 4.80841 R17 4.05985 -0.00257 0.00000 -0.05072 -0.05064 4.00921 R18 4.20335 0.00962 0.00000 0.07188 0.07160 4.27495 R19 4.80940 -0.00094 0.00000 -0.02833 -0.02844 4.78096 R20 4.29873 0.00803 0.00000 0.05802 0.05787 4.35660 R21 4.87188 0.00364 0.00000 0.05469 0.05499 4.92687 R22 4.75808 0.00003 0.00000 -0.01477 -0.01482 4.74326 R23 4.83779 0.00510 0.00000 0.06453 0.06484 4.90264 R24 4.26056 0.00851 0.00000 0.06263 0.06245 4.32301 R25 2.02809 -0.00002 0.00000 0.00089 0.00091 2.02899 R26 2.61102 -0.00629 0.00000 -0.00089 -0.00104 2.60999 R27 2.01878 -0.00359 0.00000 -0.00151 -0.00144 2.01734 R28 2.61067 -0.00448 0.00000 -0.00088 -0.00099 2.60969 R29 2.03196 0.00021 0.00000 -0.00029 -0.00029 2.03167 R30 2.02795 0.00014 0.00000 0.00079 0.00082 2.02876 R31 2.01846 -0.00376 0.00000 -0.00163 -0.00156 2.01690 A1 2.12971 -0.00507 0.00000 -0.01082 -0.01148 2.11823 A2 2.07511 0.00230 0.00000 0.00358 0.00345 2.07857 A3 2.07480 0.00230 0.00000 0.00363 0.00350 2.07831 A4 2.12251 -0.00009 0.00000 -0.00301 -0.00400 2.11851 A5 2.09651 -0.00092 0.00000 -0.00590 -0.00713 2.08939 A6 2.05143 -0.00063 0.00000 -0.00389 -0.00489 2.04654 A7 2.12048 -0.00050 0.00000 -0.00350 -0.00453 2.11594 A8 2.09690 -0.00038 0.00000 -0.00592 -0.00716 2.08974 A9 2.05041 -0.00089 0.00000 -0.00483 -0.00585 2.04456 A10 2.12197 -0.00007 0.00000 -0.00305 -0.00398 2.11799 A11 2.05249 -0.00036 0.00000 -0.00437 -0.00531 2.04718 A12 2.09455 -0.00115 0.00000 -0.00601 -0.00733 2.08722 A13 2.13043 -0.00533 0.00000 -0.01115 -0.01180 2.11863 A14 2.07475 0.00248 0.00000 0.00392 0.00381 2.07856 A15 2.07482 0.00244 0.00000 0.00389 0.00378 2.07860 A16 2.12205 -0.00014 0.00000 -0.00289 -0.00384 2.11821 A17 2.09586 -0.00123 0.00000 -0.00611 -0.00745 2.08842 A18 2.05233 -0.00026 0.00000 -0.00391 -0.00486 2.04748 D1 -3.13253 0.00066 0.00000 0.00410 0.00411 -3.12842 D2 -0.16591 -0.01060 0.00000 -0.08353 -0.08322 -0.24913 D3 0.10069 0.00647 0.00000 0.05017 0.05001 0.15070 D4 3.06732 -0.00479 0.00000 -0.03746 -0.03733 3.02999 D5 3.12358 -0.00024 0.00000 -0.00471 -0.00476 3.11883 D6 0.17437 0.01078 0.00000 0.08392 0.08359 0.25796 D7 -0.10963 -0.00606 0.00000 -0.05078 -0.05065 -0.16028 D8 -3.05884 0.00497 0.00000 0.03785 0.03770 -3.02114 D9 3.12159 -0.00025 0.00000 -0.00493 -0.00494 3.11665 D10 -0.10654 -0.00575 0.00000 -0.05015 -0.04998 -0.15652 D11 0.16448 0.00996 0.00000 0.08211 0.08178 0.24626 D12 -3.06365 0.00446 0.00000 0.03689 0.03674 -3.02691 D13 -3.12658 0.00086 0.00000 0.00514 0.00516 -3.12142 D14 -0.16131 -0.01020 0.00000 -0.08250 -0.08217 -0.24348 D15 0.10155 0.00636 0.00000 0.05035 0.05020 0.15175 D16 3.06682 -0.00470 0.00000 -0.03729 -0.03713 3.02969 Item Value Threshold Converged? Maximum Force 0.010783 0.000450 NO RMS Force 0.004695 0.000300 NO Maximum Displacement 0.088672 0.001800 NO RMS Displacement 0.024019 0.001200 NO Predicted change in Energy=-9.357437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006966 -0.022756 0.004696 2 6 0 0.034205 0.023428 1.384144 3 6 0 1.168883 0.036256 -0.739660 4 1 0 1.146860 -0.020661 -1.811669 5 1 0 2.112167 -0.118535 -0.262628 6 1 0 -0.940625 0.022617 -0.501290 7 1 0 -0.867477 -0.034428 1.963121 8 1 0 0.957466 -0.123565 1.900630 9 1 0 2.464982 2.197781 -1.089555 10 6 0 1.565969 2.107597 -0.509496 11 6 0 1.591384 2.171333 0.869943 12 1 0 0.637638 2.216580 -1.025198 13 6 0 0.432160 2.084608 1.615465 14 1 0 2.539924 2.167708 1.376028 15 1 0 0.450360 2.152551 2.686734 16 1 0 -0.514502 2.190498 1.134069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380490 0.000000 3 C 1.381159 2.407946 0.000000 4 H 2.144421 3.384253 1.073744 0.000000 5 H 2.124266 2.655172 1.068318 1.827819 0.000000 6 H 1.075178 2.122535 2.122977 2.465067 3.065358 7 H 2.144811 1.073122 3.384788 4.278643 3.720123 8 H 2.123247 1.068071 2.653558 3.718550 2.452151 9 H 3.488555 4.093370 2.544502 2.679623 2.484674 10 C 2.689477 3.205610 2.121581 2.529977 2.305415 11 C 2.841313 2.702352 2.707006 3.491916 2.607187 12 H 2.544220 3.313454 2.262204 2.425509 2.865050 13 C 2.686327 2.111952 3.207042 4.085119 3.347162 14 H 3.618642 3.297975 3.301360 4.109866 2.845185 15 H 3.481651 2.530433 4.090863 5.044164 4.076539 16 H 2.538879 2.249402 3.314423 4.040633 3.765871 6 7 8 9 10 6 H 0.000000 7 H 2.466156 0.000000 8 H 3.064855 1.828187 0.000000 9 H 4.083571 5.040523 4.074611 0.000000 10 C 3.260402 4.077226 3.340219 1.073697 0.000000 11 C 3.592816 3.479428 2.594364 2.145578 1.381145 12 H 2.752974 4.032674 3.760191 1.828574 1.067532 13 C 3.258373 2.510027 2.287640 3.385603 2.408633 14 H 4.498885 4.099326 2.833605 2.466905 2.123065 15 H 4.078597 2.653901 2.460858 4.280316 3.385631 16 H 2.748761 2.400462 2.847664 3.717779 2.652647 11 12 13 14 15 11 C 0.000000 12 H 2.122083 0.000000 13 C 1.380987 2.651930 0.000000 14 H 1.075112 3.063816 2.122948 0.000000 15 H 2.145465 3.717205 1.073576 2.466670 0.000000 16 H 2.122471 2.447557 1.067297 3.064080 1.828433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385470 0.011503 -0.286619 2 6 0 -1.010568 1.211930 0.282746 3 6 0 -1.035104 -1.195890 0.285262 4 1 0 -1.345366 -2.128059 -0.148012 5 1 0 -0.676429 -1.221425 1.291246 6 1 0 -1.849297 0.015221 -1.256598 7 1 0 -1.292800 2.150256 -0.154841 8 1 0 -0.643911 1.230504 1.285738 9 1 0 1.318792 -2.150952 0.138560 10 6 0 1.009352 -1.212462 -0.281332 11 6 0 1.399008 -0.011437 0.278371 12 1 0 0.607253 -1.227376 -1.270129 13 6 0 1.025541 1.196114 -0.277926 14 1 0 1.900110 -0.016138 1.229549 15 1 0 1.343810 2.129283 0.146886 16 1 0 0.621288 1.220136 -1.265410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6123123 3.9543580 2.4480882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6431945571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601491236 A.U. after 14 cycles Convg = 0.4148D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001880532 -0.029351100 -0.000249142 2 6 0.007314557 0.017055876 -0.001290828 3 6 0.001530841 0.015831198 0.006921483 4 1 0.000678200 -0.001993402 0.000802640 5 1 0.000401051 -0.015920011 -0.003235007 6 1 -0.000120476 0.001220881 -0.000072331 7 1 0.000715432 -0.003021856 0.000223595 8 1 -0.002430005 -0.017303584 0.002193264 9 1 -0.001123726 0.001613369 -0.000136644 10 6 -0.006133548 -0.016885381 0.002232938 11 6 -0.001065137 0.026272207 -0.001149043 12 1 0.002331764 0.018930818 -0.002693261 13 6 -0.002179349 -0.017080147 -0.006507768 14 1 0.000131956 -0.001293024 0.000062262 15 1 -0.000757412 0.002121605 -0.000762495 16 1 -0.001174678 0.019802553 0.003660336 ------------------------------------------------------------------- Cartesian Forces: Max 0.029351100 RMS 0.009410739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008437127 RMS 0.003632313 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04752 0.00969 0.01253 0.01557 0.01622 Eigenvalues --- 0.01731 0.02127 0.02233 0.02355 0.02373 Eigenvalues --- 0.02418 0.03044 0.03305 0.03436 0.03770 Eigenvalues --- 0.04653 0.08579 0.08818 0.10495 0.10951 Eigenvalues --- 0.11956 0.12261 0.12380 0.12657 0.15353 Eigenvalues --- 0.15594 0.17438 0.20506 0.28687 0.35852 Eigenvalues --- 0.36596 0.36974 0.38029 0.38904 0.39074 Eigenvalues --- 0.39154 0.39626 0.40083 0.40329 0.46398 Eigenvalues --- 0.48602 0.493331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13455 -0.13119 0.00032 0.17086 -0.01299 R6 R7 R8 R9 R10 1 -0.15685 -0.00315 0.00897 0.00037 -0.16481 R11 R12 R13 R14 R15 1 -0.34960 -0.21948 0.02622 -0.01157 0.00073 R16 R17 R18 R19 R20 1 0.23619 0.37064 -0.03478 0.24811 -0.03566 R21 R22 R23 R24 R25 1 0.03634 -0.21830 -0.00465 0.02328 -0.00922 R26 R27 R28 R29 R30 1 -0.12598 -0.00132 0.13193 -0.00057 0.00912 R31 A1 A2 A3 A4 1 0.00115 0.00455 -0.02486 0.02095 -0.03759 A5 A6 A7 A8 A9 1 -0.03942 0.01096 0.04223 0.03357 -0.00144 A10 A11 A12 A13 A14 1 0.03627 -0.01062 0.03914 -0.01053 0.02715 A15 A16 A17 A18 D1 1 -0.01778 -0.03613 -0.03920 0.01000 0.18536 D2 D3 D4 D5 D6 1 -0.10862 0.17842 -0.11555 0.18301 -0.12663 D7 D8 D9 D10 D11 1 0.18641 -0.12323 0.17727 0.16579 -0.10060 D12 D13 D14 D15 D16 1 -0.11208 0.16272 -0.12620 0.17089 -0.11803 RFO step: Lambda0=6.257880797D-06 Lambda=-1.95976339D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02150530 RMS(Int)= 0.00075698 Iteration 2 RMS(Cart)= 0.00053981 RMS(Int)= 0.00046497 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00046497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60875 -0.00286 0.00000 0.00119 0.00115 2.60990 R2 2.61001 -0.00401 0.00000 0.00124 0.00120 2.61122 R3 2.03179 0.00019 0.00000 -0.00015 -0.00015 2.03164 R4 5.08238 -0.00105 0.00000 -0.01736 -0.01758 5.06479 R5 4.80788 0.00622 0.00000 0.08493 0.08532 4.89320 R6 5.07642 -0.00141 0.00000 -0.01673 -0.01697 5.05945 R7 4.79779 0.00624 0.00000 0.08590 0.08629 4.88408 R8 2.02791 -0.00011 0.00000 0.00102 0.00103 2.02894 R9 2.01836 -0.00170 0.00000 0.00047 0.00049 2.01885 R10 5.10671 -0.00151 0.00000 -0.02054 -0.02065 5.08606 R11 3.99101 -0.00268 0.00000 -0.04394 -0.04379 3.94722 R12 4.78183 -0.00143 0.00000 -0.02732 -0.02737 4.75446 R13 4.25075 0.00808 0.00000 0.07097 0.07070 4.32145 R14 2.02908 -0.00006 0.00000 0.00092 0.00096 2.03004 R15 2.01883 -0.00158 0.00000 0.00069 0.00071 2.01954 R16 4.80841 -0.00143 0.00000 -0.03416 -0.03419 4.77422 R17 4.00921 -0.00268 0.00000 -0.05037 -0.05025 3.95896 R18 4.27495 0.00732 0.00000 0.06513 0.06486 4.33980 R19 4.78096 -0.00116 0.00000 -0.02968 -0.02975 4.75122 R20 4.35660 0.00597 0.00000 0.04946 0.04935 4.40595 R21 4.92687 0.00390 0.00000 0.06223 0.06245 4.98932 R22 4.74326 -0.00037 0.00000 -0.01814 -0.01816 4.72510 R23 4.90264 0.00490 0.00000 0.06981 0.07007 4.97270 R24 4.32301 0.00649 0.00000 0.05655 0.05640 4.37941 R25 2.02899 0.00008 0.00000 0.00099 0.00101 2.03000 R26 2.60999 -0.00353 0.00000 0.00128 0.00119 2.61117 R27 2.01734 -0.00189 0.00000 0.00046 0.00053 2.01787 R28 2.60969 -0.00245 0.00000 0.00112 0.00107 2.61075 R29 2.03167 0.00015 0.00000 -0.00020 -0.00020 2.03147 R30 2.02876 0.00018 0.00000 0.00092 0.00094 2.02971 R31 2.01690 -0.00200 0.00000 0.00041 0.00048 2.01738 A1 2.11823 -0.00334 0.00000 -0.00737 -0.00801 2.11023 A2 2.07857 0.00139 0.00000 0.00082 0.00065 2.07921 A3 2.07831 0.00139 0.00000 0.00089 0.00071 2.07901 A4 2.11851 -0.00028 0.00000 -0.00581 -0.00673 2.11178 A5 2.08939 -0.00082 0.00000 -0.00472 -0.00584 2.08355 A6 2.04654 -0.00086 0.00000 -0.00811 -0.00908 2.03747 A7 2.11594 -0.00047 0.00000 -0.00582 -0.00673 2.10922 A8 2.08974 -0.00057 0.00000 -0.00499 -0.00604 2.08370 A9 2.04456 -0.00099 0.00000 -0.00873 -0.00966 2.03490 A10 2.11799 -0.00023 0.00000 -0.00565 -0.00650 2.11149 A11 2.04718 -0.00065 0.00000 -0.00860 -0.00949 2.03770 A12 2.08722 -0.00099 0.00000 -0.00472 -0.00590 2.08132 A13 2.11863 -0.00361 0.00000 -0.00805 -0.00867 2.10995 A14 2.07856 0.00156 0.00000 0.00128 0.00109 2.07965 A15 2.07860 0.00153 0.00000 0.00130 0.00111 2.07971 A16 2.11821 -0.00029 0.00000 -0.00551 -0.00639 2.11182 A17 2.08842 -0.00107 0.00000 -0.00489 -0.00609 2.08233 A18 2.04748 -0.00060 0.00000 -0.00824 -0.00915 2.03832 D1 -3.12842 0.00052 0.00000 0.00032 0.00026 -3.12816 D2 -0.24913 -0.00840 0.00000 -0.08433 -0.08402 -0.33315 D3 0.15070 0.00513 0.00000 0.04814 0.04795 0.19864 D4 3.02999 -0.00379 0.00000 -0.03650 -0.03634 2.99365 D5 3.11883 -0.00018 0.00000 0.00057 0.00059 3.11942 D6 0.25796 0.00844 0.00000 0.08338 0.08308 0.34104 D7 -0.16028 -0.00480 0.00000 -0.04725 -0.04709 -0.20736 D8 -3.02114 0.00382 0.00000 0.03556 0.03540 -2.98574 D9 3.11665 -0.00019 0.00000 0.00078 0.00081 3.11746 D10 -0.15652 -0.00463 0.00000 -0.04749 -0.04731 -0.20382 D11 0.24626 0.00798 0.00000 0.08395 0.08364 0.32990 D12 -3.02691 0.00353 0.00000 0.03569 0.03552 -2.99139 D13 -3.12142 0.00062 0.00000 -0.00015 -0.00018 -3.12160 D14 -0.24348 -0.00814 0.00000 -0.08429 -0.08398 -0.32746 D15 0.15175 0.00507 0.00000 0.04811 0.04794 0.19969 D16 3.02969 -0.00370 0.00000 -0.03602 -0.03586 2.99383 Item Value Threshold Converged? Maximum Force 0.008437 0.000450 NO RMS Force 0.003632 0.000300 NO Maximum Displacement 0.083791 0.001800 NO RMS Displacement 0.021514 0.001200 NO Predicted change in Energy=-7.335560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013971 -0.032455 0.008726 2 6 0 0.044566 0.033187 1.387924 3 6 0 1.177876 0.048218 -0.731665 4 1 0 1.155118 -0.023254 -1.803296 5 1 0 2.115171 -0.151524 -0.258709 6 1 0 -0.932923 0.025533 -0.497101 7 1 0 -0.857623 -0.041632 1.965173 8 1 0 0.961236 -0.159683 1.901589 9 1 0 2.453910 2.198619 -1.092573 10 6 0 1.555017 2.097365 -0.513165 11 6 0 1.584951 2.177605 0.865951 12 1 0 0.632204 2.259556 -1.025349 13 6 0 0.423939 2.075426 1.607769 14 1 0 2.533358 2.153443 1.371502 15 1 0 0.442865 2.155770 2.678666 16 1 0 -0.517275 2.234838 1.129892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381098 0.000000 3 C 1.381797 2.403597 0.000000 4 H 2.141431 3.379408 1.074253 0.000000 5 H 2.121494 2.651966 1.068694 1.823158 0.000000 6 H 1.075097 2.123409 2.123913 2.463421 3.062525 7 H 2.141832 1.073667 3.379980 4.272332 3.714193 8 H 2.120478 1.068332 2.650318 3.712463 2.449187 9 H 3.484803 4.080061 2.526409 2.669963 2.516594 10 C 2.680173 3.186916 2.094990 2.514236 2.331528 11 C 2.843796 2.691425 2.693024 3.486175 2.640234 12 H 2.589371 3.335555 2.296525 2.467765 2.932616 13 C 2.677345 2.088779 3.186055 4.071172 3.362040 14 H 3.603140 3.269533 3.269957 4.088630 2.854005 15 H 3.478629 2.515952 4.075829 5.034227 4.092479 16 H 2.584541 2.286813 3.334703 4.061954 3.814801 6 7 8 9 10 6 H 0.000000 7 H 2.464341 0.000000 8 H 3.062002 1.823795 0.000000 9 H 4.067865 5.033367 4.093247 0.000000 10 C 3.237683 4.066731 3.358256 1.074232 0.000000 11 C 3.581761 3.478429 2.631441 2.142744 1.381773 12 H 2.778404 4.056880 3.811555 1.823964 1.067812 13 C 3.236296 2.500415 2.317484 3.380504 2.403785 14 H 4.476024 4.082837 2.846597 2.465769 2.124210 15 H 4.064013 2.651210 2.496774 4.274153 3.380545 16 H 2.775049 2.448641 2.918088 3.710607 2.648194 11 12 13 14 15 11 C 0.000000 12 H 2.119307 0.000000 13 C 1.381551 2.647751 0.000000 14 H 1.075008 3.061134 2.124043 0.000000 15 H 2.142609 3.710303 1.074074 2.465532 0.000000 16 H 2.119503 2.442740 1.067549 3.061268 1.823957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387345 0.000096 -0.289275 2 6 0 -1.009845 1.201786 0.277176 3 6 0 -1.011763 -1.201808 0.279695 4 1 0 -1.322843 -2.135842 -0.150224 5 1 0 -0.706417 -1.224598 1.303584 6 1 0 -1.829730 -0.000533 -1.269136 7 1 0 -1.311138 2.136470 -0.156816 8 1 0 -0.697645 1.224569 1.298619 9 1 0 1.331070 -2.137191 0.142091 10 6 0 1.008114 -1.201959 -0.276256 11 6 0 1.398291 -0.000138 0.282927 12 1 0 0.666531 -1.220314 -1.287793 13 6 0 1.005097 1.201822 -0.273287 14 1 0 1.871257 -0.000717 1.248299 15 1 0 1.322348 2.136947 0.149238 16 1 0 0.661270 1.222417 -1.283742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6198196 3.9826891 2.4648902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9429210290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.608737042 A.U. after 12 cycles Convg = 0.6402D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142395 -0.023405351 -0.000195361 2 6 0.005038435 0.013487604 -0.000802257 3 6 0.001256878 0.012579264 0.004469313 4 1 0.000666490 -0.001174658 0.000695318 5 1 0.000801358 -0.012164584 -0.002794483 6 1 -0.000087641 0.000916400 -0.000056944 7 1 0.000669449 -0.001965383 0.000279571 8 1 -0.001820453 -0.013272948 0.002325702 9 1 -0.001033024 0.000864201 -0.000161772 10 6 -0.004185720 -0.013651315 0.001303564 11 6 -0.000593305 0.021101498 -0.000479025 12 1 0.001766242 0.014621468 -0.002748390 13 6 -0.001502007 -0.013507547 -0.004386193 14 1 0.000101923 -0.000966348 0.000045520 15 1 -0.000723183 0.001281708 -0.000668179 16 1 -0.001497836 0.015255990 0.003173615 ------------------------------------------------------------------- Cartesian Forces: Max 0.023405351 RMS 0.007382499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006322074 RMS 0.002702767 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04729 0.01037 0.01253 0.01556 0.01629 Eigenvalues --- 0.01739 0.02121 0.02227 0.02361 0.02379 Eigenvalues --- 0.02411 0.03040 0.03336 0.03436 0.03756 Eigenvalues --- 0.04739 0.08526 0.08800 0.10339 0.10828 Eigenvalues --- 0.11934 0.12227 0.12311 0.12639 0.15296 Eigenvalues --- 0.15539 0.17417 0.20500 0.28645 0.35826 Eigenvalues --- 0.36541 0.36953 0.38019 0.38676 0.39053 Eigenvalues --- 0.39152 0.39574 0.39868 0.40327 0.46390 Eigenvalues --- 0.48668 0.493061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13481 -0.13142 0.00032 0.17316 -0.01357 R6 R7 R8 R9 R10 1 -0.15896 -0.00270 0.00848 0.00038 -0.16673 R11 R12 R13 R14 R15 1 -0.34947 -0.21900 0.02552 -0.01133 0.00074 R16 R17 R18 R19 R20 1 0.23557 0.37080 -0.03415 0.24809 -0.03542 R21 R22 R23 R24 R25 1 0.03715 -0.21788 -0.00468 0.02296 -0.00870 R26 R27 R28 R29 R30 1 -0.12574 -0.00144 0.13196 -0.00057 0.00856 R31 A1 A2 A3 A4 1 0.00127 0.00449 -0.02469 0.02106 -0.04443 A5 A6 A7 A8 A9 1 -0.04698 0.00348 0.04966 0.04068 0.00658 A10 A11 A12 A13 A14 1 0.04228 -0.00376 0.04648 -0.01131 0.02729 A15 A16 A17 A18 D1 1 -0.01761 -0.04257 -0.04694 0.00283 0.18419 D2 D3 D4 D5 D6 1 -0.10744 0.17663 -0.11500 0.18193 -0.12564 D7 D8 D9 D10 D11 1 0.18471 -0.12286 0.17602 0.16378 -0.09894 D12 D13 D14 D15 D16 1 -0.11118 0.16147 -0.12503 0.16916 -0.11734 RFO step: Lambda0=2.319282539D-06 Lambda=-1.34209715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.01981076 RMS(Int)= 0.00067249 Iteration 2 RMS(Cart)= 0.00047800 RMS(Int)= 0.00040997 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00040997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60990 -0.00139 0.00000 0.00287 0.00286 2.61275 R2 2.61122 -0.00208 0.00000 0.00276 0.00275 2.61397 R3 2.03164 0.00015 0.00000 0.00002 0.00002 2.03166 R4 5.06479 -0.00072 0.00000 -0.01242 -0.01266 5.05213 R5 4.89320 0.00539 0.00000 0.09193 0.09228 4.98548 R6 5.05945 -0.00089 0.00000 -0.01122 -0.01148 5.04796 R7 4.88408 0.00543 0.00000 0.09347 0.09380 4.97787 R8 2.02894 0.00005 0.00000 0.00120 0.00119 2.03013 R9 2.01885 -0.00067 0.00000 0.00195 0.00197 2.02082 R10 5.08606 -0.00106 0.00000 -0.01650 -0.01663 5.06942 R11 3.94722 -0.00235 0.00000 -0.04328 -0.04309 3.90413 R12 4.75446 -0.00133 0.00000 -0.03046 -0.03048 4.72398 R13 4.32145 0.00576 0.00000 0.06449 0.06423 4.38568 R14 2.03004 0.00002 0.00000 0.00096 0.00098 2.03102 R15 2.01954 -0.00062 0.00000 0.00202 0.00203 2.02157 R16 4.77422 -0.00142 0.00000 -0.03707 -0.03708 4.73714 R17 3.95896 -0.00237 0.00000 -0.04833 -0.04817 3.91079 R18 4.33980 0.00520 0.00000 0.05833 0.05807 4.39787 R19 4.75122 -0.00113 0.00000 -0.03126 -0.03130 4.71992 R20 4.40595 0.00410 0.00000 0.04105 0.04097 4.44692 R21 4.98932 0.00366 0.00000 0.06880 0.06896 5.05827 R22 4.72510 -0.00057 0.00000 -0.02168 -0.02167 4.70343 R23 4.97270 0.00427 0.00000 0.07437 0.07458 5.04728 R24 4.37941 0.00460 0.00000 0.04977 0.04965 4.42906 R25 2.03000 0.00013 0.00000 0.00103 0.00104 2.03104 R26 2.61117 -0.00172 0.00000 0.00286 0.00281 2.61398 R27 2.01787 -0.00078 0.00000 0.00204 0.00210 2.01997 R28 2.61075 -0.00114 0.00000 0.00273 0.00273 2.61348 R29 2.03147 0.00013 0.00000 0.00000 0.00000 2.03147 R30 2.02971 0.00019 0.00000 0.00101 0.00103 2.03073 R31 2.01738 -0.00083 0.00000 0.00206 0.00212 2.01949 A1 2.11023 -0.00203 0.00000 -0.00464 -0.00527 2.10496 A2 2.07921 0.00073 0.00000 -0.00169 -0.00192 2.07730 A3 2.07901 0.00072 0.00000 -0.00161 -0.00184 2.07718 A4 2.11178 -0.00035 0.00000 -0.00793 -0.00872 2.10305 A5 2.08355 -0.00064 0.00000 -0.00350 -0.00446 2.07908 A6 2.03747 -0.00094 0.00000 -0.01186 -0.01274 2.02473 A7 2.10922 -0.00039 0.00000 -0.00751 -0.00826 2.10096 A8 2.08370 -0.00058 0.00000 -0.00373 -0.00457 2.07912 A9 2.03490 -0.00096 0.00000 -0.01194 -0.01274 2.02216 A10 2.11149 -0.00030 0.00000 -0.00766 -0.00839 2.10310 A11 2.03770 -0.00078 0.00000 -0.01224 -0.01302 2.02468 A12 2.08132 -0.00075 0.00000 -0.00328 -0.00428 2.07704 A13 2.10995 -0.00228 0.00000 -0.00536 -0.00597 2.10398 A14 2.07965 0.00087 0.00000 -0.00129 -0.00156 2.07810 A15 2.07971 0.00085 0.00000 -0.00129 -0.00156 2.07815 A16 2.11182 -0.00033 0.00000 -0.00758 -0.00834 2.10349 A17 2.08233 -0.00081 0.00000 -0.00350 -0.00453 2.07780 A18 2.03832 -0.00076 0.00000 -0.01205 -0.01287 2.02546 D1 -3.12816 0.00027 0.00000 -0.00524 -0.00535 -3.13350 D2 -0.33315 -0.00632 0.00000 -0.08495 -0.08467 -0.41782 D3 0.19864 0.00379 0.00000 0.04435 0.04414 0.24279 D4 2.99365 -0.00280 0.00000 -0.03536 -0.03518 2.95847 D5 3.11942 0.00001 0.00000 0.00738 0.00744 3.12686 D6 0.34104 0.00628 0.00000 0.08308 0.08281 0.42385 D7 -0.20736 -0.00351 0.00000 -0.04222 -0.04205 -0.24941 D8 -2.98574 0.00276 0.00000 0.03348 0.03332 -2.95242 D9 3.11746 0.00000 0.00000 0.00794 0.00801 3.12547 D10 -0.20382 -0.00346 0.00000 -0.04315 -0.04296 -0.24678 D11 0.32990 0.00609 0.00000 0.08557 0.08529 0.41518 D12 -2.99139 0.00263 0.00000 0.03447 0.03432 -2.95707 D13 -3.12160 0.00029 0.00000 -0.00693 -0.00700 -3.12860 D14 -0.32746 -0.00619 0.00000 -0.08588 -0.08560 -0.41306 D15 0.19969 0.00375 0.00000 0.04416 0.04397 0.24366 D16 2.99383 -0.00273 0.00000 -0.03479 -0.03463 2.95920 Item Value Threshold Converged? Maximum Force 0.006322 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.078258 0.001800 NO RMS Displacement 0.019835 0.001200 NO Predicted change in Energy=-5.377546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022099 -0.044774 0.013266 2 6 0 0.053950 0.043144 1.392710 3 6 0 1.186479 0.059624 -0.726133 4 1 0 1.159242 -0.022769 -1.797395 5 1 0 2.120507 -0.180646 -0.263245 6 1 0 -0.924382 0.023944 -0.492013 7 1 0 -0.850452 -0.045589 1.965683 8 1 0 0.960752 -0.192078 1.908402 9 1 0 2.446889 2.195208 -1.093040 10 6 0 1.545590 2.087032 -0.517613 11 6 0 1.577079 2.186639 0.861697 12 1 0 0.632880 2.299296 -1.031908 13 6 0 0.415007 2.066546 1.601857 14 1 0 2.524966 2.143320 1.366940 15 1 0 0.438206 2.155863 2.672505 16 1 0 -0.522453 2.276250 1.133621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382610 0.000000 3 C 1.383253 2.402580 0.000000 4 H 2.138240 3.376801 1.074771 0.000000 5 H 2.120905 2.657618 1.069768 1.817298 0.000000 6 H 1.075107 2.123602 2.124104 2.459206 3.060318 7 H 2.138523 1.074297 3.377281 4.266163 3.716580 8 H 2.119979 1.069373 2.656140 3.714969 2.461953 9 H 3.481528 4.066508 2.506785 2.659618 2.537669 10 C 2.673473 3.170459 2.069499 2.497672 2.353210 11 C 2.849035 2.682623 2.682902 3.482361 2.676724 12 H 2.638202 3.362166 2.327252 2.501003 2.992322 13 C 2.671268 2.065977 3.168981 4.058822 3.381894 14 H 3.589503 3.243042 3.242574 4.070646 2.867387 15 H 3.476709 2.499822 4.062619 5.024574 4.111940 16 H 2.634177 2.320803 3.360441 4.087107 3.869473 6 7 8 9 10 6 H 0.000000 7 H 2.459791 0.000000 8 H 3.059802 1.818021 0.000000 9 H 4.054760 5.024879 4.112953 0.000000 10 C 3.218346 4.056582 3.379634 1.074782 0.000000 11 C 3.573106 3.477720 2.670907 2.139542 1.383261 12 H 2.809587 4.084644 3.867799 1.818020 1.068922 13 C 3.217216 2.488950 2.343755 3.377508 2.402247 14 H 4.454824 4.067341 2.862521 2.461765 2.124591 15 H 4.051654 2.647004 2.523834 4.267984 3.377558 16 H 2.806620 2.488141 2.982084 3.712355 2.653146 11 12 13 14 15 11 C 0.000000 12 H 2.118948 0.000000 13 C 1.382993 2.652991 0.000000 14 H 1.075006 3.059214 2.124384 0.000000 15 H 2.139394 3.712297 1.074618 2.461550 0.000000 16 H 2.118964 2.454556 1.068669 3.059228 1.818109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391023 -0.004549 -0.289500 2 6 0 -1.003050 1.198000 0.271716 3 6 0 -0.995443 -1.204567 0.273406 4 1 0 -1.310330 -2.137218 -0.158035 5 1 0 -0.740035 -1.233441 1.311836 6 1 0 -1.813602 -0.006508 -1.278074 7 1 0 -1.317417 2.128937 -0.162616 8 1 0 -0.742563 1.228509 1.308429 9 1 0 1.331211 -2.129649 0.151440 10 6 0 1.001250 -1.197919 -0.270651 11 6 0 1.399483 0.004631 0.284952 12 1 0 0.718232 -1.224320 -1.301087 13 6 0 0.990974 1.204306 -0.268736 14 1 0 1.845280 0.005788 1.263165 15 1 0 1.310308 2.138281 0.156140 16 1 0 0.705773 1.230203 -1.298320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196654 4.0077693 2.4761143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1059434798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614049241 A.U. after 12 cycles Convg = 0.5446D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680949 -0.017117450 -0.000131957 2 6 0.003070199 0.009586639 -0.000505301 3 6 0.000852108 0.008997905 0.002601418 4 1 0.000536315 -0.000509316 0.000509406 5 1 0.000853710 -0.008451197 -0.002164074 6 1 -0.000086751 0.000568541 -0.000059494 7 1 0.000519257 -0.001062525 0.000269322 8 1 -0.001255564 -0.009228396 0.002044907 9 1 -0.000806311 0.000287676 -0.000141156 10 6 -0.002518355 -0.009860055 0.000702157 11 6 -0.000337111 0.015413287 -0.000165688 12 1 0.001257607 0.010285953 -0.002369131 13 6 -0.000858057 -0.009616074 -0.002624730 14 1 0.000101808 -0.000596161 0.000046865 15 1 -0.000576994 0.000596376 -0.000498239 16 1 -0.001432810 0.010704798 0.002485693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017117450 RMS 0.005271059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004346862 RMS 0.001854417 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04702 0.01078 0.01253 0.01554 0.01628 Eigenvalues --- 0.01740 0.02113 0.02220 0.02346 0.02386 Eigenvalues --- 0.02424 0.03034 0.03359 0.03434 0.03739 Eigenvalues --- 0.04807 0.08441 0.08778 0.10139 0.10667 Eigenvalues --- 0.11907 0.12186 0.12233 0.12617 0.15217 Eigenvalues --- 0.15466 0.17392 0.20491 0.28592 0.35794 Eigenvalues --- 0.36475 0.36929 0.38007 0.38411 0.39029 Eigenvalues --- 0.39150 0.39524 0.39606 0.40304 0.46378 Eigenvalues --- 0.48715 0.492661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13519 -0.13170 0.00031 0.17540 -0.01388 R6 R7 R8 R9 R10 1 -0.16096 -0.00260 0.00788 0.00040 -0.16856 R11 R12 R13 R14 R15 1 -0.34913 -0.21845 0.02459 -0.01101 0.00074 R16 R17 R18 R19 R20 1 0.23506 0.37090 -0.03348 0.24806 -0.03518 R21 R22 R23 R24 R25 1 0.03824 -0.21731 -0.00516 0.02254 -0.00814 R26 R27 R28 R29 R30 1 -0.12560 -0.00156 0.13214 -0.00057 0.00792 R31 A1 A2 A3 A4 1 0.00143 0.00449 -0.02449 0.02112 -0.05085 A5 A6 A7 A8 A9 1 -0.05393 -0.00387 0.05647 0.04710 0.01416 A10 A11 A12 A13 A14 1 0.04789 0.00283 0.05324 -0.01210 0.02736 A15 A16 A17 A18 D1 1 -0.01745 -0.04858 -0.05409 -0.00417 0.18263 D2 D3 D4 D5 D6 1 -0.10624 0.17442 -0.11444 0.18062 -0.12479 D7 D8 D9 D10 D11 1 0.18278 -0.12264 0.17462 0.16159 -0.09744 D12 D13 D14 D15 D16 1 -0.11047 0.15990 -0.12389 0.16709 -0.11670 RFO step: Lambda0=6.636686382D-07 Lambda=-7.83233590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.01919713 RMS(Int)= 0.00060162 Iteration 2 RMS(Cart)= 0.00045928 RMS(Int)= 0.00034693 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00034693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61275 -0.00048 0.00000 0.00425 0.00427 2.61702 R2 2.61397 -0.00088 0.00000 0.00385 0.00387 2.61784 R3 2.03166 0.00014 0.00000 0.00026 0.00026 2.03192 R4 5.05213 -0.00035 0.00000 -0.00557 -0.00583 5.04631 R5 4.98548 0.00417 0.00000 0.09876 0.09905 5.08453 R6 5.04796 -0.00039 0.00000 -0.00413 -0.00441 5.04355 R7 4.97787 0.00423 0.00000 0.10092 0.10120 5.07907 R8 2.03013 0.00013 0.00000 0.00128 0.00125 2.03137 R9 2.02082 -0.00005 0.00000 0.00310 0.00311 2.02393 R10 5.06942 -0.00059 0.00000 -0.01094 -0.01111 5.05831 R11 3.90413 -0.00178 0.00000 -0.04091 -0.04068 3.86345 R12 4.72398 -0.00108 0.00000 -0.03334 -0.03334 4.69064 R13 4.38568 0.00369 0.00000 0.05801 0.05778 4.44346 R14 2.03102 0.00006 0.00000 0.00095 0.00095 2.03197 R15 2.02157 -0.00007 0.00000 0.00295 0.00295 2.02452 R16 4.73714 -0.00119 0.00000 -0.03939 -0.03939 4.69774 R17 3.91079 -0.00179 0.00000 -0.04442 -0.04423 3.86655 R18 4.39787 0.00332 0.00000 0.05211 0.05186 4.44973 R19 4.71992 -0.00094 0.00000 -0.03265 -0.03266 4.68726 R20 4.44692 0.00250 0.00000 0.03353 0.03349 4.48041 R21 5.05827 0.00300 0.00000 0.07381 0.07390 5.13217 R22 4.70343 -0.00058 0.00000 -0.02490 -0.02485 4.67859 R23 5.04728 0.00331 0.00000 0.07811 0.07828 5.12556 R24 4.42906 0.00290 0.00000 0.04238 0.04228 4.47133 R25 2.03104 0.00013 0.00000 0.00099 0.00099 2.03203 R26 2.61398 -0.00061 0.00000 0.00397 0.00396 2.61795 R27 2.01997 -0.00012 0.00000 0.00327 0.00333 2.02330 R28 2.61348 -0.00034 0.00000 0.00406 0.00410 2.61758 R29 2.03147 0.00014 0.00000 0.00028 0.00028 2.03175 R30 2.03073 0.00017 0.00000 0.00105 0.00105 2.03178 R31 2.01949 -0.00012 0.00000 0.00337 0.00343 2.02292 A1 2.10496 -0.00106 0.00000 -0.00241 -0.00304 2.10192 A2 2.07730 0.00028 0.00000 -0.00399 -0.00424 2.07306 A3 2.07718 0.00027 0.00000 -0.00388 -0.00414 2.07304 A4 2.10305 -0.00031 0.00000 -0.00935 -0.00998 2.09307 A5 2.07908 -0.00043 0.00000 -0.00227 -0.00306 2.07602 A6 2.02473 -0.00083 0.00000 -0.01459 -0.01533 2.00940 A7 2.10096 -0.00027 0.00000 -0.00862 -0.00919 2.09176 A8 2.07912 -0.00048 0.00000 -0.00235 -0.00299 2.07614 A9 2.02216 -0.00077 0.00000 -0.01403 -0.01468 2.00748 A10 2.10310 -0.00027 0.00000 -0.00909 -0.00965 2.09345 A11 2.02468 -0.00072 0.00000 -0.01475 -0.01540 2.00928 A12 2.07704 -0.00050 0.00000 -0.00175 -0.00256 2.07448 A13 2.10398 -0.00126 0.00000 -0.00283 -0.00342 2.10056 A14 2.07810 0.00038 0.00000 -0.00383 -0.00414 2.07396 A15 2.07815 0.00037 0.00000 -0.00388 -0.00419 2.07396 A16 2.10349 -0.00029 0.00000 -0.00914 -0.00975 2.09373 A17 2.07780 -0.00055 0.00000 -0.00204 -0.00288 2.07493 A18 2.02546 -0.00072 0.00000 -0.01481 -0.01550 2.00996 D1 -3.13350 0.00002 0.00000 -0.01217 -0.01232 3.13736 D2 -0.41782 -0.00435 0.00000 -0.08511 -0.08487 -0.50269 D3 0.24279 0.00248 0.00000 0.03837 0.03815 0.28094 D4 2.95847 -0.00188 0.00000 -0.03457 -0.03440 2.92407 D5 3.12686 0.00020 0.00000 0.01515 0.01524 -3.14108 D6 0.42385 0.00428 0.00000 0.08270 0.08250 0.50635 D7 -0.24941 -0.00227 0.00000 -0.03540 -0.03524 -0.28465 D8 -2.95242 0.00181 0.00000 0.03215 0.03201 -2.92040 D9 3.12547 0.00019 0.00000 0.01596 0.01605 3.14152 D10 -0.24678 -0.00228 0.00000 -0.03666 -0.03649 -0.28327 D11 0.41518 0.00425 0.00000 0.08630 0.08607 0.50125 D12 -2.95707 0.00178 0.00000 0.03368 0.03354 -2.92353 D13 -3.12860 -0.00001 0.00000 -0.01452 -0.01461 3.13998 D14 -0.41306 -0.00430 0.00000 -0.08682 -0.08658 -0.49965 D15 0.24366 0.00246 0.00000 0.03810 0.03792 0.28158 D16 2.95920 -0.00183 0.00000 -0.03420 -0.03406 2.92514 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.072359 0.001800 NO RMS Displacement 0.019255 0.001200 NO Predicted change in Energy=-3.482502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031059 -0.060103 0.018102 2 6 0 0.061876 0.052881 1.398009 3 6 0 1.194356 0.070165 -0.722728 4 1 0 1.159573 -0.018802 -1.793750 5 1 0 2.127844 -0.205681 -0.275226 6 1 0 -0.915303 0.016636 -0.486537 7 1 0 -0.846335 -0.045746 1.964541 8 1 0 0.955905 -0.220313 1.920657 9 1 0 2.443807 2.187480 -1.091165 10 6 0 1.537770 2.077282 -0.522632 11 6 0 1.568042 2.198532 0.857077 12 1 0 0.639343 2.335778 -1.044525 13 6 0 0.405965 2.058248 1.597732 14 1 0 2.515235 2.138005 1.362170 15 1 0 0.436945 2.152109 2.668354 16 1 0 -0.529724 2.314541 1.145253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384868 0.000000 3 C 1.385301 2.404233 0.000000 4 H 2.134961 3.376004 1.075273 0.000000 5 H 2.122202 2.671103 1.071330 1.810632 0.000000 6 H 1.075244 2.123136 2.123514 2.452585 3.058565 7 H 2.135100 1.074957 3.376280 4.260181 3.726643 8 H 2.121491 1.071020 2.669966 3.725440 2.489087 9 H 3.479002 4.052912 2.485940 2.647746 2.548100 10 C 2.670390 3.156790 2.046091 2.480391 2.370932 11 C 2.857907 2.676745 2.676821 3.479985 2.715829 12 H 2.690618 3.392795 2.354696 2.525079 3.044087 13 C 2.668932 2.044452 3.155720 4.047742 3.405615 14 H 3.579012 3.219937 3.219857 4.055794 2.885135 15 H 3.475984 2.482179 4.050629 5.014520 4.133156 16 H 2.687728 2.351378 3.391022 4.115332 3.928352 6 7 8 9 10 6 H 0.000000 7 H 2.452842 0.000000 8 H 3.058128 1.811206 0.000000 9 H 4.044967 5.014944 4.133085 0.000000 10 C 3.203924 4.046879 3.403993 1.075304 0.000000 11 C 3.568329 3.477424 2.712329 2.136055 1.385357 12 H 2.847225 4.115017 3.927609 1.811148 1.070683 13 C 3.202828 2.475801 2.366127 3.376340 2.403599 14 H 4.436949 4.053611 2.881854 2.454873 2.124054 15 H 4.042543 2.640592 2.541016 4.261775 3.376359 16 H 2.844605 2.518418 3.038722 3.722848 2.666957 11 12 13 14 15 11 C 0.000000 12 H 2.120709 0.000000 13 C 1.385162 2.667023 0.000000 14 H 1.075154 3.057820 2.123881 0.000000 15 H 2.135945 3.722924 1.075174 2.454711 0.000000 16 H 2.120643 2.482397 1.070484 3.057776 1.811261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397207 0.004226 -0.287097 2 6 0 0.992358 -1.199030 0.266196 3 6 0 0.984851 1.205191 0.266713 4 1 0 1.304441 2.133996 -0.170777 5 1 0 0.774959 1.247299 1.316437 6 1 0 1.802746 0.005622 -1.282931 7 1 0 1.314037 -2.126174 -0.172505 8 1 0 0.779543 -1.241784 1.314988 9 1 0 -1.321767 2.126766 0.166181 10 6 0 -0.990977 1.198824 -0.264841 11 6 0 -1.402986 -0.004475 0.284281 12 1 0 -0.763431 1.238780 -1.310301 13 6 0 -0.982085 -1.204758 -0.264204 14 1 0 -1.823484 -0.005809 1.273794 15 1 0 -1.304502 -2.134974 0.167937 16 1 0 -0.752749 -1.243594 -1.309113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133831 4.0271284 2.4811275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1270339352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.617488588 A.U. after 12 cycles Convg = 0.8576D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403663 -0.010436760 -0.000055273 2 6 0.001438966 0.005551224 -0.000238626 3 6 0.000454112 0.005225030 0.001151472 4 1 0.000312494 -0.000064473 0.000275501 5 1 0.000654309 -0.004866975 -0.001343995 6 1 -0.000095148 0.000222018 -0.000065869 7 1 0.000277001 -0.000383514 0.000193424 8 1 -0.000696515 -0.005292647 0.001414183 9 1 -0.000472367 -0.000054118 -0.000077759 10 6 -0.001138938 -0.005739017 0.000253203 11 6 -0.000222352 0.009269472 -0.000069875 12 1 0.000735352 0.006014930 -0.001627931 13 6 -0.000357556 -0.005586497 -0.001168853 14 1 0.000109551 -0.000229800 0.000053131 15 1 -0.000336852 0.000129846 -0.000278240 16 1 -0.001065719 0.006241280 0.001585509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010436760 RMS 0.003106607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002733113 RMS 0.001064688 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04672 0.01104 0.01252 0.01553 0.01622 Eigenvalues --- 0.01735 0.02104 0.02210 0.02330 0.02377 Eigenvalues --- 0.02455 0.03026 0.03366 0.03430 0.03723 Eigenvalues --- 0.04849 0.08333 0.08753 0.09898 0.10469 Eigenvalues --- 0.11874 0.12130 0.12161 0.12592 0.15118 Eigenvalues --- 0.15377 0.17360 0.20477 0.28528 0.35758 Eigenvalues --- 0.36403 0.36905 0.37996 0.38132 0.39004 Eigenvalues --- 0.39149 0.39317 0.39481 0.40257 0.46361 Eigenvalues --- 0.48740 0.492111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13563 -0.13201 0.00031 0.17751 -0.01381 R6 R7 R8 R9 R10 1 -0.16284 -0.00268 0.00719 0.00043 -0.17028 R11 R12 R13 R14 R15 1 -0.34871 -0.21791 0.02355 -0.01063 0.00071 R16 R17 R18 R19 R20 1 0.23458 0.37085 -0.03269 0.24796 -0.03488 R21 R22 R23 R24 R25 1 0.03962 -0.21668 -0.00591 0.02216 -0.00758 R26 R27 R28 R29 R30 1 -0.12556 -0.00169 0.13243 -0.00057 0.00725 R31 A1 A2 A3 A4 1 0.00163 0.00449 -0.02426 0.02114 -0.05666 A5 A6 A7 A8 A9 1 -0.06011 -0.01083 0.06252 0.05269 0.02110 A10 A11 A12 A13 A14 1 0.05293 0.00895 0.05926 -0.01289 0.02737 A15 A16 A17 A18 D1 1 -0.01729 -0.05403 -0.06055 -0.01077 0.18081 D2 D3 D4 D5 D6 1 -0.10517 0.17203 -0.11395 0.17919 -0.12399 D7 D8 D9 D10 D11 1 0.18066 -0.12252 0.17315 0.15926 -0.09604 D12 D13 D14 D15 D16 1 -0.10992 0.15815 -0.12294 0.16488 -0.11621 RFO step: Lambda0=1.465620294D-07 Lambda=-3.20461070D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.01994520 RMS(Int)= 0.00054917 Iteration 2 RMS(Cart)= 0.00048128 RMS(Int)= 0.00028070 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00028070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61702 0.00002 0.00000 0.00542 0.00548 2.62250 R2 2.61784 -0.00018 0.00000 0.00476 0.00481 2.62265 R3 2.03192 0.00013 0.00000 0.00057 0.00057 2.03249 R4 5.04631 -0.00006 0.00000 0.00303 0.00277 5.04907 R5 5.08453 0.00268 0.00000 0.10585 0.10607 5.19060 R6 5.04355 -0.00003 0.00000 0.00456 0.00425 5.04780 R7 5.07907 0.00273 0.00000 0.10898 0.10918 5.18825 R8 2.03137 0.00015 0.00000 0.00126 0.00121 2.03258 R9 2.02393 0.00024 0.00000 0.00391 0.00393 2.02786 R10 5.05831 -0.00021 0.00000 -0.00405 -0.00426 5.05406 R11 3.86345 -0.00109 0.00000 -0.03616 -0.03589 3.82756 R12 4.69064 -0.00069 0.00000 -0.03447 -0.03444 4.65620 R13 4.44346 0.00191 0.00000 0.05228 0.05208 4.49554 R14 2.03197 0.00007 0.00000 0.00088 0.00086 2.03283 R15 2.02452 0.00017 0.00000 0.00355 0.00355 2.02807 R16 4.69774 -0.00077 0.00000 -0.03954 -0.03951 4.65824 R17 3.86655 -0.00107 0.00000 -0.03814 -0.03793 3.82863 R18 4.44973 0.00172 0.00000 0.04754 0.04732 4.49705 R19 4.68726 -0.00060 0.00000 -0.03242 -0.03239 4.65487 R20 4.48041 0.00122 0.00000 0.02773 0.02772 4.50814 R21 5.13217 0.00199 0.00000 0.07706 0.07707 5.20925 R22 4.67859 -0.00043 0.00000 -0.02631 -0.02621 4.65238 R23 5.12556 0.00211 0.00000 0.08127 0.08138 5.20694 R24 4.47133 0.00146 0.00000 0.03492 0.03484 4.50617 R25 2.03203 0.00009 0.00000 0.00088 0.00086 2.03289 R26 2.61795 -0.00001 0.00000 0.00482 0.00486 2.62281 R27 2.02330 0.00019 0.00000 0.00418 0.00424 2.02754 R28 2.61758 0.00007 0.00000 0.00516 0.00526 2.62283 R29 2.03175 0.00013 0.00000 0.00066 0.00066 2.03241 R30 2.03178 0.00013 0.00000 0.00102 0.00100 2.03279 R31 2.02292 0.00022 0.00000 0.00440 0.00445 2.02737 A1 2.10192 -0.00036 0.00000 -0.00012 -0.00071 2.10121 A2 2.07306 0.00001 0.00000 -0.00610 -0.00634 2.06671 A3 2.07304 -0.00001 0.00000 -0.00601 -0.00626 2.06678 A4 2.09307 -0.00019 0.00000 -0.01027 -0.01072 2.08235 A5 2.07602 -0.00025 0.00000 -0.00095 -0.00154 2.07449 A6 2.00940 -0.00054 0.00000 -0.01586 -0.01645 1.99294 A7 2.09176 -0.00013 0.00000 -0.00939 -0.00981 2.08195 A8 2.07614 -0.00034 0.00000 -0.00090 -0.00135 2.07479 A9 2.00748 -0.00045 0.00000 -0.01474 -0.01524 1.99224 A10 2.09345 -0.00019 0.00000 -0.01023 -0.01063 2.08282 A11 2.00928 -0.00047 0.00000 -0.01579 -0.01628 1.99300 A12 2.07448 -0.00028 0.00000 -0.00002 -0.00063 2.07385 A13 2.10056 -0.00048 0.00000 0.00020 -0.00033 2.10023 A14 2.07396 0.00006 0.00000 -0.00638 -0.00669 2.06726 A15 2.07396 0.00006 0.00000 -0.00644 -0.00676 2.06720 A16 2.09373 -0.00019 0.00000 -0.01044 -0.01089 2.08284 A17 2.07493 -0.00031 0.00000 -0.00039 -0.00104 2.07388 A18 2.00996 -0.00048 0.00000 -0.01615 -0.01670 1.99326 D1 3.13736 -0.00014 0.00000 -0.01986 -0.02005 3.11731 D2 -0.50269 -0.00247 0.00000 -0.08433 -0.08416 -0.58685 D3 0.28094 0.00128 0.00000 0.02953 0.02932 0.31026 D4 2.92407 -0.00105 0.00000 -0.03494 -0.03478 2.88928 D5 -3.14108 0.00028 0.00000 0.02294 0.02307 -3.11801 D6 0.50635 0.00241 0.00000 0.08168 0.08156 0.58791 D7 -0.28465 -0.00114 0.00000 -0.02645 -0.02631 -0.31097 D8 -2.92040 0.00099 0.00000 0.03228 0.03217 -2.88824 D9 3.14152 0.00027 0.00000 0.02374 0.02385 -3.11782 D10 -0.28327 -0.00118 0.00000 -0.02762 -0.02747 -0.31074 D11 0.50125 0.00246 0.00000 0.08544 0.08528 0.58654 D12 -2.92353 0.00101 0.00000 0.03408 0.03397 -2.88956 D13 3.13998 -0.00017 0.00000 -0.02211 -0.02223 3.11775 D14 -0.49965 -0.00247 0.00000 -0.08644 -0.08628 -0.58592 D15 0.28158 0.00127 0.00000 0.02924 0.02908 0.31066 D16 2.92514 -0.00102 0.00000 -0.03509 -0.03497 2.89017 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.066675 0.001800 NO RMS Displacement 0.020051 0.001200 NO Predicted change in Energy=-1.670057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040807 -0.078581 0.023120 2 6 0 0.067557 0.061814 1.403509 3 6 0 1.201418 0.079394 -0.721291 4 1 0 1.156208 -0.011725 -1.792199 5 1 0 2.137035 -0.226563 -0.293758 6 1 0 -0.905724 0.001958 -0.481251 7 1 0 -0.846321 -0.042047 1.961133 8 1 0 0.946129 -0.244178 1.938315 9 1 0 2.444735 2.176259 -1.086951 10 6 0 1.531646 2.068990 -0.528365 11 6 0 1.557927 2.212943 0.851828 12 1 0 0.651270 2.369299 -1.063085 13 6 0 0.397420 2.050965 1.595721 14 1 0 2.504606 2.138326 1.356741 15 1 0 0.440422 2.144333 2.666502 16 1 0 -0.538776 2.349824 1.165365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387768 0.000000 3 C 1.387848 2.408469 0.000000 4 H 2.131660 3.376850 1.075728 0.000000 5 H 2.125202 2.691953 1.073207 1.803747 0.000000 6 H 1.075545 2.122069 2.122184 2.443427 3.057083 7 H 2.131718 1.075595 3.376889 4.254238 3.744194 8 H 2.124854 1.073098 2.691352 3.743648 2.529963 9 H 3.477849 4.040328 2.465033 2.635327 2.548998 10 C 2.671854 3.147134 2.026021 2.463251 2.385603 11 C 2.870452 2.674492 2.674664 3.478707 2.756614 12 H 2.746748 3.427724 2.379737 2.540835 3.088342 13 C 2.671182 2.025457 3.146752 4.038372 3.432713 14 H 3.572608 3.202077 3.202454 4.044343 2.907224 15 H 3.476853 2.463954 4.039830 5.004093 4.154850 16 H 2.745504 2.378937 3.426747 4.146935 3.990836 6 7 8 9 10 6 H 0.000000 7 H 2.443502 0.000000 8 H 3.056836 1.803955 0.000000 9 H 4.039807 5.004273 4.154103 0.000000 10 C 3.196188 4.038416 3.431922 1.075758 0.000000 11 C 3.568631 3.477922 2.755393 2.132285 1.387929 12 H 2.892588 4.147681 3.990690 1.803982 1.072927 13 C 3.195376 2.461933 2.384562 3.376970 2.408015 14 H 4.424097 4.043270 2.905754 2.444719 2.122518 15 H 4.038592 2.633156 2.547741 4.255197 3.376925 16 H 2.891102 2.539464 3.087272 3.742244 2.689654 11 12 13 14 15 11 C 0.000000 12 H 2.124468 0.000000 13 C 1.387944 2.689800 0.000000 14 H 1.075503 3.056757 2.122494 0.000000 15 H 2.132267 3.742310 1.075704 2.444661 0.000000 16 H 2.124431 2.526376 1.072840 3.056720 1.804014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406130 0.001841 -0.281906 2 6 0 0.981051 -1.202871 0.260199 3 6 0 0.977814 1.205596 0.259981 4 1 0 1.300859 2.128818 -0.187785 5 1 0 0.808181 1.266523 1.317943 6 1 0 1.799048 0.002224 -1.283112 7 1 0 1.305778 -2.125417 -0.187423 8 1 0 0.810737 -1.263439 1.317962 9 1 0 -1.307841 2.125747 0.185877 10 6 0 -0.980546 1.202702 -0.259233 11 6 0 -1.408610 -0.002037 0.280872 12 1 0 -0.804443 1.262311 -1.315929 13 6 0 -0.976619 -1.205310 -0.259413 14 1 0 -1.807033 -0.002791 1.279854 15 1 0 -1.300825 -2.129444 0.185564 16 1 0 -0.799781 -1.264061 -1.315947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009447 4.0383110 2.4789683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9839841083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619135386 A.U. after 11 cycles Convg = 0.9095D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209489 -0.003458176 0.000016433 2 6 0.000227295 0.001617508 -0.000005698 3 6 0.000087826 0.001467450 0.000095255 4 1 0.000046749 0.000111757 0.000021378 5 1 0.000278350 -0.001483837 -0.000371854 6 1 -0.000080323 -0.000044425 -0.000054913 7 1 -0.000014610 0.000017181 0.000072684 8 1 -0.000138520 -0.001589857 0.000505249 9 1 -0.000080984 -0.000130520 -0.000000190 10 6 -0.000098319 -0.001611176 -0.000014350 11 6 -0.000164989 0.002915253 -0.000066497 12 1 0.000164220 0.001892711 -0.000598391 13 6 -0.000010604 -0.001635482 -0.000100774 14 1 0.000089382 0.000052180 0.000045164 15 1 -0.000051138 -0.000078854 -0.000034327 16 1 -0.000463825 0.001958289 0.000490832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458176 RMS 0.000959809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000977723 RMS 0.000332134 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04641 0.01117 0.01252 0.01551 0.01612 Eigenvalues --- 0.01726 0.02096 0.02199 0.02313 0.02365 Eigenvalues --- 0.02488 0.03018 0.03359 0.03424 0.03707 Eigenvalues --- 0.04869 0.08203 0.08725 0.09629 0.10237 Eigenvalues --- 0.11838 0.12055 0.12111 0.12568 0.15007 Eigenvalues --- 0.15278 0.17323 0.20450 0.28458 0.35721 Eigenvalues --- 0.36329 0.36882 0.37856 0.37991 0.38977 Eigenvalues --- 0.39027 0.39148 0.39444 0.40190 0.46337 Eigenvalues --- 0.48731 0.491361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13611 -0.13235 0.00030 0.17937 -0.01306 R6 R7 R8 R9 R10 1 -0.16454 -0.00254 0.00649 0.00046 -0.17178 R11 R12 R13 R14 R15 1 -0.34837 -0.21762 0.02259 -0.01020 0.00069 R16 R17 R18 R19 R20 1 0.23398 0.37047 -0.03165 0.24763 -0.03452 R21 R22 R23 R24 R25 1 0.04149 -0.21615 -0.00664 0.02202 -0.00704 R26 R27 R28 R29 R30 1 -0.12562 -0.00183 0.13280 -0.00058 0.00661 R31 A1 A2 A3 A4 1 0.00186 0.00448 -0.02403 0.02110 -0.06177 A5 A6 A7 A8 A9 1 -0.06536 -0.01724 0.06769 0.05739 0.02723 A10 A11 A12 A13 A14 1 0.05727 0.01438 0.06442 -0.01366 0.02730 A15 A16 A17 A18 D1 1 -0.01715 -0.05886 -0.06622 -0.01687 0.17884 D2 D3 D4 D5 D6 1 -0.10452 0.16971 -0.11365 0.17776 -0.12303 D7 D8 D9 D10 D11 1 0.17841 -0.12238 0.17174 0.15688 -0.09460 D12 D13 D14 D15 D16 1 -0.10946 0.15631 -0.12249 0.16280 -0.11600 RFO step: Lambda0=4.709578847D-08 Lambda=-3.67359413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069772 RMS(Int)= 0.00011165 Iteration 2 RMS(Cart)= 0.00011739 RMS(Int)= 0.00004642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 0.00016 0.00000 0.00302 0.00305 2.62555 R2 2.62265 0.00008 0.00000 0.00270 0.00273 2.62538 R3 2.03249 0.00009 0.00000 0.00052 0.00052 2.03300 R4 5.04907 0.00009 0.00000 0.00832 0.00826 5.05733 R5 5.19060 0.00094 0.00000 0.05453 0.05456 5.24516 R6 5.04780 0.00012 0.00000 0.00944 0.00936 5.05716 R7 5.18825 0.00098 0.00000 0.05699 0.05701 5.24526 R8 2.03258 0.00013 0.00000 0.00066 0.00063 2.03321 R9 2.02786 0.00023 0.00000 0.00219 0.00219 2.03005 R10 5.05406 0.00002 0.00000 0.00381 0.00375 5.05781 R11 3.82756 -0.00035 0.00000 -0.01123 -0.01117 3.81639 R12 4.65620 -0.00020 0.00000 -0.01353 -0.01350 4.64269 R13 4.49554 0.00047 0.00000 0.02292 0.02289 4.51843 R14 2.03283 0.00006 0.00000 0.00042 0.00041 2.03324 R15 2.02807 0.00018 0.00000 0.00194 0.00194 2.03000 R16 4.65824 -0.00022 0.00000 -0.01525 -0.01523 4.64301 R17 3.82863 -0.00030 0.00000 -0.01168 -0.01163 3.81699 R18 4.49705 0.00044 0.00000 0.02189 0.02186 4.51891 R19 4.65487 -0.00016 0.00000 -0.01200 -0.01197 4.64289 R20 4.50814 0.00027 0.00000 0.01146 0.01147 4.51961 R21 5.20925 0.00072 0.00000 0.03743 0.03741 5.24665 R22 4.65238 -0.00014 0.00000 -0.00995 -0.00991 4.64247 R23 5.20694 0.00072 0.00000 0.04001 0.04002 5.24696 R24 4.50617 0.00032 0.00000 0.01315 0.01314 4.51931 R25 2.03289 0.00005 0.00000 0.00038 0.00037 2.03326 R26 2.62281 0.00014 0.00000 0.00262 0.00264 2.62545 R27 2.02754 0.00021 0.00000 0.00243 0.00244 2.02998 R28 2.62283 0.00013 0.00000 0.00277 0.00281 2.62565 R29 2.03241 0.00010 0.00000 0.00060 0.00060 2.03301 R30 2.03279 0.00008 0.00000 0.00049 0.00048 2.03326 R31 2.02737 0.00025 0.00000 0.00259 0.00261 2.02998 A1 2.10121 0.00007 0.00000 0.00173 0.00162 2.10283 A2 2.06671 -0.00008 0.00000 -0.00380 -0.00384 2.06288 A3 2.06678 -0.00010 0.00000 -0.00383 -0.00387 2.06292 A4 2.08235 -0.00006 0.00000 -0.00505 -0.00511 2.07724 A5 2.07449 -0.00010 0.00000 0.00037 0.00028 2.07477 A6 1.99294 -0.00012 0.00000 -0.00686 -0.00695 1.98599 A7 2.08195 -0.00001 0.00000 -0.00464 -0.00470 2.07726 A8 2.07479 -0.00017 0.00000 0.00018 0.00013 2.07492 A9 1.99224 -0.00006 0.00000 -0.00614 -0.00622 1.98602 A10 2.08282 -0.00008 0.00000 -0.00540 -0.00545 2.07737 A11 1.99300 -0.00010 0.00000 -0.00678 -0.00686 1.98614 A12 2.07385 -0.00010 0.00000 0.00096 0.00087 2.07472 A13 2.10023 0.00002 0.00000 0.00256 0.00247 2.10270 A14 2.06726 -0.00007 0.00000 -0.00428 -0.00433 2.06293 A15 2.06720 -0.00007 0.00000 -0.00425 -0.00431 2.06289 A16 2.08284 -0.00008 0.00000 -0.00549 -0.00555 2.07729 A17 2.07388 -0.00011 0.00000 0.00089 0.00079 2.07467 A18 1.99326 -0.00010 0.00000 -0.00710 -0.00719 1.98607 D1 3.11731 -0.00016 0.00000 -0.01379 -0.01385 3.10346 D2 -0.58685 -0.00074 0.00000 -0.03818 -0.03817 -0.62503 D3 0.31026 0.00027 0.00000 0.00665 0.00661 0.31687 D4 2.88928 -0.00032 0.00000 -0.01774 -0.01771 2.87157 D5 -3.11801 0.00021 0.00000 0.01463 0.01468 -3.10333 D6 0.58791 0.00070 0.00000 0.03690 0.03690 0.62481 D7 -0.31097 -0.00021 0.00000 -0.00580 -0.00578 -0.31675 D8 -2.88824 0.00028 0.00000 0.01646 0.01644 -2.87180 D9 -3.11782 0.00019 0.00000 0.01465 0.01469 -3.10314 D10 -0.31074 -0.00024 0.00000 -0.00614 -0.00611 -0.31685 D11 0.58654 0.00074 0.00000 0.03836 0.03835 0.62489 D12 -2.88956 0.00032 0.00000 0.01757 0.01755 -2.87201 D13 3.11775 -0.00016 0.00000 -0.01435 -0.01439 3.10336 D14 -0.58592 -0.00074 0.00000 -0.03913 -0.03912 -0.62504 D15 0.31066 0.00027 0.00000 0.00645 0.00642 0.31707 D16 2.89017 -0.00032 0.00000 -0.01833 -0.01831 2.87185 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.029074 0.001800 NO RMS Displacement 0.010734 0.001200 NO Predicted change in Energy=-1.873483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045549 -0.089317 0.025338 2 6 0 0.068129 0.064877 1.405951 3 6 0 1.204038 0.082384 -0.722025 4 1 0 1.152404 -0.007616 -1.792954 5 1 0 2.142108 -0.234338 -0.305270 6 1 0 -0.901275 -0.011069 -0.479428 7 1 0 -0.849720 -0.038603 1.957737 8 1 0 0.938578 -0.253128 1.949296 9 1 0 2.447865 2.170189 -1.083534 10 6 0 1.530145 2.066624 -0.531501 11 6 0 1.552850 2.221025 0.849034 12 1 0 0.659406 2.383979 -1.074682 13 6 0 0.394357 2.048769 1.596526 14 1 0 2.499728 2.143074 1.353754 15 1 0 0.445930 2.138950 2.667454 16 1 0 -0.543734 2.365209 1.179636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389381 0.000000 3 C 1.389291 2.412236 0.000000 4 H 2.130255 3.378447 1.075943 0.000000 5 H 2.127414 2.705402 1.074232 1.801144 0.000000 6 H 1.075819 2.121359 2.121303 2.437818 3.056527 7 H 2.130316 1.075928 3.378414 4.251722 3.756401 8 H 2.127427 1.074258 2.705364 3.756385 2.555759 9 H 3.479380 4.036462 2.456975 2.631413 2.545767 10 C 2.676224 3.146141 2.019865 2.456914 2.391674 11 C 2.878908 2.676477 2.676506 3.479555 2.776409 12 H 2.775619 3.446939 2.391303 2.545327 3.105798 13 C 2.676136 2.019547 3.146097 4.036326 3.447323 14 H 3.573689 3.199109 3.199081 4.042588 2.921017 15 H 3.479405 2.456807 4.036430 5.000209 4.164926 16 H 2.775672 2.391051 3.447073 4.164550 4.021982 6 7 8 9 10 6 H 0.000000 7 H 2.437865 0.000000 8 H 3.056525 1.801138 0.000000 9 H 4.042223 5.000216 4.165150 0.000000 10 C 3.198644 4.036340 3.447543 1.075954 0.000000 11 C 3.573483 3.479581 2.776569 2.130366 1.389328 12 H 2.919984 4.164365 4.022028 1.801214 1.074219 13 C 3.198620 2.456689 2.391516 3.378514 2.412225 14 H 4.423540 4.042686 2.921240 2.437991 2.121349 15 H 4.042327 2.631377 2.545681 4.251898 3.378471 16 H 2.920107 2.545070 3.105690 3.756280 2.705202 11 12 13 14 15 11 C 0.000000 12 H 2.127318 0.000000 13 C 1.389432 2.705174 0.000000 14 H 1.075823 3.056488 2.121419 0.000000 15 H 2.130413 3.756221 1.075955 2.438014 0.000000 16 H 2.127382 2.555357 1.074219 3.056521 1.801175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412285 -0.000307 -0.277723 2 6 0 -0.976863 1.205956 0.256802 3 6 0 -0.976510 -1.206280 0.256934 4 1 0 -1.300400 -2.126115 -0.197656 5 1 0 -0.821984 -1.277988 1.317573 6 1 0 -1.803680 -0.000417 -1.279819 7 1 0 -1.301145 2.125607 -0.197846 8 1 0 -0.822595 1.277771 1.317497 9 1 0 1.301170 -2.125722 0.197529 10 6 0 0.976912 -1.205912 -0.256874 11 6 0 1.412550 0.000222 0.277629 12 1 0 0.821982 -1.277442 -1.317453 13 6 0 0.976299 1.206313 -0.256740 14 1 0 1.804224 0.000264 1.279620 15 1 0 1.300329 2.126176 0.197724 16 1 0 0.821484 1.277915 -1.317330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909273 4.0353112 2.4723522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7780992911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322082 A.U. after 12 cycles Convg = 0.5963D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103269 -0.000019368 0.000044567 2 6 0.000080906 -0.000016110 0.000019315 3 6 0.000003334 -0.000093982 0.000020542 4 1 -0.000043445 0.000040270 -0.000046628 5 1 -0.000018105 -0.000032973 0.000040843 6 1 -0.000017107 -0.000037220 -0.000011780 7 1 -0.000073782 0.000032149 -0.000006353 8 1 0.000007466 -0.000037428 -0.000041324 9 1 0.000052569 -0.000033517 0.000016667 10 6 -0.000028632 0.000097910 0.000031063 11 6 -0.000104691 -0.000063242 -0.000057510 12 1 -0.000011631 0.000055446 0.000016028 13 6 -0.000017497 0.000020584 -0.000047751 14 1 0.000014961 0.000046294 0.000008282 15 1 0.000044332 -0.000032868 0.000035101 16 1 0.000008050 0.000074056 -0.000021060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104691 RMS 0.000046260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070278 RMS 0.000029611 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04628 0.01117 0.01252 0.01550 0.01600 Eigenvalues --- 0.01717 0.02092 0.02194 0.02306 0.02360 Eigenvalues --- 0.02513 0.03014 0.03353 0.03422 0.03701 Eigenvalues --- 0.04863 0.08140 0.08712 0.09506 0.10125 Eigenvalues --- 0.11822 0.12020 0.12092 0.12559 0.14959 Eigenvalues --- 0.15234 0.17304 0.20425 0.28426 0.35705 Eigenvalues --- 0.36299 0.36874 0.37748 0.37989 0.38894 Eigenvalues --- 0.38980 0.39147 0.39431 0.40153 0.46323 Eigenvalues --- 0.48716 0.490921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13640 -0.13245 0.00031 0.18031 -0.01120 R6 R7 R8 R9 R10 1 -0.16488 -0.00106 0.00619 0.00051 -0.17216 R11 R12 R13 R14 R15 1 -0.34854 -0.21789 0.02264 -0.00998 0.00073 R16 R17 R18 R19 R20 1 0.23334 0.37001 -0.03064 0.24710 -0.03419 R21 R22 R23 R24 R25 1 0.04336 -0.21618 -0.00605 0.02236 -0.00680 R26 R27 R28 R29 R30 1 -0.12566 -0.00185 0.13306 -0.00057 0.00636 R31 A1 A2 A3 A4 1 0.00205 0.00453 -0.02403 0.02097 -0.06382 A5 A6 A7 A8 A9 1 -0.06721 -0.01994 0.06952 0.05914 0.02945 A10 A11 A12 A13 A14 1 0.05883 0.01634 0.06641 -0.01390 0.02713 A15 A16 A17 A18 D1 1 -0.01721 -0.06087 -0.06835 -0.01947 0.17763 D2 D3 D4 D5 D6 1 -0.10525 0.16885 -0.11402 0.17750 -0.12177 D7 D8 D9 D10 D11 1 0.17733 -0.12193 0.17154 0.15579 -0.09320 D12 D13 D14 D15 D16 1 -0.10894 0.15515 -0.12340 0.16207 -0.11648 RFO step: Lambda0=3.115074883D-08 Lambda=-6.73992135D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045489 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 -0.00003 0.00000 -0.00012 -0.00012 2.62542 R2 2.62538 -0.00005 0.00000 0.00005 0.00005 2.62542 R3 2.03300 0.00002 0.00000 0.00006 0.00006 2.03307 R4 5.05733 -0.00001 0.00000 0.00049 0.00049 5.05782 R5 5.24516 0.00002 0.00000 0.00174 0.00174 5.24690 R6 5.05716 -0.00002 0.00000 0.00082 0.00082 5.05798 R7 5.24526 0.00002 0.00000 0.00186 0.00186 5.24712 R8 2.03321 0.00005 0.00000 0.00012 0.00012 2.03333 R9 2.03005 -0.00002 0.00000 -0.00001 -0.00001 2.03004 R10 5.05781 -0.00003 0.00000 0.00028 0.00028 5.05809 R11 3.81639 0.00000 0.00000 0.00092 0.00092 3.81731 R12 4.64269 0.00000 0.00000 0.00022 0.00022 4.64291 R13 4.51843 0.00004 0.00000 0.00147 0.00147 4.51990 R14 2.03324 0.00004 0.00000 0.00009 0.00009 2.03333 R15 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03003 R16 4.64301 0.00001 0.00000 -0.00023 -0.00023 4.64278 R17 3.81699 0.00003 0.00000 0.00033 0.00033 3.81732 R18 4.51891 0.00003 0.00000 0.00134 0.00134 4.52025 R19 4.64289 0.00001 0.00000 -0.00022 -0.00022 4.64267 R20 4.51961 0.00003 0.00000 0.00086 0.00086 4.52047 R21 5.24665 -0.00001 0.00000 0.00051 0.00051 5.24716 R22 4.64247 0.00001 0.00000 0.00030 0.00030 4.64277 R23 5.24696 0.00000 0.00000 0.00051 0.00051 5.24746 R24 4.51931 0.00003 0.00000 0.00078 0.00078 4.52009 R25 2.03326 0.00003 0.00000 0.00007 0.00007 2.03333 R26 2.62545 -0.00007 0.00000 -0.00003 -0.00003 2.62542 R27 2.02998 -0.00001 0.00000 0.00005 0.00005 2.03003 R28 2.62565 -0.00005 0.00000 -0.00021 -0.00021 2.62544 R29 2.03301 0.00001 0.00000 0.00006 0.00006 2.03307 R30 2.03326 0.00004 0.00000 0.00008 0.00008 2.03335 R31 2.02998 -0.00001 0.00000 0.00005 0.00005 2.03003 A1 2.10283 0.00002 0.00000 0.00021 0.00021 2.10303 A2 2.06288 -0.00001 0.00000 -0.00002 -0.00002 2.06286 A3 2.06292 -0.00001 0.00000 -0.00006 -0.00006 2.06286 A4 2.07724 -0.00002 0.00000 -0.00014 -0.00014 2.07710 A5 2.07477 -0.00004 0.00000 -0.00011 -0.00011 2.07466 A6 1.98599 0.00006 0.00000 0.00044 0.00044 1.98643 A7 2.07726 -0.00001 0.00000 -0.00015 -0.00015 2.07711 A8 2.07492 -0.00004 0.00000 -0.00030 -0.00030 2.07461 A9 1.98602 0.00006 0.00000 0.00042 0.00042 1.98644 A10 2.07737 -0.00002 0.00000 -0.00026 -0.00026 2.07710 A11 1.98614 0.00005 0.00000 0.00031 0.00031 1.98645 A12 2.07472 -0.00002 0.00000 -0.00008 -0.00008 2.07464 A13 2.10270 0.00002 0.00000 0.00035 0.00035 2.10305 A14 2.06293 -0.00001 0.00000 -0.00009 -0.00009 2.06284 A15 2.06289 -0.00001 0.00000 -0.00004 -0.00004 2.06286 A16 2.07729 -0.00003 0.00000 -0.00019 -0.00019 2.07710 A17 2.07467 -0.00003 0.00000 -0.00004 -0.00004 2.07464 A18 1.98607 0.00005 0.00000 0.00038 0.00038 1.98645 D1 3.10346 -0.00004 0.00000 -0.00078 -0.00078 3.10268 D2 -0.62503 -0.00002 0.00000 -0.00028 -0.00028 -0.62531 D3 0.31687 -0.00003 0.00000 -0.00116 -0.00116 0.31571 D4 2.87157 -0.00001 0.00000 -0.00067 -0.00067 2.87091 D5 -3.10333 0.00005 0.00000 0.00056 0.00056 -3.10277 D6 0.62481 0.00002 0.00000 0.00048 0.00048 0.62529 D7 -0.31675 0.00003 0.00000 0.00096 0.00096 -0.31579 D8 -2.87180 0.00000 0.00000 0.00087 0.00087 -2.87092 D9 -3.10314 0.00004 0.00000 0.00038 0.00038 -3.10275 D10 -0.31685 0.00004 0.00000 0.00109 0.00109 -0.31577 D11 0.62489 0.00001 0.00000 0.00035 0.00035 0.62524 D12 -2.87201 0.00001 0.00000 0.00105 0.00105 -2.87096 D13 3.10336 -0.00003 0.00000 -0.00063 -0.00063 3.10273 D14 -0.62504 -0.00002 0.00000 -0.00023 -0.00023 -0.62528 D15 0.31707 -0.00003 0.00000 -0.00132 -0.00132 0.31575 D16 2.87185 -0.00002 0.00000 -0.00093 -0.00093 2.87093 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-3.214174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045711 -0.089633 0.025414 2 6 0 0.068048 0.064653 1.405955 3 6 0 1.204132 0.082298 -0.722047 4 1 0 1.152204 -0.007350 -1.793038 5 1 0 2.142113 -0.234638 -0.305216 6 1 0 -0.901152 -0.012046 -0.479453 7 1 0 -0.850105 -0.038374 1.957444 8 1 0 0.938453 -0.253338 1.949367 9 1 0 2.448087 2.169931 -1.083282 10 6 0 1.530053 2.066755 -0.531624 11 6 0 1.552619 2.221054 0.848910 12 1 0 0.659495 2.384604 -1.074859 13 6 0 0.394355 2.049019 1.596604 14 1 0 2.499593 2.143572 1.353593 15 1 0 0.446503 2.138660 2.667594 16 1 0 -0.543751 2.365843 1.179970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 1.389315 2.412341 0.000000 4 H 2.130227 3.378482 1.075991 0.000000 5 H 2.127262 2.705444 1.074246 1.801442 0.000000 6 H 1.075853 2.121319 2.121314 2.437581 3.056365 7 H 2.130224 1.075992 3.378479 4.251626 3.756530 8 H 2.127295 1.074253 2.705492 3.756568 2.555835 9 H 3.479403 4.036469 2.456852 2.631277 2.545772 10 C 2.676484 3.146440 2.020037 2.456796 2.392130 11 C 2.878922 2.676624 2.676495 3.479369 2.776677 12 H 2.776541 3.447669 2.392011 2.545582 3.106595 13 C 2.676569 2.020033 3.146406 4.036417 3.447705 14 H 3.573905 3.199540 3.199273 4.042673 2.921527 15 H 3.479517 2.456923 4.036371 5.000062 4.164762 16 H 2.776658 2.391829 3.447802 4.164984 4.022704 6 7 8 9 10 6 H 0.000000 7 H 2.437574 0.000000 8 H 3.056393 1.801448 0.000000 9 H 4.042652 5.000069 4.165115 0.000000 10 C 3.199202 4.036357 3.447918 1.075992 0.000000 11 C 3.573832 3.479503 2.776837 2.130222 1.389314 12 H 2.921311 4.164682 4.022747 1.801449 1.074245 13 C 3.199428 2.456846 2.391931 3.378494 2.412360 14 H 4.424004 4.043018 2.921863 2.437561 2.121308 15 H 4.042971 2.631536 2.545491 4.251634 3.378498 16 H 2.921605 2.545305 3.106286 3.756566 2.705489 11 12 13 14 15 11 C 0.000000 12 H 2.127276 0.000000 13 C 1.389322 2.705481 0.000000 14 H 1.075857 3.056375 2.121325 0.000000 15 H 2.130233 3.756569 1.076000 2.437581 0.000000 16 H 2.127283 2.555857 1.074246 3.056385 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000254 -0.277645 2 6 0 -0.977057 1.206045 0.256677 3 6 0 -0.976618 -1.206296 0.256898 4 1 0 -1.300280 -2.126042 -0.198150 5 1 0 -0.822478 -1.277893 1.317614 6 1 0 -1.804286 -0.000422 -1.279593 7 1 0 -1.300993 2.125584 -0.198593 8 1 0 -0.822945 1.277942 1.317384 9 1 0 1.300981 -2.125652 0.198159 10 6 0 0.976989 -1.206019 -0.256881 11 6 0 1.412449 0.000166 0.277614 12 1 0 0.822730 -1.277687 -1.317575 13 6 0 0.976663 1.206341 -0.256661 14 1 0 1.804413 0.000118 1.279528 15 1 0 1.300400 2.125982 0.198565 16 1 0 0.822415 1.278170 -1.317346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907077 4.0345724 2.4719718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677105671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322440 A.U. after 8 cycles Convg = 0.9682D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008287 -0.000002042 0.000010328 2 6 0.000021857 -0.000036341 -0.000016966 3 6 -0.000020592 -0.000030981 0.000013537 4 1 -0.000009015 -0.000001449 -0.000002516 5 1 0.000003917 0.000008975 -0.000002583 6 1 0.000002987 0.000001189 0.000002206 7 1 -0.000005515 0.000000969 -0.000005633 8 1 -0.000006162 -0.000003134 -0.000003243 9 1 0.000005937 -0.000000458 0.000005331 10 6 -0.000004278 0.000023184 0.000025448 11 6 -0.000012943 -0.000003554 0.000006847 12 1 0.000002635 -0.000000696 -0.000002931 13 6 0.000009952 0.000039617 -0.000028348 14 1 -0.000005569 -0.000000141 -0.000002074 15 1 0.000006521 -0.000005392 -0.000004342 16 1 0.000001980 0.000010253 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039617 RMS 0.000013232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028692 RMS 0.000008966 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.04587 0.00817 0.01248 0.01531 0.01563 Eigenvalues --- 0.01778 0.02091 0.02194 0.02306 0.02359 Eigenvalues --- 0.02491 0.03015 0.03342 0.03485 0.03676 Eigenvalues --- 0.04913 0.08192 0.08722 0.09508 0.10125 Eigenvalues --- 0.11822 0.12012 0.12090 0.12480 0.14961 Eigenvalues --- 0.15235 0.17302 0.20447 0.28427 0.35700 Eigenvalues --- 0.36299 0.36852 0.37745 0.37989 0.38892 Eigenvalues --- 0.38980 0.39148 0.39431 0.40150 0.46323 Eigenvalues --- 0.48674 0.490881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13810 -0.13124 0.00057 0.18213 -0.00575 R6 R7 R8 R9 R10 1 -0.16193 0.00692 0.00623 0.00132 -0.17100 R11 R12 R13 R14 R15 1 -0.35024 -0.21822 0.02359 -0.00985 0.00079 R16 R17 R18 R19 R20 1 0.23180 0.37010 -0.02435 0.24432 -0.02813 R21 R22 R23 R24 R25 1 0.04367 -0.21736 -0.00259 0.02098 -0.00676 R26 R27 R28 R29 R30 1 -0.12477 -0.00149 0.13483 -0.00008 0.00666 R31 A1 A2 A3 A4 1 0.00284 0.00426 -0.02366 0.02143 -0.06323 A5 A6 A7 A8 A9 1 -0.06865 -0.02003 0.07048 0.05698 0.02948 A10 A11 A12 A13 A14 1 0.05934 0.01616 0.06563 -0.01270 0.02703 A15 A16 A17 A18 D1 1 -0.01720 -0.06075 -0.06983 -0.01952 0.17629 D2 D3 D4 D5 D6 1 -0.10849 0.16569 -0.11909 0.17902 -0.11800 D7 D8 D9 D10 D11 1 0.18067 -0.11635 0.17267 0.16035 -0.09109 D12 D13 D14 D15 D16 1 -0.10341 0.15495 -0.12631 0.15849 -0.12277 RFO step: Lambda0=7.164372637D-10 Lambda=-9.30127291D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031580 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62533 R2 2.62542 -0.00002 0.00000 -0.00002 -0.00002 2.62541 R3 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R4 5.05782 0.00000 0.00000 0.00065 0.00065 5.05848 R5 5.24690 0.00001 0.00000 0.00096 0.00096 5.24786 R6 5.05798 -0.00001 0.00000 0.00056 0.00056 5.05855 R7 5.24712 0.00000 0.00000 0.00070 0.00070 5.24782 R8 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R9 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 5.05809 -0.00001 0.00000 0.00040 0.00040 5.05849 R11 3.81731 0.00002 0.00000 0.00099 0.00099 3.81829 R12 4.64291 0.00000 0.00000 0.00049 0.00049 4.64340 R13 4.51990 0.00002 0.00000 0.00102 0.00102 4.52092 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 4.64278 0.00001 0.00000 0.00053 0.00053 4.64331 R17 3.81732 0.00001 0.00000 0.00069 0.00069 3.81801 R18 4.52025 0.00000 0.00000 0.00036 0.00036 4.52060 R19 4.64267 0.00001 0.00000 0.00070 0.00070 4.64338 R20 4.52047 -0.00001 0.00000 -0.00005 -0.00005 4.52042 R21 5.24716 0.00001 0.00000 0.00057 0.00057 5.24773 R22 4.64277 0.00001 0.00000 0.00067 0.00067 4.64344 R23 5.24746 0.00000 0.00000 0.00020 0.00020 5.24766 R24 4.52009 0.00001 0.00000 0.00075 0.00075 4.52085 R25 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.62542 -0.00002 0.00000 -0.00002 -0.00002 2.62540 R27 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R28 2.62544 -0.00003 0.00000 -0.00011 -0.00011 2.62533 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R30 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R31 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.10303 0.00000 0.00000 0.00017 0.00017 2.10321 A2 2.06286 0.00000 0.00000 -0.00005 -0.00005 2.06281 A3 2.06286 0.00000 0.00000 -0.00007 -0.00007 2.06278 A4 2.07710 -0.00001 0.00000 -0.00006 -0.00006 2.07705 A5 2.07466 0.00001 0.00000 0.00016 0.00016 2.07482 A6 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A7 2.07711 -0.00001 0.00000 -0.00010 -0.00010 2.07701 A8 2.07461 0.00001 0.00000 0.00023 0.00023 2.07484 A9 1.98644 0.00000 0.00000 0.00005 0.00005 1.98648 A10 2.07710 -0.00001 0.00000 -0.00010 -0.00010 2.07700 A11 1.98645 0.00000 0.00000 0.00003 0.00003 1.98647 A12 2.07464 0.00001 0.00000 0.00016 0.00016 2.07480 A13 2.10305 -0.00001 0.00000 0.00014 0.00014 2.10319 A14 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06279 A15 2.06286 0.00000 0.00000 -0.00005 -0.00005 2.06281 A16 2.07710 -0.00001 0.00000 -0.00004 -0.00004 2.07705 A17 2.07464 0.00001 0.00000 0.00021 0.00021 2.07484 A18 1.98645 0.00000 0.00000 0.00004 0.00004 1.98648 D1 3.10268 -0.00001 0.00000 -0.00014 -0.00014 3.10254 D2 -0.62531 0.00000 0.00000 0.00022 0.00022 -0.62509 D3 0.31571 0.00000 0.00000 -0.00028 -0.00028 0.31543 D4 2.87091 0.00000 0.00000 0.00008 0.00008 2.87098 D5 -3.10277 0.00001 0.00000 0.00013 0.00013 -3.10264 D6 0.62529 0.00000 0.00000 -0.00020 -0.00020 0.62508 D7 -0.31579 0.00000 0.00000 0.00027 0.00027 -0.31552 D8 -2.87092 -0.00001 0.00000 -0.00006 -0.00006 -2.87098 D9 -3.10275 0.00001 0.00000 0.00011 0.00011 -3.10264 D10 -0.31577 0.00000 0.00000 0.00023 0.00023 -0.31554 D11 0.62524 0.00000 0.00000 -0.00006 -0.00006 0.62518 D12 -2.87096 0.00000 0.00000 0.00006 0.00006 -2.87090 D13 3.10273 -0.00001 0.00000 -0.00023 -0.00023 3.10251 D14 -0.62528 0.00000 0.00000 0.00015 0.00015 -0.62512 D15 0.31575 0.00000 0.00000 -0.00034 -0.00034 0.31541 D16 2.87093 0.00000 0.00000 0.00004 0.00004 2.87096 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.614793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0759 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,13) 2.6766 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R8 R(2,7) 1.076 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R11 R(2,13) 2.02 -DE/DX = 0.0 ! ! R12 R(2,15) 2.4569 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3918 -DE/DX = 0.0 ! ! R14 R(3,4) 1.076 -DE/DX = 0.0 ! ! R15 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R16 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R17 R(3,10) 2.02 -DE/DX = 0.0 ! ! R18 R(3,12) 2.392 -DE/DX = 0.0 ! ! R19 R(4,10) 2.4568 -DE/DX = 0.0 ! ! R20 R(5,10) 2.3921 -DE/DX = 0.0 ! ! R21 R(5,11) 2.7767 -DE/DX = 0.0 ! ! R22 R(7,13) 2.4568 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7768 -DE/DX = 0.0 ! ! R24 R(8,13) 2.3919 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R28 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R30 R(13,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4948 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1934 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.1929 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.0093 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.8691 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.8143 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0096 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8666 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0092 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8151 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8681 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4959 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1923 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1931 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0089 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.868 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.815 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 177.7706 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.8274 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 18.0888 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 164.4908 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -177.7754 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 35.8263 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) -18.0935 -DE/DX = 0.0 ! ! D8 D(6,1,3,5) -164.4918 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7746 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0921 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8238 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4937 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 177.7736 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -35.8257 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 18.0913 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 164.492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045711 -0.089633 0.025414 2 6 0 0.068048 0.064653 1.405955 3 6 0 1.204132 0.082298 -0.722047 4 1 0 1.152204 -0.007350 -1.793038 5 1 0 2.142113 -0.234638 -0.305216 6 1 0 -0.901152 -0.012046 -0.479453 7 1 0 -0.850105 -0.038374 1.957444 8 1 0 0.938453 -0.253338 1.949367 9 1 0 2.448087 2.169931 -1.083282 10 6 0 1.530053 2.066755 -0.531624 11 6 0 1.552619 2.221054 0.848910 12 1 0 0.659495 2.384604 -1.074859 13 6 0 0.394355 2.049019 1.596604 14 1 0 2.499593 2.143572 1.353593 15 1 0 0.446503 2.138660 2.667594 16 1 0 -0.543751 2.365843 1.179970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 1.389315 2.412341 0.000000 4 H 2.130227 3.378482 1.075991 0.000000 5 H 2.127262 2.705444 1.074246 1.801442 0.000000 6 H 1.075853 2.121319 2.121314 2.437581 3.056365 7 H 2.130224 1.075992 3.378479 4.251626 3.756530 8 H 2.127295 1.074253 2.705492 3.756568 2.555835 9 H 3.479403 4.036469 2.456852 2.631277 2.545772 10 C 2.676484 3.146440 2.020037 2.456796 2.392130 11 C 2.878922 2.676624 2.676495 3.479369 2.776677 12 H 2.776541 3.447669 2.392011 2.545582 3.106595 13 C 2.676569 2.020033 3.146406 4.036417 3.447705 14 H 3.573905 3.199540 3.199273 4.042673 2.921527 15 H 3.479517 2.456923 4.036371 5.000062 4.164762 16 H 2.776658 2.391829 3.447802 4.164984 4.022704 6 7 8 9 10 6 H 0.000000 7 H 2.437574 0.000000 8 H 3.056393 1.801448 0.000000 9 H 4.042652 5.000069 4.165115 0.000000 10 C 3.199202 4.036357 3.447918 1.075992 0.000000 11 C 3.573832 3.479503 2.776837 2.130222 1.389314 12 H 2.921311 4.164682 4.022747 1.801449 1.074245 13 C 3.199428 2.456846 2.391931 3.378494 2.412360 14 H 4.424004 4.043018 2.921863 2.437561 2.121308 15 H 4.042971 2.631536 2.545491 4.251634 3.378498 16 H 2.921605 2.545305 3.106286 3.756566 2.705489 11 12 13 14 15 11 C 0.000000 12 H 2.127276 0.000000 13 C 1.389322 2.705481 0.000000 14 H 1.075857 3.056375 2.121325 0.000000 15 H 2.130233 3.756569 1.076000 2.437581 0.000000 16 H 2.127283 2.555857 1.074246 3.056385 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000254 -0.277645 2 6 0 -0.977057 1.206045 0.256677 3 6 0 -0.976618 -1.206296 0.256898 4 1 0 -1.300280 -2.126042 -0.198150 5 1 0 -0.822478 -1.277893 1.317614 6 1 0 -1.804286 -0.000422 -1.279593 7 1 0 -1.300993 2.125584 -0.198593 8 1 0 -0.822945 1.277942 1.317384 9 1 0 1.300981 -2.125652 0.198159 10 6 0 0.976989 -1.206019 -0.256881 11 6 0 1.412449 0.000166 0.277614 12 1 0 0.822730 -1.277687 -1.317575 13 6 0 0.976663 1.206341 -0.256661 14 1 0 1.804413 0.000118 1.279528 15 1 0 1.300400 2.125982 0.198565 16 1 0 0.822415 1.278170 -1.317346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907077 4.0345724 2.4719718 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33720 -0.28100 Alpha virt. eigenvalues -- 0.14407 0.20690 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34115 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41866 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57351 0.88002 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12130 1.14702 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28944 1.29573 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48857 1.61263 1.62732 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95866 2.00065 2.28240 2.30833 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303846 0.438453 0.438440 -0.044466 -0.049732 0.407687 2 C 0.438453 5.373322 -0.112874 0.003386 0.000554 -0.042375 3 C 0.438440 -0.112874 5.373322 0.387634 0.397082 -0.042376 4 H -0.044466 0.003386 0.387634 0.471745 -0.024078 -0.002378 5 H -0.049732 0.000554 0.397082 -0.024078 0.474412 0.002274 6 H 0.407687 -0.042375 -0.042376 -0.002378 0.002274 0.468736 7 H -0.044468 0.387637 0.003386 -0.000062 -0.000042 -0.002378 8 H -0.049726 0.397082 0.000554 -0.000042 0.001856 0.002274 9 H 0.001085 0.000187 -0.010558 -0.000293 -0.000563 -0.000016 10 C -0.055869 -0.018446 0.093305 -0.010562 -0.021020 0.000216 11 C -0.052689 -0.055848 -0.055865 0.001085 -0.006395 0.000010 12 H -0.006397 0.000461 -0.021029 -0.000563 0.000960 0.000398 13 C -0.055860 0.093283 -0.018447 0.000187 0.000461 0.000217 14 H 0.000010 0.000217 0.000216 -0.000016 0.000398 0.000004 15 H 0.001085 -0.010555 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006397 -0.021038 0.000461 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C -0.044468 -0.049726 0.001085 -0.055869 -0.052689 -0.006397 2 C 0.387637 0.397082 0.000187 -0.018446 -0.055848 0.000461 3 C 0.003386 0.000554 -0.010558 0.093305 -0.055865 -0.021029 4 H -0.000062 -0.000042 -0.000293 -0.010562 0.001085 -0.000563 5 H -0.000042 0.001856 -0.000563 -0.021020 -0.006395 0.000960 6 H -0.002378 0.002274 -0.000016 0.000216 0.000010 0.000398 7 H 0.471752 -0.024079 0.000000 0.000187 0.001085 -0.000011 8 H -0.024079 0.474412 -0.000011 0.000461 -0.006394 -0.000005 9 H 0.000000 -0.000011 0.471740 0.387636 -0.044467 -0.024078 10 C 0.000187 0.000461 0.387636 5.373316 0.438438 0.397084 11 C 0.001085 -0.006394 -0.044467 0.438438 5.303822 -0.049730 12 H -0.000011 -0.000005 -0.024078 0.397084 -0.049730 0.474414 13 C -0.010559 -0.021031 0.003385 -0.112864 0.438451 0.000554 14 H -0.000016 0.000398 -0.002378 -0.042377 0.407686 0.002274 15 H -0.000293 -0.000564 -0.000062 0.003385 -0.044467 -0.000042 16 H -0.000565 0.000961 -0.000042 0.000555 -0.049729 0.001856 13 14 15 16 1 C -0.055860 0.000010 0.001085 -0.006397 2 C 0.093283 0.000217 -0.010555 -0.021038 3 C -0.018447 0.000216 0.000187 0.000461 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000461 0.000398 -0.000011 -0.000005 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010559 -0.000016 -0.000293 -0.000565 8 H -0.021031 0.000398 -0.000564 0.000961 9 H 0.003385 -0.002378 -0.000062 -0.000042 10 C -0.112864 -0.042377 0.003385 0.000555 11 C 0.438451 0.407686 -0.044467 -0.049729 12 H 0.000554 0.002274 -0.000042 0.001856 13 C 5.373328 -0.042374 0.387638 0.397084 14 H -0.042374 0.468738 -0.002378 0.002274 15 H 0.387638 -0.002378 0.471750 -0.024079 16 H 0.397084 0.002274 -0.024079 0.474418 Mulliken atomic charges: 1 1 C -0.225001 2 C -0.433446 3 C -0.433440 4 H 0.218435 5 H 0.223848 6 H 0.207323 7 H 0.218426 8 H 0.223855 9 H 0.218434 10 C -0.433445 11 C -0.224994 12 H 0.223853 13 C -0.433453 14 H 0.207323 15 H 0.218421 16 H 0.223859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017678 2 C 0.008835 3 C 0.008844 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008843 11 C -0.017671 12 H 0.000000 13 C 0.008827 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6415 ZZ= -36.8776 XY= -0.0014 XZ= 2.0258 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3235 ZZ= 2.0874 XY= -0.0014 XZ= 2.0258 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0012 ZZZ= 0.0001 XYY= 0.0002 XXY= -0.0009 XXZ= 0.0011 XZZ= -0.0008 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5650 YYYY= -308.2117 ZZZZ= -86.4983 XXXY= -0.0093 XXXZ= 13.2371 YYYX= -0.0027 YYYZ= 0.0019 ZZZX= 2.6554 ZZZY= 0.0006 XXYY= -111.4688 XXZZ= -73.4525 YYZZ= -68.8291 XXYZ= 0.0007 YYXZ= 4.0246 ZZXY= -0.0004 N-N= 2.317677105671D+02 E-N=-1.001876146830D+03 KE= 2.312267465187D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 C,2,B9,1,A8,3,D7,0 C,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 C,11,B12,10,A11,2,D10,0 H,11,B13,10,A12,2,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38931498 B2=1.38931507 B3=1.07599118 B4=1.07424588 B5=1.07585337 B6=1.07599217 B7=1.07425307 B8=4.03646919 B9=3.14643994 B10=1.38931378 B11=1.07424531 B12=1.38932247 B13=1.07585652 B14=1.07600009 B15=1.07424569 A1=120.49481978 A2=119.00961736 A3=118.86661366 A4=118.19337871 A5=119.00926983 A6=118.86913256 A7=56.94855821 A8=57.7389142 A9=57.74470193 A10=97.07246546 A11=120.49592133 A12=118.1922633 A13=119.00889083 A14=118.86795353 D1=-177.77542567 D2=35.8263002 D3=-159.6818163 D4=177.77061242 D5=-35.82741092 D6=32.19282238 D7=43.72082103 D8=-179.99115813 D9=60.20866456 D10=-43.70935593 D11=115.97309154 D12=177.77361489 D13=-35.82573069 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.0457113441,-0.089632851,0.0254141859|C,0.0680481178,0.0646525321,1. 4059550998|C,1.2041319979,0.0822984686,-0.7220465595|H,1.1522041967,-0 .007349666,-1.7930384978|H,2.1421129273,-0.2346378512,-0.305216426|H,- 0.9011519114,-0.0120461632,-0.4794528804|H,-0.8501045376,-0.0383736204 ,1.9574444179|H,0.9384531948,-0.2533380859,1.9493671327|H,2.4480873961 ,2.169930612,-1.083281876|C,1.5300531952,2.0667545667,-0.5316240342|C, 1.5526187174,2.2210541274,0.8489103665|H,0.65949537,2.3846040426,-1.07 48585734|C,0.3943546535,2.0490192994,1.5966036882|H,2.499592597,2.1435 720862,1.3535926936|H,0.4465026044,2.1386604199,2.6675944675|H,-0.5437 512535,2.3658432558,1.1799699178||Version=IA32W-G03RevE.01|State=1-A|H F=-231.6193224|RMSD=9.682e-009|RMSF=1.323e-005|Thermal=0.|Dipole=0.000 0443,-0.0000143,-0.0000822|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:06:00 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: Chair_opt1-b.chk Charge = 0 Multiplicity = 1 C,0,0.0457113441,-0.089632851,0.0254141859 C,0,0.0680481178,0.0646525321,1.4059550998 C,0,1.2041319979,0.0822984686,-0.7220465595 H,0,1.1522041967,-0.007349666,-1.7930384978 H,0,2.1421129273,-0.2346378512,-0.305216426 H,0,-0.9011519114,-0.0120461632,-0.4794528804 H,0,-0.8501045376,-0.0383736204,1.9574444179 H,0,0.9384531948,-0.2533380859,1.9493671327 H,0,2.4480873961,2.169930612,-1.083281876 C,0,1.5300531952,2.0667545667,-0.5316240342 C,0,1.5526187174,2.2210541274,0.8489103665 H,0,0.65949537,2.3846040426,-1.0748585734 C,0,0.3943546535,2.0490192994,1.5966036882 H,0,2.499592597,2.1435720862,1.3535926936 H,0,0.4465026044,2.1386604199,2.6675944675 H,0,-0.5437512535,2.3658432558,1.1799699178 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0759 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6765 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.6766 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7767 calculate D2E/DX2 analytically ! ! R8 R(2,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.02 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.4569 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.3918 calculate D2E/DX2 analytically ! ! R14 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R15 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.02 calculate D2E/DX2 analytically ! ! R18 R(3,12) 2.392 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.4568 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.3921 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.7767 calculate D2E/DX2 analytically ! ! R22 R(7,13) 2.4568 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.7768 calculate D2E/DX2 analytically ! ! R24 R(8,13) 2.3919 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4948 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1934 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.1929 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.0093 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.8691 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 113.8143 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0096 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8666 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0092 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8151 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8681 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4959 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1923 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1931 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 119.0089 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 118.868 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.815 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 177.7706 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -35.8274 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 18.0888 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,8) 164.4908 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -177.7754 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,5) 35.8263 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,4) -18.0935 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,5) -164.4918 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -177.7746 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -18.0921 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 35.8238 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -164.4937 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 177.7736 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) -35.8257 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 18.0913 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 164.492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045711 -0.089633 0.025414 2 6 0 0.068048 0.064653 1.405955 3 6 0 1.204132 0.082298 -0.722047 4 1 0 1.152204 -0.007350 -1.793038 5 1 0 2.142113 -0.234638 -0.305216 6 1 0 -0.901152 -0.012046 -0.479453 7 1 0 -0.850105 -0.038374 1.957444 8 1 0 0.938453 -0.253338 1.949367 9 1 0 2.448087 2.169931 -1.083282 10 6 0 1.530053 2.066755 -0.531624 11 6 0 1.552619 2.221054 0.848910 12 1 0 0.659495 2.384604 -1.074859 13 6 0 0.394355 2.049019 1.596604 14 1 0 2.499593 2.143572 1.353593 15 1 0 0.446503 2.138660 2.667594 16 1 0 -0.543751 2.365843 1.179970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 1.389315 2.412341 0.000000 4 H 2.130227 3.378482 1.075991 0.000000 5 H 2.127262 2.705444 1.074246 1.801442 0.000000 6 H 1.075853 2.121319 2.121314 2.437581 3.056365 7 H 2.130224 1.075992 3.378479 4.251626 3.756530 8 H 2.127295 1.074253 2.705492 3.756568 2.555835 9 H 3.479403 4.036469 2.456852 2.631277 2.545772 10 C 2.676484 3.146440 2.020037 2.456796 2.392130 11 C 2.878922 2.676624 2.676495 3.479369 2.776677 12 H 2.776541 3.447669 2.392011 2.545582 3.106595 13 C 2.676569 2.020033 3.146406 4.036417 3.447705 14 H 3.573905 3.199540 3.199273 4.042673 2.921527 15 H 3.479517 2.456923 4.036371 5.000062 4.164762 16 H 2.776658 2.391829 3.447802 4.164984 4.022704 6 7 8 9 10 6 H 0.000000 7 H 2.437574 0.000000 8 H 3.056393 1.801448 0.000000 9 H 4.042652 5.000069 4.165115 0.000000 10 C 3.199202 4.036357 3.447918 1.075992 0.000000 11 C 3.573832 3.479503 2.776837 2.130222 1.389314 12 H 2.921311 4.164682 4.022747 1.801449 1.074245 13 C 3.199428 2.456846 2.391931 3.378494 2.412360 14 H 4.424004 4.043018 2.921863 2.437561 2.121308 15 H 4.042971 2.631536 2.545491 4.251634 3.378498 16 H 2.921605 2.545305 3.106286 3.756566 2.705489 11 12 13 14 15 11 C 0.000000 12 H 2.127276 0.000000 13 C 1.389322 2.705481 0.000000 14 H 1.075857 3.056375 2.121325 0.000000 15 H 2.130233 3.756569 1.076000 2.437581 0.000000 16 H 2.127283 2.555857 1.074246 3.056385 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412419 -0.000254 -0.277645 2 6 0 -0.977057 1.206045 0.256677 3 6 0 -0.976618 -1.206296 0.256898 4 1 0 -1.300280 -2.126042 -0.198150 5 1 0 -0.822478 -1.277893 1.317614 6 1 0 -1.804286 -0.000422 -1.279593 7 1 0 -1.300993 2.125584 -0.198593 8 1 0 -0.822945 1.277942 1.317384 9 1 0 1.300981 -2.125652 0.198159 10 6 0 0.976989 -1.206019 -0.256881 11 6 0 1.412449 0.000166 0.277614 12 1 0 0.822730 -1.277687 -1.317575 13 6 0 0.976663 1.206341 -0.256661 14 1 0 1.804413 0.000118 1.279528 15 1 0 1.300400 2.125982 0.198565 16 1 0 0.822415 1.278170 -1.317346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907077 4.0345724 2.4719718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677105671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: Chair_opt1-b.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322440 A.U. after 1 cycles Convg = 0.1496D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33720 -0.28100 Alpha virt. eigenvalues -- 0.14407 0.20690 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34115 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41866 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57351 0.88002 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12130 1.14702 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28944 1.29573 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48857 1.61263 1.62732 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95866 2.00065 2.28240 2.30833 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303846 0.438453 0.438440 -0.044466 -0.049732 0.407687 2 C 0.438453 5.373322 -0.112874 0.003386 0.000554 -0.042375 3 C 0.438440 -0.112874 5.373322 0.387634 0.397082 -0.042376 4 H -0.044466 0.003386 0.387634 0.471745 -0.024078 -0.002378 5 H -0.049732 0.000554 0.397082 -0.024078 0.474412 0.002274 6 H 0.407687 -0.042375 -0.042376 -0.002378 0.002274 0.468736 7 H -0.044468 0.387637 0.003386 -0.000062 -0.000042 -0.002378 8 H -0.049726 0.397082 0.000554 -0.000042 0.001856 0.002274 9 H 0.001085 0.000187 -0.010558 -0.000293 -0.000563 -0.000016 10 C -0.055869 -0.018446 0.093305 -0.010562 -0.021020 0.000216 11 C -0.052689 -0.055848 -0.055865 0.001085 -0.006395 0.000010 12 H -0.006397 0.000461 -0.021029 -0.000563 0.000960 0.000398 13 C -0.055860 0.093283 -0.018447 0.000187 0.000461 0.000217 14 H 0.000010 0.000217 0.000216 -0.000016 0.000398 0.000004 15 H 0.001085 -0.010555 0.000187 0.000000 -0.000011 -0.000016 16 H -0.006397 -0.021038 0.000461 -0.000011 -0.000005 0.000398 7 8 9 10 11 12 1 C -0.044468 -0.049726 0.001085 -0.055869 -0.052689 -0.006397 2 C 0.387637 0.397082 0.000187 -0.018446 -0.055848 0.000461 3 C 0.003386 0.000554 -0.010558 0.093305 -0.055865 -0.021029 4 H -0.000062 -0.000042 -0.000293 -0.010562 0.001085 -0.000563 5 H -0.000042 0.001856 -0.000563 -0.021020 -0.006395 0.000960 6 H -0.002378 0.002274 -0.000016 0.000216 0.000010 0.000398 7 H 0.471753 -0.024079 0.000000 0.000187 0.001085 -0.000011 8 H -0.024079 0.474412 -0.000011 0.000461 -0.006394 -0.000005 9 H 0.000000 -0.000011 0.471740 0.387636 -0.044467 -0.024078 10 C 0.000187 0.000461 0.387636 5.373316 0.438438 0.397084 11 C 0.001085 -0.006394 -0.044467 0.438438 5.303822 -0.049730 12 H -0.000011 -0.000005 -0.024078 0.397084 -0.049730 0.474414 13 C -0.010559 -0.021031 0.003385 -0.112864 0.438451 0.000554 14 H -0.000016 0.000398 -0.002378 -0.042377 0.407686 0.002274 15 H -0.000293 -0.000564 -0.000062 0.003385 -0.044467 -0.000042 16 H -0.000565 0.000961 -0.000042 0.000555 -0.049729 0.001856 13 14 15 16 1 C -0.055860 0.000010 0.001085 -0.006397 2 C 0.093283 0.000217 -0.010555 -0.021038 3 C -0.018447 0.000216 0.000187 0.000461 4 H 0.000187 -0.000016 0.000000 -0.000011 5 H 0.000461 0.000398 -0.000011 -0.000005 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010559 -0.000016 -0.000293 -0.000565 8 H -0.021031 0.000398 -0.000564 0.000961 9 H 0.003385 -0.002378 -0.000062 -0.000042 10 C -0.112864 -0.042377 0.003385 0.000555 11 C 0.438451 0.407686 -0.044467 -0.049729 12 H 0.000554 0.002274 -0.000042 0.001856 13 C 5.373328 -0.042374 0.387638 0.397084 14 H -0.042374 0.468738 -0.002378 0.002274 15 H 0.387638 -0.002378 0.471750 -0.024079 16 H 0.397084 0.002274 -0.024079 0.474418 Mulliken atomic charges: 1 1 C -0.225001 2 C -0.433446 3 C -0.433440 4 H 0.218435 5 H 0.223848 6 H 0.207323 7 H 0.218425 8 H 0.223855 9 H 0.218434 10 C -0.433445 11 C -0.224994 12 H 0.223853 13 C -0.433453 14 H 0.207323 15 H 0.218421 16 H 0.223859 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017678 2 C 0.008835 3 C 0.008844 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008843 11 C -0.017671 12 H 0.000000 13 C 0.008827 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212609 2 C 0.084248 3 C 0.084257 4 H 0.018063 5 H -0.009743 6 H 0.027468 7 H 0.018053 8 H -0.009734 9 H 0.018067 10 C 0.084249 11 C -0.212591 12 H -0.009742 13 C 0.084228 14 H 0.027466 15 H 0.018056 16 H -0.009738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185140 2 C 0.092566 3 C 0.092577 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092575 11 C -0.185125 12 H 0.000000 13 C 0.092547 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6415 ZZ= -36.8776 XY= -0.0014 XZ= 2.0258 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3235 ZZ= 2.0874 XY= -0.0014 XZ= 2.0258 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0012 ZZZ= 0.0001 XYY= 0.0002 XXY= -0.0009 XXZ= 0.0011 XZZ= -0.0008 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5650 YYYY= -308.2117 ZZZZ= -86.4983 XXXY= -0.0093 XXXZ= 13.2371 YYYX= -0.0027 YYYZ= 0.0019 ZZZX= 2.6554 ZZZY= 0.0006 XXYY= -111.4688 XXZZ= -73.4525 YYZZ= -68.8291 XXYZ= 0.0007 YYXZ= 4.0246 ZZXY= -0.0004 N-N= 2.317677105671D+02 E-N=-1.001876145939D+03 KE= 2.312267462287D+02 Exact polarizability: 64.164 -0.001 70.932 5.811 0.001 49.761 Approx polarizability: 63.878 -0.001 69.180 7.405 0.001 45.876 Full mass-weighted force constant matrix: Low frequencies --- -817.9842 -3.3850 0.0006 0.0006 0.0007 0.8075 Low frequencies --- 4.3843 209.6048 396.2136 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0565985 2.5578572 0.4528836 Diagonal vibrational hyperpolarizability: 0.0016469 -0.0020521 -0.0002746 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9842 209.6048 396.2136 Red. masses -- 9.8858 2.2188 6.7663 Frc consts -- 3.8972 0.0574 0.6258 IR Inten -- 5.8840 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.8628 Depolar (P) -- 0.6266 0.4876 0.3856 Depolar (U) -- 0.7704 0.6555 0.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2936 422.0661 497.1020 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0000 6.3532 0.0000 Raman Activ -- 17.2016 0.0000 3.8786 Depolar (P) -- 0.7500 0.7243 0.5418 Depolar (U) -- 0.8571 0.8401 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1804 574.9470 876.2486 Red. masses -- 1.5773 2.6376 1.6034 Frc consts -- 0.2593 0.5137 0.7253 IR Inten -- 1.2948 0.0000 172.1480 Raman Activ -- 0.0000 36.2567 0.0019 Depolar (P) -- 0.7305 0.7496 0.7224 Depolar (U) -- 0.8443 0.8569 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7094 905.3692 909.7187 Red. masses -- 1.3914 1.1817 1.1449 Frc consts -- 0.6301 0.5707 0.5582 IR Inten -- 0.0327 30.2312 0.0002 Raman Activ -- 9.7439 0.0000 0.7413 Depolar (P) -- 0.7219 0.7497 0.7500 Depolar (U) -- 0.8385 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 3 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 10 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.30 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 16 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2263 1087.0609 1097.0831 Red. masses -- 1.2974 1.9477 1.2735 Frc consts -- 0.7941 1.3561 0.9031 IR Inten -- 3.4613 0.0000 38.2955 Raman Activ -- 0.0000 36.5510 0.0000 Depolar (P) -- 0.1708 0.1282 0.5607 Depolar (U) -- 0.2918 0.2272 0.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 2 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 4 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4838 1135.2813 1137.4920 Red. masses -- 1.0523 1.7028 1.0262 Frc consts -- 0.7604 1.2931 0.7823 IR Inten -- 0.0000 4.3116 2.7813 Raman Activ -- 3.5665 0.0000 0.0000 Depolar (P) -- 0.7500 0.5855 0.2740 Depolar (U) -- 0.8571 0.7386 0.4301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9871 1222.1096 1247.5364 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0106 12.6834 7.7034 Depolar (P) -- 0.6656 0.0870 0.7500 Depolar (U) -- 0.7992 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 3 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 12 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.3334 1367.7630 1391.5258 Red. masses -- 1.3421 1.4595 1.8714 Frc consts -- 1.2700 1.6087 2.1350 IR Inten -- 6.2112 2.9410 0.0000 Raman Activ -- 0.0000 0.0000 23.9046 Depolar (P) -- 0.6170 0.7103 0.2111 Depolar (U) -- 0.7631 0.8306 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7919 1414.4034 1575.1579 Red. masses -- 1.3658 1.9618 1.4008 Frc consts -- 1.6039 2.3123 2.0478 IR Inten -- 0.0000 1.1692 4.9001 Raman Activ -- 26.1045 0.0001 0.0000 Depolar (P) -- 0.7500 0.7483 0.7440 Depolar (U) -- 0.8571 0.8560 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 3 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9320 1677.6787 1679.4417 Red. masses -- 1.2444 1.4317 1.2230 Frc consts -- 1.8909 2.3742 2.0323 IR Inten -- 0.0000 0.1995 11.5437 Raman Activ -- 18.2951 0.0000 0.0000 Depolar (P) -- 0.7500 0.6927 0.7468 Depolar (U) -- 0.8571 0.8184 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6847 1731.8600 3299.1659 Red. masses -- 1.2184 2.5142 1.0604 Frc consts -- 2.0277 4.4430 6.8005 IR Inten -- 0.0000 0.0000 19.0012 Raman Activ -- 18.7579 3.3049 0.0925 Depolar (P) -- 0.7470 0.7500 0.7460 Depolar (U) -- 0.8552 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 3 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 5 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 9 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.31 0.16 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 12 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.34 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 34 35 36 A A A Frequencies -- 3299.6483 3303.9679 3306.0135 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8393 6.8072 IR Inten -- 0.0357 0.0034 42.1428 Raman Activ -- 48.5950 149.0162 0.0098 Depolar (P) -- 0.7500 0.2688 0.3594 Depolar (U) -- 0.8571 0.4237 0.5287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.33 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.06 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.10 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 9 1 -0.11 0.33 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.06 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8396 3319.4190 3372.4327 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0348 7.4690 IR Inten -- 26.5480 0.0003 6.2574 Raman Activ -- 0.0037 320.0693 0.0023 Depolar (P) -- 0.1059 0.1415 0.6322 Depolar (U) -- 0.1915 0.2479 0.7747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 12 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0650 3378.4220 3382.9402 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4886 7.4992 IR Inten -- 0.0001 0.0009 43.2880 Raman Activ -- 124.9159 93.2068 0.0018 Depolar (P) -- 0.6431 0.7500 0.7388 Depolar (U) -- 0.7828 0.8571 0.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.12919 447.31908 730.08162 X 0.99990 -0.00009 0.01382 Y 0.00009 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19363 0.11864 Rotational constants (GHZ): 4.59071 4.03457 2.47197 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.3 (Joules/Mol) 95.77302 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 570.06 603.27 607.26 715.22 (Kelvin) 759.93 827.22 1260.72 1261.39 1302.62 1308.88 1466.44 1564.04 1578.46 1593.42 1633.41 1636.60 1676.15 1758.34 1794.92 1823.41 1967.90 2002.09 2031.25 2035.01 2266.30 2310.58 2413.80 2416.34 2418.13 2491.76 4746.76 4747.45 4753.67 4756.61 4772.19 4775.90 4852.17 4860.28 4860.79 4867.29 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811752D-57 -57.090576 -131.455910 Total V=0 0.129256D+14 13.111452 30.190233 Vib (Bot) 0.216530D-69 -69.664482 -160.408398 Vib (Bot) 1 0.947725D+00 -0.023318 -0.053691 Vib (Bot) 2 0.451092D+00 -0.345734 -0.796083 Vib (Bot) 3 0.419000D+00 -0.377786 -0.869884 Vib (Bot) 4 0.415366D+00 -0.381569 -0.878596 Vib (Bot) 5 0.331472D+00 -0.479553 -1.104212 Vib (Bot) 6 0.303305D+00 -0.518120 -1.193016 Vib (Bot) 7 0.266377D+00 -0.574503 -1.322843 Vib (V=0) 0.344783D+01 0.537546 1.237745 Vib (V=0) 1 0.157153D+01 0.196324 0.452052 Vib (V=0) 2 0.117341D+01 0.069451 0.159916 Vib (V=0) 3 0.115235D+01 0.061585 0.141804 Vib (V=0) 4 0.115002D+01 0.060706 0.139781 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108480D+01 0.035351 0.081398 Vib (V=0) 7 0.106653D+01 0.027973 0.064411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128265D+06 5.108108 11.761854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008284 -0.000002042 0.000010327 2 6 0.000021851 -0.000036353 -0.000016971 3 6 -0.000020595 -0.000030987 0.000013534 4 1 -0.000009013 -0.000001449 -0.000002513 5 1 0.000003917 0.000008975 -0.000002586 6 1 0.000002992 0.000001189 0.000002209 7 1 -0.000005513 0.000000969 -0.000005632 8 1 -0.000006164 -0.000003134 -0.000003241 9 1 0.000005938 -0.000000455 0.000005331 10 6 -0.000004281 0.000023187 0.000025446 11 6 -0.000012947 -0.000003552 0.000006847 12 1 0.000002640 -0.000000697 -0.000002930 13 6 0.000009954 0.000039625 -0.000028351 14 1 -0.000005567 -0.000000137 -0.000002072 15 1 0.000006521 -0.000005390 -0.000004339 16 1 0.000001983 0.000010251 0.000004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039625 RMS 0.000013233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028695 RMS 0.000008967 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04849 0.00906 0.01079 0.01356 0.01402 Eigenvalues --- 0.01687 0.02146 0.02460 0.02622 0.03275 Eigenvalues --- 0.03313 0.03570 0.04144 0.04701 0.04984 Eigenvalues --- 0.06340 0.08509 0.11860 0.12429 0.12485 Eigenvalues --- 0.12582 0.12835 0.13406 0.13816 0.15952 Eigenvalues --- 0.16600 0.19615 0.22716 0.32717 0.35555 Eigenvalues --- 0.35903 0.36349 0.36758 0.37530 0.38666 Eigenvalues --- 0.39099 0.39294 0.39769 0.40596 0.48467 Eigenvalues --- 0.50262 0.512831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14104 -0.14051 0.00017 0.13809 -0.05670 R6 R7 R8 R9 R10 1 -0.12553 0.05010 0.01601 0.01099 -0.13196 R11 R12 R13 R14 R15 1 -0.37312 -0.19164 -0.09409 -0.01770 -0.01212 R16 R17 R18 R19 R20 1 0.20392 0.39444 0.09493 0.21380 0.08950 R21 R22 R23 R24 R25 1 -0.02086 -0.19828 0.05061 -0.08947 -0.01630 R26 R27 R28 R29 R30 1 -0.13618 -0.01129 0.14083 -0.00025 0.01565 R31 A1 A2 A3 A4 1 0.01126 0.00302 -0.02224 0.02005 -0.06495 A5 A6 A7 A8 A9 1 -0.06715 -0.01704 0.06966 0.06610 0.02204 A10 A11 A12 A13 A14 1 0.06420 0.01647 0.06637 -0.00693 0.02289 A15 A16 A17 A18 D1 1 -0.01835 -0.06234 -0.06820 -0.01757 0.17089 D2 D3 D4 D5 D6 1 -0.10783 0.16433 -0.11439 0.17501 -0.12117 D7 D8 D9 D10 D11 1 0.17318 -0.12300 0.17236 0.16126 -0.10233 D12 D13 D14 D15 D16 1 -0.11343 0.15993 -0.11705 0.16285 -0.11414 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021002 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R2 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R3 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R4 5.05782 0.00000 0.00000 0.00052 0.00052 5.05834 R5 5.24690 0.00001 0.00000 0.00063 0.00063 5.24753 R6 5.05798 -0.00001 0.00000 0.00036 0.00036 5.05834 R7 5.24712 0.00000 0.00000 0.00041 0.00041 5.24753 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 5.05809 -0.00001 0.00000 0.00026 0.00026 5.05834 R11 3.81731 0.00002 0.00000 0.00075 0.00075 3.81806 R12 4.64291 0.00000 0.00000 0.00040 0.00040 4.64331 R13 4.51990 0.00002 0.00000 0.00080 0.00080 4.52070 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 4.64278 0.00001 0.00000 0.00053 0.00053 4.64331 R17 3.81732 0.00001 0.00000 0.00075 0.00075 3.81806 R18 4.52025 0.00000 0.00000 0.00045 0.00045 4.52070 R19 4.64267 0.00001 0.00000 0.00064 0.00064 4.64331 R20 4.52047 -0.00001 0.00000 0.00023 0.00023 4.52070 R21 5.24716 0.00001 0.00000 0.00037 0.00037 5.24753 R22 4.64277 0.00001 0.00000 0.00054 0.00054 4.64331 R23 5.24746 0.00000 0.00000 0.00007 0.00007 5.24753 R24 4.52009 0.00001 0.00000 0.00060 0.00060 4.52070 R25 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R27 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R28 2.62544 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.10303 0.00000 0.00000 0.00011 0.00011 2.10314 A2 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06283 A3 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A4 2.07710 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A5 2.07466 0.00001 0.00000 0.00009 0.00009 2.07474 A6 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A7 2.07711 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A8 2.07461 0.00001 0.00000 0.00013 0.00013 2.07474 A9 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 A10 2.07710 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A11 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A12 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A13 2.10305 -0.00001 0.00000 0.00009 0.00009 2.10314 A14 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A15 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A16 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A17 2.07464 0.00001 0.00000 0.00011 0.00011 2.07474 A18 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 D1 3.10268 -0.00001 0.00000 0.00000 0.00000 3.10268 D2 -0.62531 0.00000 0.00000 0.00027 0.00027 -0.62503 D3 0.31571 0.00000 0.00000 -0.00014 -0.00014 0.31556 D4 2.87091 0.00000 0.00000 0.00013 0.00013 2.87103 D5 -3.10277 0.00001 0.00000 0.00008 0.00008 -3.10268 D6 0.62529 0.00000 0.00000 -0.00026 -0.00026 0.62503 D7 -0.31579 0.00000 0.00000 0.00023 0.00023 -0.31556 D8 -2.87092 -0.00001 0.00000 -0.00011 -0.00011 -2.87103 D9 -3.10275 0.00001 0.00000 0.00007 0.00007 -3.10268 D10 -0.31577 0.00000 0.00000 0.00020 0.00020 -0.31556 D11 0.62524 0.00000 0.00000 -0.00021 -0.00021 0.62503 D12 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D13 3.10273 -0.00001 0.00000 -0.00005 -0.00005 3.10268 D14 -0.62528 0.00000 0.00000 0.00025 0.00025 -0.62503 D15 0.31575 0.00000 0.00000 -0.00019 -0.00019 0.31556 D16 2.87093 0.00000 0.00000 0.00011 0.00011 2.87103 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.720764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0759 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,13) 2.6766 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R8 R(2,7) 1.076 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R11 R(2,13) 2.02 -DE/DX = 0.0 ! ! R12 R(2,15) 2.4569 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3918 -DE/DX = 0.0 ! ! R14 R(3,4) 1.076 -DE/DX = 0.0 ! ! R15 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R16 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R17 R(3,10) 2.02 -DE/DX = 0.0 ! ! R18 R(3,12) 2.392 -DE/DX = 0.0 ! ! R19 R(4,10) 2.4568 -DE/DX = 0.0 ! ! R20 R(5,10) 2.3921 -DE/DX = 0.0 ! ! R21 R(5,11) 2.7767 -DE/DX = 0.0 ! ! R22 R(7,13) 2.4568 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7768 -DE/DX = 0.0 ! ! R24 R(8,13) 2.3919 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R28 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R30 R(13,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4948 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1934 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.1929 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.0093 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.8691 -DE/DX = 0.0 ! ! A6 A(7,2,8) 113.8143 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0096 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8666 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0092 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8151 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8681 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4959 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1923 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1931 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0089 -DE/DX = 0.0 ! ! A17 A(11,13,16) 118.868 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.815 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 177.7706 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -35.8274 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 18.0888 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 164.4908 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -177.7754 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 35.8263 -DE/DX = 0.0 ! ! D7 D(6,1,3,4) -18.0935 -DE/DX = 0.0 ! ! D8 D(6,1,3,5) -164.4918 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7746 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0921 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8238 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4937 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 177.7736 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -35.8257 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 18.0913 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:06:16 2011.