Entering Link 1 = C:\G03W\l1.exe PID= 4192. 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 19-Feb-2009 ****************************************** %chk=jban_chair_ts_guess_optfreq.chk %mem=500MB %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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 4 B4 1 A3 3 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 5 B8 4 A7 1 D6 0 C 5 B9 4 A8 1 D7 0 H 10 B10 5 A9 4 D8 0 C 10 B11 5 A10 4 D9 0 C 12 B12 10 A11 5 D10 0 H 12 B13 10 A12 5 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.07398 B2 1.07223 B3 1.38855 B4 1.38855 B5 1.07398 B6 1.07223 B7 1.07564 B8 4.15474 B9 3.47585 B10 1.07398 B11 1.38855 B12 1.38855 B13 1.07564 B14 1.07398 B15 1.07223 A1 117.4591 A2 121.41969 A3 124.30539 A4 121.12121 A5 121.41969 A6 117.8473 A7 47.22939 A8 46.4675 A9 103.99881 A10 41.03216 A11 124.30539 A12 117.8473 A13 121.12121 A14 121.41969 D1 -180. D2 180. D3 0. D4 -180. D5 -180. D6 -43.55039 D7 -60.73531 D8 -48.93587 D9 -170.59951 D10 74.73345 D11 -105.26643 D12 0. D13 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4432 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.2112 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.609 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4402 calculate D2E/DX2 analytically ! ! R8 R(1,14) 2.786 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.465 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.5104 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3603 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7131 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.4128 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.4806 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.6791 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.5939 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.3124 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.7908 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.8232 calculate D2E/DX2 analytically ! ! R24 R(5,16) 2.3393 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.6672 calculate D2E/DX2 analytically ! ! R26 R(6,13) 2.7067 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.5639 calculate D2E/DX2 analytically ! ! R28 R(8,13) 2.8125 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.074 calculate D2E/DX2 analytically ! ! R31 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.3885 calculate D2E/DX2 analytically ! ! R33 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.3054 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.1212 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 121.4197 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 121.1212 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 121.4197 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -179.9999 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 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 1 0 0.000000 0.000000 1.073983 3 1 0 0.951429 0.000000 -0.494420 4 6 0 -1.188703 0.000000 -0.717672 5 6 0 -2.451490 0.000000 -0.140232 6 1 0 -2.573959 0.000000 0.926746 7 1 0 -3.340333 0.000000 -0.739920 8 1 0 -1.127274 0.000000 -1.791560 9 1 0 1.033560 -2.101359 0.696761 10 6 0 0.238004 -2.198316 -0.015530 11 1 0 0.509474 -2.335398 -1.045555 12 6 0 -1.093501 -2.149004 0.375280 13 6 0 -2.169318 -2.267634 -0.494554 14 1 0 -1.305513 -2.009748 1.420588 15 1 0 -2.018110 -2.408178 -1.548511 16 1 0 -3.180878 -2.222713 -0.141856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 C 2.455497 2.735712 3.421302 1.388549 0.000000 6 H 2.735712 2.578166 3.801062 2.150126 1.073983 7 H 3.421302 3.801062 4.298778 2.151745 1.072226 8 H 2.116704 3.079300 2.450220 1.075644 2.116704 9 H 2.443242 2.371972 2.416892 3.369685 4.154737 10 C 2.211217 2.465011 2.360277 2.713133 3.475848 11 H 2.608990 3.194697 2.439909 2.906096 3.878273 12 C 2.440246 2.510408 3.091332 2.412846 2.593859 13 C 3.176899 3.508335 3.857619 2.480635 2.312429 14 H 2.785950 2.421484 3.577726 2.936815 2.790790 15 H 3.502852 4.092623 3.965928 2.679091 2.823188 16 H 3.883112 4.066534 4.705392 3.039865 2.339330 6 7 8 9 10 6 H 0.000000 7 H 1.834422 0.000000 8 H 3.079300 2.450220 0.000000 9 H 4.181243 5.060701 3.908536 0.000000 10 C 3.691559 4.261670 3.138608 1.072226 0.000000 11 H 4.341844 4.513148 2.947804 1.834422 1.073983 12 C 2.667225 3.303051 3.051976 2.151745 1.388549 13 C 2.706657 2.563912 2.812516 3.421302 2.455497 14 H 2.427328 3.584323 3.793250 2.450220 2.116704 15 H 3.497883 2.863811 2.579144 3.801062 2.735712 16 H 2.539826 2.307284 3.446632 4.298778 3.421302 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 C 2.735712 1.388549 0.000000 14 H 3.079300 1.075644 2.116704 0.000000 15 H 2.578166 2.150126 1.073983 3.079300 0.000000 16 H 3.801062 2.151745 1.072226 2.450220 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379553 -1.522764 -0.116825 2 1 0 0.543062 -1.517101 -1.178273 3 1 0 1.102522 -2.028918 0.492102 4 6 0 -0.727023 -0.897423 0.442198 5 6 0 -1.698580 -0.226044 -0.288141 6 1 0 -1.638888 -0.155601 -1.358148 7 1 0 -2.535613 0.241217 0.192182 8 1 0 -0.838979 -0.935597 1.511318 9 1 0 2.450551 -0.283212 -0.496177 10 6 0 1.725293 0.216346 0.115469 11 1 0 1.867851 0.183545 1.179443 12 6 0 0.641908 0.881271 -0.443296 13 6 0 -0.331150 1.546716 0.290467 14 1 0 0.550426 0.880839 -1.515043 15 1 0 -0.291326 1.580375 1.363184 16 1 0 -1.149612 2.045834 -0.189813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6409359 3.9561842 2.5377462 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 232.1792913640 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) = -231.540748644 A.U. after 14 cycles Convg = 0.3261D-08 -V/T = 2.0014 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. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 71.02 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 -- -11.18179 -11.17606 -11.16172 -11.16125 -11.15714 Alpha occ. eigenvalues -- -11.15425 -1.10364 -1.02560 -0.94948 -0.87434 Alpha occ. eigenvalues -- -0.76266 -0.75829 -0.65012 -0.64004 -0.61132 Alpha occ. eigenvalues -- -0.58541 -0.54464 -0.51738 -0.50942 -0.49490 Alpha occ. eigenvalues -- -0.49250 -0.28482 -0.26249 Alpha virt. eigenvalues -- 0.11536 0.21034 0.26210 0.26468 0.27651 Alpha virt. eigenvalues -- 0.30053 0.32070 0.33895 0.36512 0.37782 Alpha virt. eigenvalues -- 0.38249 0.38710 0.43626 0.52686 0.55067 Alpha virt. eigenvalues -- 0.57636 0.61390 0.87623 0.88253 0.91593 Alpha virt. eigenvalues -- 0.95165 0.96550 1.01630 1.04014 1.05741 Alpha virt. eigenvalues -- 1.07190 1.08936 1.10531 1.13291 1.18241 Alpha virt. eigenvalues -- 1.22528 1.29557 1.30024 1.32571 1.35235 Alpha virt. eigenvalues -- 1.35640 1.38174 1.40746 1.41775 1.43075 Alpha virt. eigenvalues -- 1.47884 1.55167 1.58500 1.64968 1.74543 Alpha virt. eigenvalues -- 1.81220 1.84886 2.08895 2.19407 2.30622 Alpha virt. eigenvalues -- 2.64016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408356 0.401496 0.394779 0.457424 -0.093863 0.001809 2 H 0.401496 0.471414 -0.020156 -0.052993 0.001898 0.001405 3 H 0.394779 -0.020156 0.452151 -0.045309 0.002420 0.000011 4 C 0.457424 -0.052993 -0.045309 5.393511 0.485451 -0.051018 5 C -0.093863 0.001898 0.002420 0.485451 5.316854 0.394304 6 H 0.001809 0.001405 0.000011 -0.051018 0.394304 0.458473 7 H 0.002348 0.000017 -0.000043 -0.045096 0.390340 -0.020824 8 H -0.037146 0.001860 -0.001423 0.405850 -0.038461 0.001825 9 H -0.008505 -0.000281 -0.001222 0.000916 0.000015 -0.000002 10 C 0.052826 -0.014283 -0.008264 -0.048720 -0.008944 0.000222 11 H -0.007146 0.000573 -0.000563 0.000192 0.000157 0.000004 12 C -0.091943 -0.004683 -0.000129 -0.157797 -0.061488 -0.001069 13 C -0.029042 0.000758 0.000204 -0.090128 0.025681 -0.005272 14 H -0.000027 0.000548 0.000054 0.000546 -0.000051 0.000935 15 H 0.000592 0.000000 0.000001 -0.000134 -0.003307 0.000190 16 H 0.000198 -0.000011 -0.000001 -0.001376 -0.007956 -0.000229 7 8 9 10 11 12 1 C 0.002348 -0.037146 -0.008505 0.052826 -0.007146 -0.091943 2 H 0.000017 0.001860 -0.000281 -0.014283 0.000573 -0.004683 3 H -0.000043 -0.001423 -0.001222 -0.008264 -0.000563 -0.000129 4 C -0.045096 0.405850 0.000916 -0.048720 0.000192 -0.157797 5 C 0.390340 -0.038461 0.000015 -0.008944 0.000157 -0.061488 6 H -0.020824 0.001825 -0.000002 0.000222 0.000004 -0.001069 7 H 0.448002 -0.001326 0.000000 -0.000007 0.000001 0.000774 8 H -0.001326 0.447845 0.000005 0.000721 0.000309 0.000676 9 H 0.000000 0.000005 0.453726 0.392562 -0.020310 -0.047049 10 C -0.000007 0.000721 0.392562 5.332011 0.396315 0.448456 11 H 0.000001 0.000309 -0.020310 0.396315 0.456079 -0.050861 12 C 0.000774 0.000676 -0.047049 0.448456 -0.050861 5.418130 13 C -0.003537 0.000587 0.002403 -0.092485 0.001758 0.498416 14 H 0.000042 0.000025 -0.001257 -0.039825 0.001847 0.405267 15 H 0.000078 0.000350 0.000013 0.001299 0.001495 -0.052584 16 H -0.001232 0.000045 -0.000045 0.002379 0.000010 -0.046904 13 14 15 16 1 C -0.029042 -0.000027 0.000592 0.000198 2 H 0.000758 0.000548 0.000000 -0.000011 3 H 0.000204 0.000054 0.000001 -0.000001 4 C -0.090128 0.000546 -0.000134 -0.001376 5 C 0.025681 -0.000051 -0.003307 -0.007956 6 H -0.005272 0.000935 0.000190 -0.000229 7 H -0.003537 0.000042 0.000078 -0.001232 8 H 0.000587 0.000025 0.000350 0.000045 9 H 0.002403 -0.001257 0.000013 -0.000045 10 C -0.092485 -0.039825 0.001299 0.002379 11 H 0.001758 0.001847 0.001495 0.000010 12 C 0.498416 0.405267 -0.052584 -0.046904 13 C 5.360054 -0.037536 0.398216 0.395931 14 H -0.037536 0.451478 0.001880 -0.001301 15 H 0.398216 0.001880 0.465041 -0.020554 16 H 0.395931 -0.001301 -0.020554 0.458895 Mulliken atomic charges: 1 1 C -0.452157 2 H 0.212439 3 H 0.227489 4 C -0.251320 5 C -0.403050 6 H 0.219237 7 H 0.230464 8 H 0.218260 9 H 0.229031 10 C -0.414262 11 H 0.220141 12 C -0.257213 13 C -0.426008 14 H 0.217375 15 H 0.207422 16 H 0.222150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012228 2 H 0.000000 3 H 0.000000 4 C -0.033060 5 C 0.046651 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.034911 11 H 0.000000 12 C -0.039838 13 C 0.003565 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.055965 2 H 0.023745 3 H 0.067118 4 C -0.238847 5 C 0.090112 6 H 0.019573 7 H 0.050903 8 H 0.029486 9 H 0.048037 10 C 0.073347 11 H 0.021697 12 C -0.176514 13 C -0.077550 14 H 0.032250 15 H 0.018722 16 H 0.073888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.034897 2 H 0.000000 3 H 0.000000 4 C -0.209361 5 C 0.160588 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.143080 11 H 0.000000 12 C -0.144264 13 C 0.015060 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.2090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1111 Y= 0.0379 Z= -0.0024 Tot= 0.1174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7797 YY= -45.1554 ZZ= -35.6470 XY= -5.4062 XZ= 0.4569 YZ= 0.2314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7477 YY= -5.6280 ZZ= 3.8804 XY= -5.4062 XZ= 0.4569 YZ= 0.2314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1798 YYY= 0.3146 ZZZ= 0.0989 XYY= -0.1422 XXY= 0.0927 XXZ= 0.2708 XZZ= 0.2601 YZZ= -0.0426 YYZ= 1.1618 XYZ= 0.5580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.8299 YYYY= -350.8653 ZZZZ= -92.8903 XXXY= -24.0125 XXXZ= -1.4732 YYYX= -22.0742 YYYZ= -1.0783 ZZZX= 1.2699 ZZZY= 0.8253 XXYY= -118.1778 XXZZ= -73.5813 YYZZ= -68.1631 XXYZ= 0.5548 YYXZ= 1.8524 ZZXY= -2.5867 N-N= 2.321792913640D+02 E-N=-1.002544851814D+03 KE= 2.312232778360D+02 Exact polarizability: 85.346 -1.829 73.884 5.851 7.336 53.820 Approx polarizability: 83.205 -7.279 68.197 4.909 5.923 51.001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004528520 -0.028098548 -0.015746581 2 1 0.001205404 0.012812732 -0.002366821 3 1 -0.000837946 0.015427164 -0.000226390 4 6 -0.010849478 0.091550331 0.003953336 5 6 0.035196886 -0.017048911 -0.029358605 6 1 -0.000599914 0.003689692 -0.001576595 7 1 0.001094546 0.007890636 -0.000004683 8 1 -0.000457413 -0.000799909 0.000911120 9 1 -0.000553482 -0.011198293 0.000858538 10 6 -0.024789909 0.039891647 0.007193328 11 1 -0.000504906 -0.006203374 0.001992563 12 6 -0.013291017 -0.104884965 -0.003659027 13 6 0.018050504 0.010185823 0.036237415 14 1 0.000495825 0.000653042 -0.001147364 15 1 -0.000920823 -0.000416581 0.001132220 16 1 0.001290242 -0.013450488 0.001807544 ------------------------------------------------------------------- Cartesian Forces: Max 0.104884965 RMS 0.024155018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040636517 RMS 0.010919079 Search for a saddle point. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04616 0.00016 0.00635 0.01159 0.01304 Eigenvalues --- 0.01587 0.01659 0.01821 0.01972 0.02190 Eigenvalues --- 0.02221 0.02365 0.02492 0.02680 0.03879 Eigenvalues --- 0.04586 0.07981 0.09123 0.10948 0.11499 Eigenvalues --- 0.12050 0.12106 0.12263 0.12499 0.13590 Eigenvalues --- 0.14484 0.17016 0.17758 0.26798 0.33313 Eigenvalues --- 0.35075 0.35481 0.37010 0.37473 0.38392 Eigenvalues --- 0.38884 0.39412 0.39843 0.39973 0.42828 Eigenvalues --- 0.44978 0.515531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00509 -0.00053 -0.14086 0.15259 0.36681 R6 R7 R8 R9 R10 1 0.17133 0.08366 0.06691 0.15261 -0.09283 R11 R12 R13 R14 R15 1 0.10004 0.12733 -0.00052 0.09881 0.04094 R16 R17 R18 R19 R20 1 -0.04540 0.03316 0.01171 0.00460 -0.06879 R21 R22 R23 R24 R25 1 -0.34374 -0.01612 -0.22843 -0.07731 0.02264 R26 R27 R28 R29 R30 1 -0.20379 -0.15817 -0.00158 -0.00552 -0.01045 R31 R32 R33 R34 R35 1 -0.13220 0.12913 -0.00277 0.01282 -0.00149 A1 A2 A3 A4 A5 1 -0.04191 0.04181 0.00010 -0.00658 0.03417 A6 A7 A8 A9 A10 1 -0.02758 -0.02311 0.01120 0.01191 -0.01745 A11 A12 A13 A14 A15 1 -0.00357 0.02102 0.00623 0.02207 -0.02830 A16 A17 A18 D1 D2 1 -0.03052 0.01082 0.01970 0.08435 0.09767 D3 D4 D5 D6 D7 1 -0.24128 -0.22795 0.10497 -0.16436 0.09165 D8 D9 D10 D11 D12 1 -0.17768 -0.18165 -0.20803 0.12521 0.09883 D13 D14 D15 D16 1 0.04801 -0.23815 0.07438 -0.21178 RFO step: Lambda0=1.405103872D-03 Lambda=-5.24814464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02652430 RMS(Int)= 0.00064703 Iteration 2 RMS(Cart)= 0.00054342 RMS(Int)= 0.00036245 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00036245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00292 0.00000 -0.00158 -0.00156 2.02797 R2 2.02621 -0.00380 0.00000 -0.00223 -0.00218 2.02403 R3 2.62398 -0.01958 0.00000 -0.01554 -0.01558 2.60840 R4 4.61706 0.00455 0.00000 0.02029 0.02031 4.63737 R5 4.17859 -0.00235 0.00000 -0.01854 -0.01832 4.16027 R6 4.93028 -0.00478 0.00000 -0.01988 -0.02000 4.91028 R7 4.61140 0.01111 0.00000 0.05536 0.05526 4.66665 R8 5.26468 0.00649 0.00000 0.05971 0.05970 5.32438 R9 4.65820 -0.00326 0.00000 -0.00834 -0.00857 4.64963 R10 4.74398 0.00716 0.00000 0.03250 0.03282 4.77681 R11 4.46028 0.00874 0.00000 0.04375 0.04360 4.50388 R12 2.62398 -0.04029 0.00000 -0.01619 -0.01612 2.60786 R13 2.03267 -0.00629 0.00000 -0.00489 -0.00487 2.02781 R14 5.12708 -0.00075 0.00000 0.00743 0.00773 5.13481 R15 4.55962 0.03167 0.00000 0.11892 0.11852 4.67814 R16 4.68772 0.01062 0.00000 0.04991 0.05003 4.73775 R17 5.06275 0.00352 0.00000 0.02014 0.02029 5.08304 R18 2.02953 0.00290 0.00000 0.00217 0.00232 2.03185 R19 2.02621 -0.00425 0.00000 -0.00072 -0.00069 2.02552 R20 4.90168 0.00302 0.00000 0.01284 0.01292 4.91461 R21 4.36986 0.00207 0.00000 -0.06129 -0.06099 4.30887 R22 5.27383 0.00730 0.00000 0.05180 0.05167 5.32550 R23 5.33505 -0.01267 0.00000 -0.08570 -0.08590 5.24915 R24 4.42069 0.01391 0.00000 0.04364 0.04371 4.46440 R25 5.04033 0.00172 0.00000 0.00575 0.00594 5.04626 R26 5.11484 -0.00903 0.00000 -0.06535 -0.06571 5.04913 R27 4.84509 0.00773 0.00000 -0.00385 -0.00392 4.84117 R28 5.31488 0.01112 0.00000 0.07582 0.07577 5.39065 R29 2.02621 -0.00279 0.00000 -0.00092 -0.00093 2.02528 R30 2.02953 0.00137 0.00000 0.00105 0.00112 2.03065 R31 2.62398 -0.02422 0.00000 -0.01713 -0.01725 2.60672 R32 2.62398 -0.04064 0.00000 -0.01761 -0.01764 2.60634 R33 2.03267 -0.00704 0.00000 -0.00585 -0.00580 2.02687 R34 2.02953 0.00537 0.00000 0.00351 0.00358 2.03311 R35 2.02621 -0.00472 0.00000 -0.00301 -0.00303 2.02318 A1 2.05005 0.00166 0.00000 0.00054 0.00012 2.05017 A2 2.11396 -0.00286 0.00000 -0.00484 -0.00557 2.10840 A3 2.11917 0.00119 0.00000 0.00430 0.00386 2.12304 A4 2.16954 -0.00239 0.00000 -0.00934 -0.01005 2.15948 A5 2.05682 0.00549 0.00000 0.01293 0.01263 2.06945 A6 2.05682 -0.00310 0.00000 -0.00359 -0.00384 2.05298 A7 2.11396 0.00224 0.00000 0.00027 -0.00073 2.11324 A8 2.11917 -0.00312 0.00000 0.00216 0.00132 2.12049 A9 2.05005 0.00088 0.00000 -0.00244 -0.00330 2.04675 A10 2.05005 0.00039 0.00000 -0.00096 -0.00150 2.04855 A11 2.11917 -0.00090 0.00000 0.00067 0.00014 2.11931 A12 2.11396 0.00051 0.00000 0.00029 -0.00023 2.11373 A13 2.16954 0.00173 0.00000 -0.00260 -0.00357 2.16597 A14 2.05682 -0.00002 0.00000 0.00227 0.00194 2.05876 A15 2.05682 -0.00172 0.00000 0.00033 0.00013 2.05695 A16 2.11396 0.00056 0.00000 -0.00337 -0.00426 2.10970 A17 2.11917 -0.00386 0.00000 0.00298 0.00220 2.12138 A18 2.05005 0.00330 0.00000 0.00039 -0.00037 2.04968 D1 0.00000 -0.01514 0.00000 -0.06861 -0.06861 -0.06861 D2 3.14159 -0.00152 0.00000 -0.01321 -0.01306 3.12853 D3 3.14159 -0.00051 0.00000 -0.00668 -0.00665 3.13494 D4 0.00000 0.01311 0.00000 0.04872 0.04889 0.04889 D5 0.00000 0.01538 0.00000 0.07650 0.07643 0.07643 D6 3.14159 0.00590 0.00000 -0.00453 -0.00473 3.13686 D7 3.14159 0.00176 0.00000 0.02110 0.02137 -3.12022 D8 0.00000 -0.00772 0.00000 -0.05993 -0.05979 -0.05979 D9 3.14159 -0.00127 0.00000 -0.00829 -0.00833 3.13326 D10 0.00000 0.01364 0.00000 0.05197 0.05195 0.05195 D11 0.00000 -0.01649 0.00000 -0.07054 -0.07061 -0.07061 D12 -3.14159 -0.00158 0.00000 -0.01027 -0.01034 3.13126 D13 0.00000 0.01393 0.00000 0.06633 0.06631 0.06631 D14 3.14159 0.00703 0.00000 -0.01045 -0.01040 3.13120 D15 3.14159 -0.00098 0.00000 0.00607 0.00609 -3.13551 D16 0.00000 -0.00787 0.00000 -0.07071 -0.07062 -0.07062 Item Value Threshold Converged? Maximum Force 0.040637 0.000450 NO RMS Force 0.010919 0.000300 NO Maximum Displacement 0.068843 0.001800 NO RMS Displacement 0.026555 0.001200 NO Predicted change in Energy=-1.746702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003665 0.000087 -0.005333 2 1 0 -0.021180 0.005449 1.067669 3 1 0 0.954080 0.029618 -0.483925 4 6 0 -1.177173 0.027100 -0.731546 5 6 0 -2.432799 -0.016534 -0.160629 6 1 0 -2.557698 -0.004867 0.907238 7 1 0 -3.321430 0.010878 -0.759353 8 1 0 -1.117636 0.032973 -1.802947 9 1 0 1.024344 -2.116913 0.690069 10 6 0 0.221910 -2.189820 -0.016608 11 1 0 0.484177 -2.328796 -1.049377 12 6 0 -1.096596 -2.179054 0.388639 13 6 0 -2.170911 -2.260028 -0.472479 14 1 0 -1.300536 -2.046178 1.433231 15 1 0 -2.022443 -2.398757 -1.528994 16 1 0 -3.179055 -2.257506 -0.112108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073158 0.000000 3 H 1.071073 1.832800 0.000000 4 C 1.380303 2.138683 2.145591 0.000000 5 C 2.434151 2.706494 3.402587 1.380018 0.000000 6 H 2.712176 2.541608 3.777448 2.143009 1.075210 7 H 3.402386 3.772226 4.284413 2.144499 1.071861 8 H 2.115048 3.073013 2.455980 1.073069 2.104593 9 H 2.453992 2.395855 2.447610 3.385921 4.133657 10 C 2.201522 2.460478 2.383351 2.717223 3.433859 11 H 2.598406 3.191546 2.470357 2.900232 3.826902 12 C 2.469487 2.527777 3.137654 2.475566 2.600698 13 C 3.165960 3.482210 3.874040 2.507108 2.280154 14 H 2.817542 2.445314 3.614929 2.999994 2.818131 15 H 3.485894 4.065454 3.981063 2.689830 2.777732 16 H 3.897593 4.060175 4.738354 3.100107 2.362458 6 7 8 9 10 6 H 0.000000 7 H 1.833320 0.000000 8 H 3.069253 2.438500 0.000000 9 H 4.164004 5.051145 3.927495 0.000000 10 C 3.654275 4.236743 3.150586 1.071732 0.000000 11 H 4.299069 4.476698 2.951546 1.833670 1.074574 12 C 2.670366 3.326195 3.113929 2.143153 1.379419 13 C 2.671886 2.561836 2.852611 3.403183 2.436871 14 H 2.454399 3.622557 3.850866 2.441794 2.107251 15 H 3.457229 2.843598 2.609030 3.779760 2.714421 16 H 2.549418 2.363210 3.514923 4.281567 3.402979 11 12 13 14 15 11 H 0.000000 12 C 2.142231 0.000000 13 C 2.717909 1.379215 0.000000 14 H 3.070572 1.072576 2.105947 0.000000 15 H 2.553051 2.140742 1.075878 3.069240 0.000000 16 H 3.781908 2.143255 1.070621 2.441632 1.834467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293341 -1.536567 -0.139124 2 1 0 0.452685 -1.513382 -1.200133 3 1 0 0.971190 -2.120647 0.449576 4 6 0 -0.788968 -0.893899 0.427290 5 6 0 -1.684158 -0.125059 -0.288229 6 1 0 -1.615936 -0.045198 -1.358296 7 1 0 -2.515698 0.355120 0.188066 8 1 0 -0.920484 -0.950462 1.490766 9 1 0 2.437191 -0.388506 -0.467663 10 6 0 1.714325 0.122172 0.136722 11 1 0 1.834921 0.067688 1.203116 12 6 0 0.710288 0.880126 -0.429152 13 6 0 -0.252941 1.551628 0.294388 14 1 0 0.642188 0.906159 -1.499247 15 1 0 -0.228278 1.562163 1.369931 16 1 0 -1.009095 2.136655 -0.187488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6311770 3.9822813 2.5405803 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 232.5293235161 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) = -231.558163793 A.U. after 13 cycles Convg = 0.3448D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173926 -0.026105626 -0.013591341 2 1 0.001708916 0.011829977 -0.001563611 3 1 -0.000018899 0.013673220 -0.000128622 4 6 -0.006791770 0.077699350 0.001058682 5 6 0.024166588 -0.017899101 -0.023486692 6 1 -0.000694323 0.002782969 -0.002445836 7 1 0.000533246 0.006544922 0.000009258 8 1 0.000833409 0.000302448 -0.001131822 9 1 0.000009428 -0.009666207 0.000636677 10 6 -0.017270397 0.036039871 0.005347807 11 1 -0.000267195 -0.005295496 0.002308313 12 6 -0.010158837 -0.089090998 0.000135775 13 6 0.009275222 0.011918341 0.027368812 14 1 0.000056275 -0.000610500 0.001693447 15 1 -0.001601281 0.000186365 0.002302206 16 1 0.000045692 -0.012309534 0.001486947 ------------------------------------------------------------------- Cartesian Forces: Max 0.089090998 RMS 0.020276147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026622896 RMS 0.008269660 Search for a saddle point. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04601 0.00101 0.00635 0.01154 0.01304 Eigenvalues --- 0.01586 0.01654 0.01817 0.01976 0.02199 Eigenvalues --- 0.02221 0.02364 0.02494 0.02680 0.03867 Eigenvalues --- 0.04575 0.07968 0.09116 0.10928 0.11484 Eigenvalues --- 0.12024 0.12094 0.12250 0.12454 0.13564 Eigenvalues --- 0.14468 0.16998 0.17750 0.26787 0.33308 Eigenvalues --- 0.35069 0.35478 0.36998 0.37463 0.38380 Eigenvalues --- 0.38879 0.39398 0.39838 0.39950 0.42817 Eigenvalues --- 0.44964 0.516691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00528 -0.00026 -0.14094 0.15246 0.36851 R6 R7 R8 R9 R10 1 0.17353 0.08427 0.06534 0.15340 -0.09165 R11 R12 R13 R14 R15 1 0.09922 0.12884 -0.00015 0.10288 0.03763 R16 R17 R18 R19 R20 1 -0.04563 0.03435 0.01184 0.00454 -0.07005 R21 R22 R23 R24 R25 1 -0.34221 -0.01693 -0.22700 -0.07693 0.02472 R26 R27 R28 R29 R30 1 -0.20274 -0.15763 -0.00375 -0.00516 -0.01074 R31 R32 R33 R34 R35 1 -0.13288 0.12979 -0.00265 0.01296 -0.00161 A1 A2 A3 A4 A5 1 -0.03614 0.04725 0.00572 -0.00602 0.03328 A6 A7 A8 A9 A10 1 -0.02781 -0.02893 0.00461 0.00643 -0.01232 A11 A12 A13 A14 A15 1 0.00178 0.02638 0.00663 0.02299 -0.02826 A16 A17 A18 D1 D2 1 -0.03584 0.00348 0.01439 0.08657 0.09937 D3 D4 D5 D6 D7 1 -0.24137 -0.22857 0.10266 -0.16478 0.09177 D8 D9 D10 D11 D12 1 -0.17567 -0.18170 -0.20794 0.12670 0.10047 D13 D14 D15 D16 1 0.04633 -0.23668 0.07418 -0.20884 RFO step: Lambda0=7.159374102D-04 Lambda=-4.40913301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02584686 RMS(Int)= 0.00064255 Iteration 2 RMS(Cart)= 0.00054052 RMS(Int)= 0.00036265 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00036265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00195 0.00000 -0.00074 -0.00070 2.02727 R2 2.02403 -0.00250 0.00000 -0.00117 -0.00111 2.02292 R3 2.60840 -0.01213 0.00000 -0.00782 -0.00789 2.60051 R4 4.63737 0.00355 0.00000 0.01362 0.01360 4.65098 R5 4.16027 -0.00349 0.00000 -0.03143 -0.03125 4.12902 R6 4.91028 -0.00469 0.00000 -0.02977 -0.02986 4.88041 R7 4.66665 0.00961 0.00000 0.05102 0.05096 4.71761 R8 5.32438 0.00700 0.00000 0.06339 0.06337 5.38775 R9 4.64963 -0.00310 0.00000 -0.01471 -0.01497 4.63466 R10 4.77681 0.00677 0.00000 0.03577 0.03610 4.81290 R11 4.50388 0.00752 0.00000 0.03987 0.03975 4.54363 R12 2.60786 -0.02648 0.00000 -0.00864 -0.00865 2.59921 R13 2.02781 -0.00423 0.00000 -0.00290 -0.00286 2.02495 R14 5.13481 -0.00015 0.00000 0.00196 0.00219 5.13700 R15 4.67814 0.02539 0.00000 0.11223 0.11197 4.79011 R16 4.73775 0.00955 0.00000 0.04830 0.04842 4.78616 R17 5.08304 0.00329 0.00000 0.01809 0.01829 5.10133 R18 2.03185 0.00193 0.00000 0.00145 0.00156 2.03341 R19 2.02552 -0.00270 0.00000 0.00014 0.00017 2.02570 R20 4.91461 0.00292 0.00000 0.01263 0.01273 4.92734 R21 4.30887 -0.00036 0.00000 -0.06198 -0.06171 4.24715 R22 5.32550 0.00732 0.00000 0.05767 0.05751 5.38300 R23 5.24915 -0.01185 0.00000 -0.08800 -0.08821 5.16094 R24 4.46440 0.01153 0.00000 0.04199 0.04196 4.50636 R25 5.04626 0.00147 0.00000 0.00410 0.00434 5.05060 R26 5.04913 -0.00860 0.00000 -0.06813 -0.06846 4.98068 R27 4.84117 0.00529 0.00000 -0.00740 -0.00746 4.83371 R28 5.39065 0.01103 0.00000 0.08020 0.08011 5.47076 R29 2.02528 -0.00180 0.00000 -0.00022 -0.00021 2.02506 R30 2.03065 0.00097 0.00000 0.00085 0.00090 2.03155 R31 2.60672 -0.01534 0.00000 -0.00889 -0.00895 2.59777 R32 2.60634 -0.02662 0.00000 -0.00953 -0.00955 2.59679 R33 2.02687 -0.00472 0.00000 -0.00356 -0.00348 2.02339 R34 2.03311 0.00358 0.00000 0.00222 0.00228 2.03539 R35 2.02318 -0.00305 0.00000 -0.00160 -0.00159 2.02159 A1 2.05017 0.00102 0.00000 0.00003 -0.00055 2.04962 A2 2.10840 -0.00250 0.00000 -0.00533 -0.00624 2.10216 A3 2.12304 0.00080 0.00000 0.00166 0.00105 2.12408 A4 2.15948 -0.00217 0.00000 -0.00890 -0.00960 2.14988 A5 2.06945 0.00386 0.00000 0.00851 0.00825 2.07770 A6 2.05298 -0.00223 0.00000 -0.00199 -0.00216 2.05082 A7 2.11324 0.00136 0.00000 -0.00166 -0.00262 2.11061 A8 2.12049 -0.00223 0.00000 0.00012 -0.00063 2.11987 A9 2.04675 0.00025 0.00000 -0.00361 -0.00437 2.04238 A10 2.04855 -0.00002 0.00000 -0.00125 -0.00191 2.04664 A11 2.11931 -0.00076 0.00000 -0.00064 -0.00130 2.11801 A12 2.11373 0.00007 0.00000 -0.00165 -0.00231 2.11142 A13 2.16597 0.00070 0.00000 -0.00462 -0.00550 2.16047 A14 2.05876 -0.00017 0.00000 0.00133 0.00103 2.05978 A15 2.05695 -0.00117 0.00000 0.00043 0.00025 2.05720 A16 2.10970 0.00022 0.00000 -0.00392 -0.00480 2.10490 A17 2.12138 -0.00269 0.00000 0.00120 0.00050 2.12188 A18 2.04968 0.00200 0.00000 -0.00199 -0.00271 2.04697 D1 -0.06861 -0.01348 0.00000 -0.07125 -0.07118 -0.13979 D2 3.12853 -0.00176 0.00000 -0.01918 -0.01910 3.10943 D3 3.13494 -0.00002 0.00000 -0.00009 -0.00003 3.13491 D4 0.04889 0.01169 0.00000 0.05198 0.05205 0.10095 D5 0.07643 0.01343 0.00000 0.07412 0.07399 0.15042 D6 3.13686 0.00410 0.00000 -0.00324 -0.00338 3.13348 D7 -3.12022 0.00200 0.00000 0.02281 0.02297 -3.09725 D8 -0.05979 -0.00733 0.00000 -0.05455 -0.05441 -0.11419 D9 3.13326 -0.00080 0.00000 -0.00369 -0.00366 3.12960 D10 0.05195 0.01207 0.00000 0.05363 0.05355 0.10549 D11 -0.07061 -0.01468 0.00000 -0.07275 -0.07273 -0.14334 D12 3.13126 -0.00181 0.00000 -0.01543 -0.01552 3.11573 D13 0.06631 0.01223 0.00000 0.06606 0.06594 0.13225 D14 3.13120 0.00503 0.00000 -0.00851 -0.00855 3.12264 D15 -3.13551 -0.00059 0.00000 0.00883 0.00884 -3.12667 D16 -0.07062 -0.00780 0.00000 -0.06575 -0.06566 -0.13627 Item Value Threshold Converged? Maximum Force 0.026623 0.000450 NO RMS Force 0.008270 0.000300 NO Maximum Displacement 0.071153 0.001800 NO RMS Displacement 0.025832 0.001200 NO Predicted change in Energy=-1.467330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003367 -0.003100 -0.010563 2 1 0 -0.036584 0.011161 1.061615 3 1 0 0.959017 0.059998 -0.475074 4 6 0 -1.165827 0.051875 -0.745001 5 6 0 -2.417347 -0.033862 -0.180919 6 1 0 -2.545250 -0.011584 0.887257 7 1 0 -3.305384 0.019551 -0.778934 8 1 0 -1.105121 0.066309 -1.814739 9 1 0 1.017839 -2.132112 0.683631 10 6 0 0.208316 -2.177795 -0.017048 11 1 0 0.460531 -2.320285 -1.052336 12 6 0 -1.100328 -2.207193 0.402874 13 6 0 -2.176044 -2.251981 -0.451030 14 1 0 -1.295968 -2.083831 1.448328 15 1 0 -2.030590 -2.388428 -1.509488 16 1 0 -3.180504 -2.291075 -0.085024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072787 0.000000 3 H 1.070483 1.831672 0.000000 4 C 1.376130 2.130894 2.141935 0.000000 5 C 2.420179 2.685880 3.390453 1.375443 0.000000 6 H 2.695797 2.514820 3.760446 2.138013 1.076037 7 H 3.390313 3.751366 4.275404 2.140070 1.071953 8 H 2.115119 3.068913 2.460773 1.071556 2.097937 9 H 2.461191 2.418326 2.480203 3.402820 4.117111 10 C 2.184984 2.452554 2.404383 2.718385 3.393732 11 H 2.582603 3.186150 2.499494 2.892514 3.777471 12 C 2.496454 2.546877 3.186197 2.534817 2.607436 13 C 3.157848 3.462253 3.895437 2.532728 2.247496 14 H 2.851074 2.474790 3.657928 3.064126 2.848563 15 H 3.470763 4.042852 4.000318 2.699506 2.731054 16 H 3.915939 4.061934 4.776539 3.159733 2.384663 6 7 8 9 10 6 H 0.000000 7 H 1.831657 0.000000 8 H 3.062812 2.432331 0.000000 9 H 4.151349 5.045692 3.947387 0.000000 10 C 3.618337 4.213655 3.161141 1.071618 0.000000 11 H 4.257562 4.442037 2.954379 1.832916 1.075051 12 C 2.672662 3.349229 3.175948 2.138011 1.374681 13 C 2.635660 2.557887 2.895004 3.391565 2.424669 14 H 2.483891 3.663696 3.912433 2.437374 2.102149 15 H 3.414476 2.820846 2.641099 3.764091 2.698970 16 H 2.558312 2.415802 3.585581 4.271087 3.391395 11 12 13 14 15 11 H 0.000000 12 C 2.136985 0.000000 13 C 2.705136 1.374163 0.000000 14 H 3.065048 1.070732 2.100089 0.000000 15 H 2.533636 2.134329 1.077083 3.062862 0.000000 16 H 3.767451 2.138274 1.069780 2.438360 1.833270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217778 -1.544497 -0.159521 2 1 0 0.374598 -1.507280 -1.220132 3 1 0 0.843051 -2.201804 0.408735 4 6 0 -0.847988 -0.887169 0.411264 5 6 0 -1.666019 -0.030531 -0.287906 6 1 0 -1.588196 0.058899 -1.357393 7 1 0 -2.493693 0.461700 0.182994 8 1 0 -1.000434 -0.963863 1.469144 9 1 0 2.422929 -0.487388 -0.437533 10 6 0 1.697849 0.031362 0.157043 11 1 0 1.795100 -0.039800 1.225319 12 6 0 0.775688 0.875391 -0.414782 13 6 0 -0.183696 1.554232 0.297316 14 1 0 0.735707 0.926813 -1.483531 15 1 0 -0.177029 1.543809 1.374328 16 1 0 -0.873704 2.216184 -0.182411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187551 4.0030103 2.5399121 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 232.6865391361 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) = -231.572722604 A.U. after 13 cycles Convg = 0.2294D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002928008 -0.023855265 -0.011779243 2 1 0.002125238 0.010687302 -0.001129484 3 1 0.000473389 0.011808353 0.000056840 4 6 -0.004298979 0.065091423 -0.000493413 5 6 0.016581309 -0.017763076 -0.019046440 6 1 -0.000775501 0.002011146 -0.002991706 7 1 0.000254594 0.005200620 0.000073065 8 1 0.001667401 0.001215141 -0.002360334 9 1 0.000341680 -0.008124516 0.000331231 10 6 -0.012276559 0.032282168 0.004136706 11 1 -0.000021880 -0.004320176 0.002539964 12 6 -0.007728432 -0.075011910 0.001939379 13 6 0.003640007 0.012782559 0.020986557 14 1 -0.000216968 -0.001790584 0.003514116 15 1 -0.002001503 0.000618947 0.003000976 16 1 -0.000691801 -0.010832130 0.001221785 ------------------------------------------------------------------- Cartesian Forces: Max 0.075011910 RMS 0.017073639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020415621 RMS 0.006458338 Search for a saddle point. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04585 0.00275 0.00637 0.01146 0.01305 Eigenvalues --- 0.01585 0.01650 0.01813 0.01987 0.02213 Eigenvalues --- 0.02236 0.02363 0.02503 0.02685 0.03852 Eigenvalues --- 0.04561 0.07921 0.09095 0.10868 0.11441 Eigenvalues --- 0.11945 0.12056 0.12205 0.12332 0.13484 Eigenvalues --- 0.14421 0.16946 0.17726 0.26767 0.33292 Eigenvalues --- 0.35052 0.35469 0.36964 0.37432 0.38345 Eigenvalues --- 0.38863 0.39352 0.39824 0.39884 0.42787 Eigenvalues --- 0.44922 0.518241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00548 0.00009 -0.14081 0.15254 0.37115 R6 R7 R8 R9 R10 1 0.17622 0.08461 0.06354 0.15461 -0.09023 R11 R12 R13 R14 R15 1 0.09820 0.13011 0.00015 0.10680 0.03396 R16 R17 R18 R19 R20 1 -0.04580 0.03577 0.01184 0.00437 -0.07112 R21 R22 R23 R24 R25 1 -0.34020 -0.01828 -0.22485 -0.07683 0.02722 R26 R27 R28 R29 R30 1 -0.20081 -0.15665 -0.00624 -0.00477 -0.01094 R31 R32 R33 R34 R35 1 -0.13350 0.13039 -0.00257 0.01304 -0.00169 A1 A2 A3 A4 A5 1 -0.02952 0.05395 0.01238 -0.00538 0.03239 A6 A7 A8 A9 A10 1 -0.02796 -0.03442 -0.00155 0.00124 -0.00660 A11 A12 A13 A14 A15 1 0.00783 0.03253 0.00709 0.02370 -0.02806 A16 A17 A18 D1 D2 1 -0.04086 -0.00350 0.00920 0.08904 0.10133 D3 D4 D5 D6 D7 1 -0.24163 -0.22934 0.09996 -0.16463 0.09132 D8 D9 D10 D11 D12 1 -0.17327 -0.18175 -0.20788 0.12822 0.10209 D13 D14 D15 D16 1 0.04433 -0.23478 0.07366 -0.20545 RFO step: Lambda0=3.958545487D-04 Lambda=-3.67828835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02567646 RMS(Int)= 0.00063276 Iteration 2 RMS(Cart)= 0.00051890 RMS(Int)= 0.00035739 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00035739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 -0.00132 0.00000 -0.00028 -0.00022 2.02705 R2 2.02292 -0.00154 0.00000 -0.00024 -0.00021 2.02271 R3 2.60051 -0.00705 0.00000 -0.00241 -0.00247 2.59804 R4 4.65098 0.00262 0.00000 0.00886 0.00885 4.65983 R5 4.12902 -0.00414 0.00000 -0.03862 -0.03846 4.09056 R6 4.88041 -0.00458 0.00000 -0.03665 -0.03673 4.84368 R7 4.71761 0.00823 0.00000 0.04866 0.04863 4.76624 R8 5.38775 0.00704 0.00000 0.06713 0.06707 5.45482 R9 4.63466 -0.00300 0.00000 -0.01879 -0.01907 4.61558 R10 4.81290 0.00635 0.00000 0.03962 0.03992 4.85282 R11 4.54363 0.00630 0.00000 0.03610 0.03603 4.57966 R12 2.59921 -0.01717 0.00000 -0.00340 -0.00342 2.59579 R13 2.02495 -0.00279 0.00000 -0.00139 -0.00133 2.02362 R14 5.13700 0.00012 0.00000 -0.00202 -0.00182 5.13518 R15 4.79011 0.02042 0.00000 0.10605 0.10583 4.89594 R16 4.78616 0.00837 0.00000 0.04690 0.04698 4.83315 R17 5.10133 0.00305 0.00000 0.01794 0.01816 5.11948 R18 2.03341 0.00116 0.00000 0.00068 0.00079 2.03420 R19 2.02570 -0.00164 0.00000 0.00079 0.00079 2.02649 R20 4.92734 0.00271 0.00000 0.01288 0.01297 4.94031 R21 4.24715 -0.00190 0.00000 -0.06307 -0.06283 4.18433 R22 5.38300 0.00711 0.00000 0.06312 0.06293 5.44593 R23 5.16094 -0.01097 0.00000 -0.09108 -0.09133 5.06962 R24 4.50636 0.00939 0.00000 0.03856 0.03858 4.54493 R25 5.05060 0.00134 0.00000 0.00539 0.00567 5.05627 R26 4.98068 -0.00808 0.00000 -0.07072 -0.07106 4.90962 R27 4.83371 0.00341 0.00000 -0.01189 -0.01190 4.82181 R28 5.47076 0.01047 0.00000 0.08318 0.08304 5.55381 R29 2.02506 -0.00108 0.00000 0.00035 0.00035 2.02542 R30 2.03155 0.00064 0.00000 0.00054 0.00059 2.03214 R31 2.59777 -0.00935 0.00000 -0.00338 -0.00341 2.59436 R32 2.59679 -0.01709 0.00000 -0.00352 -0.00351 2.59328 R33 2.02339 -0.00311 0.00000 -0.00183 -0.00172 2.02167 R34 2.03539 0.00229 0.00000 0.00114 0.00122 2.03661 R35 2.02159 -0.00181 0.00000 -0.00026 -0.00026 2.02133 A1 2.04962 0.00045 0.00000 -0.00170 -0.00237 2.04725 A2 2.10216 -0.00218 0.00000 -0.00538 -0.00634 2.09581 A3 2.12408 0.00040 0.00000 -0.00113 -0.00181 2.12228 A4 2.14988 -0.00186 0.00000 -0.00799 -0.00866 2.14122 A5 2.07770 0.00256 0.00000 0.00461 0.00440 2.08210 A6 2.05082 -0.00157 0.00000 -0.00094 -0.00103 2.04979 A7 2.11061 0.00071 0.00000 -0.00302 -0.00394 2.10667 A8 2.11987 -0.00172 0.00000 -0.00229 -0.00296 2.11691 A9 2.04238 -0.00012 0.00000 -0.00434 -0.00502 2.03736 A10 2.04664 -0.00036 0.00000 -0.00247 -0.00318 2.04346 A11 2.11801 -0.00071 0.00000 -0.00214 -0.00283 2.11518 A12 2.11142 -0.00026 0.00000 -0.00312 -0.00383 2.10759 A13 2.16047 0.00011 0.00000 -0.00521 -0.00602 2.15445 A14 2.05978 -0.00029 0.00000 0.00027 0.00001 2.05980 A15 2.05720 -0.00087 0.00000 -0.00032 -0.00045 2.05675 A16 2.10490 0.00001 0.00000 -0.00391 -0.00475 2.10015 A17 2.12188 -0.00203 0.00000 -0.00154 -0.00219 2.11969 A18 2.04697 0.00112 0.00000 -0.00358 -0.00424 2.04273 D1 -0.13979 -0.01173 0.00000 -0.07135 -0.07124 -0.21103 D2 3.10943 -0.00193 0.00000 -0.02291 -0.02286 3.08657 D3 3.13491 0.00035 0.00000 0.00297 0.00299 3.13790 D4 0.10095 0.01015 0.00000 0.05140 0.05137 0.15232 D5 0.15042 0.01152 0.00000 0.07177 0.07164 0.22206 D6 3.13348 0.00283 0.00000 -0.00221 -0.00225 3.13123 D7 -3.09725 0.00210 0.00000 0.02436 0.02443 -3.07282 D8 -0.11419 -0.00659 0.00000 -0.04962 -0.04946 -0.16365 D9 3.12960 -0.00040 0.00000 -0.00124 -0.00121 3.12839 D10 0.10549 0.01041 0.00000 0.05240 0.05228 0.15777 D11 -0.14334 -0.01276 0.00000 -0.07249 -0.07241 -0.21576 D12 3.11573 -0.00196 0.00000 -0.01885 -0.01893 3.09681 D13 0.13225 0.01055 0.00000 0.06542 0.06528 0.19753 D14 3.12264 0.00355 0.00000 -0.00674 -0.00675 3.11589 D15 -3.12667 -0.00021 0.00000 0.01189 0.01191 -3.11475 D16 -0.13627 -0.00720 0.00000 -0.06026 -0.06012 -0.19639 Item Value Threshold Converged? Maximum Force 0.020416 0.000450 NO RMS Force 0.006458 0.000300 NO Maximum Displacement 0.075040 0.001800 NO RMS Displacement 0.025650 0.001200 NO Predicted change in Energy=-1.242593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000206 -0.007877 -0.015430 2 1 0 -0.046714 0.017129 1.055939 3 1 0 0.965129 0.090255 -0.467314 4 6 0 -1.154659 0.074808 -0.757412 5 6 0 -2.404366 -0.052014 -0.201514 6 1 0 -2.536824 -0.019530 0.866264 7 1 0 -3.290715 0.025694 -0.800122 8 1 0 -1.090060 0.099880 -1.826022 9 1 0 1.013035 -2.146592 0.677231 10 6 0 0.196582 -2.163545 -0.016945 11 1 0 0.439013 -2.309492 -1.054409 12 6 0 -1.104077 -2.234109 0.416765 13 6 0 -2.184101 -2.243423 -0.429804 14 1 0 -1.291227 -2.123540 1.464268 15 1 0 -2.043498 -2.377276 -1.489903 16 1 0 -3.183921 -2.322719 -0.058044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072670 0.000000 3 H 1.070374 1.830157 0.000000 4 C 1.374822 2.125820 2.139602 0.000000 5 C 2.411755 2.672918 3.382956 1.373635 0.000000 6 H 2.685507 2.497592 3.748888 2.134386 1.076453 7 H 3.382945 3.737456 4.269325 2.137047 1.072373 8 H 2.116043 3.066124 2.463733 1.070855 2.095113 9 H 2.465875 2.438889 2.513119 3.419315 4.103423 10 C 2.164631 2.442460 2.423450 2.717419 3.355228 11 H 2.563166 3.178469 2.525919 2.883207 3.729402 12 C 2.522188 2.568002 3.235101 2.590820 2.614299 13 C 3.152581 3.447600 3.919835 2.557591 2.214251 14 H 2.886567 2.509583 3.704462 3.128458 2.881862 15 H 3.458781 4.025126 4.023212 2.709113 2.682726 16 H 3.936540 4.069142 4.817112 3.217943 2.405076 6 7 8 9 10 6 H 0.000000 7 H 1.829547 0.000000 8 H 3.058724 2.429168 0.000000 9 H 4.142659 5.042188 3.966853 0.000000 10 C 3.584461 4.191345 3.170379 1.071804 0.000000 11 H 4.217643 4.407791 2.956100 1.831561 1.075363 12 C 2.675663 3.371781 3.236942 2.134869 1.372879 13 C 2.598058 2.551592 2.938949 3.384757 2.417537 14 H 2.517137 3.707374 3.976189 2.435073 2.099802 15 H 3.369549 2.793853 2.675505 3.753942 2.689470 16 H 2.564714 2.465183 3.657730 4.264515 3.384498 11 12 13 14 15 11 H 0.000000 12 C 2.133345 0.000000 13 C 2.697262 1.372304 0.000000 14 H 3.061379 1.069820 2.097404 0.000000 15 H 2.521331 2.130350 1.077728 3.058991 0.000000 16 H 3.757469 2.135193 1.069642 2.437088 1.831328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145545 -1.549390 -0.178088 2 1 0 0.302367 -1.501712 -1.238160 3 1 0 0.710634 -2.274923 0.369613 4 6 0 -0.907020 -0.874743 0.393832 5 6 0 -1.644349 0.063385 -0.286709 6 1 0 -1.556742 0.162023 -1.355047 7 1 0 -2.467215 0.569707 0.178600 8 1 0 -1.082081 -0.971864 1.445807 9 1 0 2.405171 -0.588764 -0.405742 10 6 0 1.676454 -0.060662 0.176360 11 1 0 1.749157 -0.145635 1.245893 12 6 0 0.841551 0.864754 -0.399260 13 6 0 -0.116960 1.555890 0.298453 14 1 0 0.834508 0.940161 -1.466395 15 1 0 -0.131898 1.528249 1.375723 16 1 0 -0.735227 2.287352 -0.177828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6041192 4.0204430 2.5359571 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 232.7052294071 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) = -231.585048306 A.U. after 13 cycles Convg = 0.2109D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003989624 -0.021178300 -0.010250808 2 1 0.002396101 0.009456973 -0.000868331 3 1 0.000748788 0.009822970 0.000246679 4 6 -0.002565622 0.053416370 -0.001114139 5 6 0.011408491 -0.016913970 -0.015538660 6 1 -0.000859137 0.001426390 -0.003216199 7 1 0.000121245 0.003904403 0.000204971 8 1 0.002133643 0.001918295 -0.002961443 9 1 0.000507598 -0.006592542 0.000023763 10 6 -0.009138694 0.028343378 0.003299063 11 1 0.000210270 -0.003376546 0.002614088 12 6 -0.005790122 -0.062110449 0.002423189 13 6 0.000417339 0.012982929 0.016335420 14 1 -0.000357332 -0.002815841 0.004541363 15 1 -0.002174940 0.000847591 0.003342368 16 1 -0.001047252 -0.009131651 0.000918674 ------------------------------------------------------------------- Cartesian Forces: Max 0.062110449 RMS 0.014252085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016370255 RMS 0.005161041 Search for a saddle point. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04570 0.00435 0.00643 0.01143 0.01305 Eigenvalues --- 0.01582 0.01648 0.01809 0.01998 0.02208 Eigenvalues --- 0.02278 0.02360 0.02518 0.02695 0.03840 Eigenvalues --- 0.04548 0.07818 0.09059 0.10761 0.11370 Eigenvalues --- 0.11817 0.11993 0.12088 0.12192 0.13353 Eigenvalues --- 0.14348 0.16866 0.17686 0.26738 0.33266 Eigenvalues --- 0.35024 0.35455 0.36906 0.37379 0.38288 Eigenvalues --- 0.38840 0.39271 0.39763 0.39823 0.42739 Eigenvalues --- 0.44861 0.518291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00565 0.00049 -0.14093 0.15238 0.37313 R6 R7 R8 R9 R10 1 0.17815 0.08472 0.06236 0.15564 -0.08908 R11 R12 R13 R14 R15 1 0.09716 0.13107 0.00035 0.11002 0.03144 R16 R17 R18 R19 R20 1 -0.04606 0.03647 0.01188 0.00405 -0.07249 R21 R22 R23 R24 R25 1 -0.33915 -0.01944 -0.22346 -0.07635 0.02888 R26 R27 R28 R29 R30 1 -0.19966 -0.15553 -0.00806 -0.00438 -0.01103 R31 R32 R33 R34 R35 1 -0.13436 0.13064 -0.00259 0.01319 -0.00189 A1 A2 A3 A4 A5 1 -0.02241 0.06107 0.01959 -0.00520 0.03183 A6 A7 A8 A9 A10 1 -0.02792 -0.03987 -0.00701 -0.00393 -0.00058 A11 A12 A13 A14 A15 1 0.01420 0.03890 0.00698 0.02435 -0.02730 A16 A17 A18 D1 D2 1 -0.04601 -0.00964 0.00388 0.09032 0.10256 D3 D4 D5 D6 D7 1 -0.24151 -0.22926 0.09802 -0.16402 0.09099 D8 D9 D10 D11 D12 1 -0.17105 -0.18159 -0.20712 0.12860 0.10307 D13 D14 D15 D16 1 0.04313 -0.23282 0.07334 -0.20261 RFO step: Lambda0=2.024266279D-04 Lambda=-3.01843619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02572987 RMS(Int)= 0.00062424 Iteration 2 RMS(Cart)= 0.00049972 RMS(Int)= 0.00035129 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 -0.00091 0.00000 0.00005 0.00012 2.02717 R2 2.02271 -0.00083 0.00000 0.00060 0.00060 2.02332 R3 2.59804 -0.00391 0.00000 0.00109 0.00102 2.59906 R4 4.65983 0.00184 0.00000 0.00418 0.00417 4.66400 R5 4.09056 -0.00430 0.00000 -0.04447 -0.04432 4.04624 R6 4.84368 -0.00437 0.00000 -0.04311 -0.04320 4.80048 R7 4.76624 0.00690 0.00000 0.04657 0.04655 4.81279 R8 5.45482 0.00672 0.00000 0.07092 0.07084 5.52566 R9 4.61558 -0.00280 0.00000 -0.02188 -0.02218 4.59340 R10 4.85282 0.00580 0.00000 0.04312 0.04341 4.89623 R11 4.57966 0.00512 0.00000 0.03085 0.03084 4.61050 R12 2.59579 -0.01094 0.00000 -0.00018 -0.00020 2.59559 R13 2.02362 -0.00178 0.00000 -0.00030 -0.00022 2.02341 R14 5.13518 0.00008 0.00000 -0.00647 -0.00630 5.12888 R15 4.89594 0.01637 0.00000 0.10076 0.10056 4.99650 R16 4.83315 0.00709 0.00000 0.04475 0.04482 4.87796 R17 5.11948 0.00271 0.00000 0.01735 0.01758 5.13706 R18 2.03420 0.00061 0.00000 0.00004 0.00014 2.03434 R19 2.02649 -0.00093 0.00000 0.00120 0.00119 2.02768 R20 4.94031 0.00237 0.00000 0.01287 0.01294 4.95325 R21 4.18433 -0.00276 0.00000 -0.06390 -0.06365 4.12068 R22 5.44593 0.00669 0.00000 0.06868 0.06846 5.51439 R23 5.06962 -0.00994 0.00000 -0.09346 -0.09374 4.97588 R24 4.54493 0.00746 0.00000 0.03412 0.03414 4.57908 R25 5.05627 0.00125 0.00000 0.00720 0.00753 5.06380 R26 4.90962 -0.00740 0.00000 -0.07233 -0.07267 4.83695 R27 4.82181 0.00199 0.00000 -0.01656 -0.01654 4.80527 R28 5.55381 0.00954 0.00000 0.08475 0.08460 5.63841 R29 2.02542 -0.00059 0.00000 0.00080 0.00080 2.02622 R30 2.03214 0.00039 0.00000 0.00031 0.00036 2.03250 R31 2.59436 -0.00558 0.00000 0.00021 0.00022 2.59459 R32 2.59328 -0.01085 0.00000 -0.00003 -0.00002 2.59326 R33 2.02167 -0.00201 0.00000 -0.00059 -0.00045 2.02121 R34 2.03661 0.00135 0.00000 0.00026 0.00035 2.03696 R35 2.02133 -0.00096 0.00000 0.00077 0.00076 2.02209 A1 2.04725 -0.00004 0.00000 -0.00411 -0.00483 2.04242 A2 2.09581 -0.00184 0.00000 -0.00541 -0.00639 2.08942 A3 2.12228 0.00006 0.00000 -0.00351 -0.00421 2.11807 A4 2.14122 -0.00160 0.00000 -0.00778 -0.00844 2.13278 A5 2.08210 0.00160 0.00000 0.00167 0.00152 2.08362 A6 2.04979 -0.00103 0.00000 0.00029 0.00026 2.05005 A7 2.10667 0.00024 0.00000 -0.00427 -0.00515 2.10152 A8 2.11691 -0.00134 0.00000 -0.00388 -0.00446 2.11245 A9 2.03736 -0.00039 0.00000 -0.00538 -0.00599 2.03137 A10 2.04346 -0.00063 0.00000 -0.00424 -0.00498 2.03848 A11 2.11518 -0.00070 0.00000 -0.00348 -0.00420 2.11098 A12 2.10759 -0.00047 0.00000 -0.00438 -0.00511 2.10249 A13 2.15445 -0.00027 0.00000 -0.00617 -0.00693 2.14752 A14 2.05980 -0.00034 0.00000 -0.00041 -0.00062 2.05918 A15 2.05675 -0.00065 0.00000 -0.00056 -0.00064 2.05611 A16 2.10015 -0.00014 0.00000 -0.00405 -0.00486 2.09529 A17 2.11969 -0.00156 0.00000 -0.00353 -0.00412 2.11556 A18 2.04273 0.00048 0.00000 -0.00529 -0.00590 2.03683 D1 -0.21103 -0.01000 0.00000 -0.07099 -0.07085 -0.28188 D2 3.08657 -0.00200 0.00000 -0.02630 -0.02626 3.06031 D3 3.13790 0.00048 0.00000 0.00425 0.00423 -3.14105 D4 0.15232 0.00848 0.00000 0.04894 0.04882 0.20113 D5 0.22206 0.00973 0.00000 0.06985 0.06970 0.29176 D6 3.13123 0.00198 0.00000 -0.00049 -0.00047 3.13076 D7 -3.07282 0.00209 0.00000 0.02608 0.02606 -3.04676 D8 -0.16365 -0.00565 0.00000 -0.04427 -0.04412 -0.20777 D9 3.12839 -0.00015 0.00000 0.00016 0.00018 3.12857 D10 0.15777 0.00869 0.00000 0.04994 0.04977 0.20754 D11 -0.21576 -0.01083 0.00000 -0.07180 -0.07169 -0.28744 D12 3.09681 -0.00199 0.00000 -0.02202 -0.02209 3.07472 D13 0.19753 0.00899 0.00000 0.06554 0.06539 0.26292 D14 3.11589 0.00252 0.00000 -0.00382 -0.00382 3.11208 D15 -3.11475 0.00020 0.00000 0.01585 0.01588 -3.09887 D16 -0.19639 -0.00628 0.00000 -0.05351 -0.05333 -0.24972 Item Value Threshold Converged? Maximum Force 0.016370 0.000450 NO RMS Force 0.005161 0.000300 NO Maximum Displacement 0.080427 0.001800 NO RMS Displacement 0.025710 0.001200 NO Predicted change in Energy=-1.046547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004595 -0.013825 -0.020033 2 1 0 -0.053158 0.023669 1.050489 3 1 0 0.971596 0.119356 -0.459987 4 6 0 -1.143717 0.096018 -0.768992 5 6 0 -2.392750 -0.070781 -0.222479 6 1 0 -2.530944 -0.027748 0.844276 7 1 0 -3.276841 0.028852 -0.822308 8 1 0 -1.072953 0.133393 -1.836737 9 1 0 1.009085 -2.159967 0.670258 10 6 0 0.185620 -2.147336 -0.016343 11 1 0 0.418634 -2.296150 -1.055755 12 6 0 -1.107838 -2.260183 0.430150 13 6 0 -2.193846 -2.234289 -0.408367 14 1 0 -1.286155 -2.166100 1.480556 15 1 0 -2.059542 -2.365677 -1.469777 16 1 0 -3.188396 -2.351583 -0.031401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072734 0.000000 3 H 1.070695 1.827789 0.000000 4 C 1.375364 2.122514 2.137891 0.000000 5 C 2.406553 2.665156 3.378075 1.373529 0.000000 6 H 2.678840 2.486883 3.740391 2.131279 1.076528 7 H 3.378356 3.728207 4.264819 2.134847 1.073004 8 H 2.117356 3.064000 2.464918 1.070740 2.095086 9 H 2.468081 2.457886 2.544439 3.434453 4.090741 10 C 2.141181 2.430722 2.439769 2.714085 3.317012 11 H 2.540306 3.168661 2.548603 2.871522 3.681100 12 C 2.546820 2.590975 3.283077 2.644033 2.621146 13 C 3.148715 3.436449 3.944912 2.581308 2.180570 14 H 2.924054 2.549574 3.753193 3.193420 2.918089 15 H 3.448714 4.010772 4.047575 2.718414 2.633121 16 H 3.957327 4.079464 4.857444 3.273454 2.423143 6 7 8 9 10 6 H 0.000000 7 H 1.826764 0.000000 8 H 3.056065 2.428398 0.000000 9 H 4.136236 5.038635 3.984897 0.000000 10 C 3.551484 4.168214 3.177982 1.072229 0.000000 11 H 4.178010 4.372261 2.955916 1.829289 1.075555 12 C 2.679645 3.393068 3.296847 2.132852 1.372997 13 C 2.559604 2.542840 2.983716 3.380492 2.413110 14 H 2.554780 3.752843 4.041975 2.434080 2.099328 15 H 3.323097 2.763114 2.711709 3.746804 2.683449 16 H 2.568903 2.509946 3.729537 4.260034 3.380226 11 12 13 14 15 11 H 0.000000 12 C 2.130568 0.000000 13 C 2.692209 1.372296 0.000000 14 H 3.058773 1.069581 2.096803 0.000000 15 H 2.513484 2.127579 1.077911 3.056538 0.000000 16 H 3.750072 2.133098 1.070043 2.436994 1.828507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062806 -1.551848 0.194859 2 1 0 -0.221846 -1.498500 1.254396 3 1 0 -0.555474 -2.343266 -0.331756 4 6 0 0.972628 -0.848749 -0.375365 5 6 0 1.617131 0.168987 0.284493 6 1 0 1.518914 0.274903 1.351286 7 1 0 2.429487 0.698771 -0.174578 8 1 0 1.173145 -0.964253 -1.420801 9 1 0 -2.376724 -0.711709 0.371978 10 6 0 -1.647967 -0.166090 -0.194492 11 1 0 -1.694077 -0.262744 -1.264702 12 6 0 -0.914510 0.840990 0.382528 13 6 0 0.038824 1.556474 -0.297496 14 1 0 -0.946353 0.938352 1.447192 15 1 0 0.078266 1.516152 -1.373930 16 1 0 0.574853 2.353710 0.173757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914011 4.0359478 2.5304426 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 232.6674146286 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) = -231.595420494 A.U. after 14 cycles Convg = 0.9240D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004161870 -0.018144300 -0.008709518 2 1 0.002513376 0.008169574 -0.000702436 3 1 0.000865770 0.007763051 0.000388819 4 6 -0.001399762 0.042495214 -0.001289611 5 6 0.007645446 -0.015290450 -0.012496559 6 1 -0.000945109 0.001018556 -0.003161857 7 1 0.000080956 0.002690416 0.000334467 8 1 0.002300409 0.002382692 -0.003104145 9 1 0.000557259 -0.005101955 -0.000234972 10 6 -0.006878599 0.024230319 0.002600878 11 1 0.000406950 -0.002514120 0.002549405 12 6 -0.004246563 -0.050053791 0.002287937 13 6 -0.001328236 0.012350047 0.012574398 14 1 -0.000408296 -0.003621109 0.004958196 15 1 -0.002172130 0.000890847 0.003372389 16 1 -0.001153341 -0.007264991 0.000632610 ------------------------------------------------------------------- Cartesian Forces: Max 0.050053791 RMS 0.011624114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012877440 RMS 0.004119334 Search for a saddle point. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04550 0.00557 0.00666 0.01139 0.01305 Eigenvalues --- 0.01577 0.01645 0.01806 0.02006 0.02200 Eigenvalues --- 0.02315 0.02357 0.02545 0.02714 0.03825 Eigenvalues --- 0.04534 0.07667 0.09007 0.10600 0.11272 Eigenvalues --- 0.11661 0.11844 0.11915 0.12105 0.13181 Eigenvalues --- 0.14257 0.16762 0.17634 0.26697 0.33230 Eigenvalues --- 0.34985 0.35434 0.36825 0.37307 0.38211 Eigenvalues --- 0.38807 0.39156 0.39640 0.39799 0.42678 Eigenvalues --- 0.44784 0.517831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00583 0.00092 -0.14100 0.15218 0.37506 R6 R7 R8 R9 R10 1 0.17997 0.08457 0.06137 0.15683 -0.08818 R11 R12 R13 R14 R15 1 0.09610 0.13185 0.00048 0.11299 0.02909 R16 R17 R18 R19 R20 1 -0.04643 0.03690 0.01191 0.00364 -0.07396 R21 R22 R23 R24 R25 1 -0.33820 -0.02086 -0.22218 -0.07592 0.03027 R26 R27 R28 R29 R30 1 -0.19873 -0.15424 -0.00971 -0.00398 -0.01102 R31 R32 R33 R34 R35 1 -0.13517 0.13083 -0.00267 0.01334 -0.00213 A1 A2 A3 A4 A5 1 -0.01496 0.06852 0.02702 -0.00510 0.03140 A6 A7 A8 A9 A10 1 -0.02786 -0.04515 -0.01202 -0.00890 0.00571 A11 A12 A13 A14 A15 1 0.02068 0.04542 0.00668 0.02483 -0.02623 A16 A17 A18 D1 D2 1 -0.05112 -0.01525 -0.00139 0.09114 0.10340 D3 D4 D5 D6 D7 1 -0.24105 -0.22879 0.09604 -0.16308 0.09043 D8 D9 D10 D11 D12 1 -0.16869 -0.18119 -0.20617 0.12858 0.10360 D13 D14 D15 D16 1 0.04188 -0.23088 0.07287 -0.19989 RFO step: Lambda0=1.037229580D-04 Lambda=-2.38374157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02591375 RMS(Int)= 0.00061032 Iteration 2 RMS(Cart)= 0.00047842 RMS(Int)= 0.00033903 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 -0.00064 0.00000 0.00028 0.00036 2.02754 R2 2.02332 -0.00031 0.00000 0.00133 0.00131 2.02463 R3 2.59906 -0.00188 0.00000 0.00346 0.00339 2.60245 R4 4.66400 0.00117 0.00000 -0.00034 -0.00035 4.66365 R5 4.04624 -0.00413 0.00000 -0.04858 -0.04843 3.99782 R6 4.80048 -0.00403 0.00000 -0.04884 -0.04894 4.75154 R7 4.81279 0.00564 0.00000 0.04493 0.04491 4.85771 R8 5.52566 0.00613 0.00000 0.07555 0.07543 5.60109 R9 4.59340 -0.00251 0.00000 -0.02361 -0.02393 4.56947 R10 4.89623 0.00517 0.00000 0.04695 0.04724 4.94348 R11 4.61050 0.00394 0.00000 0.02395 0.02398 4.63448 R12 2.59559 -0.00664 0.00000 0.00232 0.00229 2.59788 R13 2.02341 -0.00108 0.00000 0.00058 0.00067 2.02408 R14 5.12888 -0.00004 0.00000 -0.01080 -0.01064 5.11824 R15 4.99650 0.01288 0.00000 0.09574 0.09555 5.09205 R16 4.87796 0.00580 0.00000 0.04204 0.04209 4.92005 R17 5.13706 0.00234 0.00000 0.01668 0.01692 5.15398 R18 2.03434 0.00022 0.00000 -0.00046 -0.00036 2.03398 R19 2.02768 -0.00048 0.00000 0.00140 0.00137 2.02906 R20 4.95325 0.00201 0.00000 0.01304 0.01308 4.96633 R21 4.12068 -0.00309 0.00000 -0.06477 -0.06450 4.05618 R22 5.51439 0.00608 0.00000 0.07520 0.07495 5.58934 R23 4.97588 -0.00870 0.00000 -0.09559 -0.09589 4.87999 R24 4.57908 0.00568 0.00000 0.02824 0.02828 4.60736 R25 5.06380 0.00121 0.00000 0.01032 0.01070 5.07449 R26 4.83695 -0.00652 0.00000 -0.07335 -0.07370 4.76325 R27 4.80527 0.00091 0.00000 -0.02195 -0.02191 4.78336 R28 5.63841 0.00832 0.00000 0.08524 0.08508 5.72348 R29 2.02622 -0.00025 0.00000 0.00114 0.00115 2.02737 R30 2.03250 0.00020 0.00000 0.00010 0.00015 2.03266 R31 2.59459 -0.00307 0.00000 0.00282 0.00286 2.59745 R32 2.59326 -0.00661 0.00000 0.00254 0.00257 2.59583 R33 2.02121 -0.00124 0.00000 0.00041 0.00059 2.02180 R34 2.03696 0.00067 0.00000 -0.00046 -0.00036 2.03660 R35 2.02209 -0.00039 0.00000 0.00154 0.00152 2.02361 A1 2.04242 -0.00042 0.00000 -0.00680 -0.00750 2.03492 A2 2.08942 -0.00150 0.00000 -0.00516 -0.00611 2.08331 A3 2.11807 -0.00017 0.00000 -0.00548 -0.00612 2.11195 A4 2.13278 -0.00134 0.00000 -0.00769 -0.00834 2.12444 A5 2.08362 0.00090 0.00000 -0.00063 -0.00073 2.08289 A6 2.05005 -0.00061 0.00000 0.00144 0.00146 2.05150 A7 2.10152 -0.00006 0.00000 -0.00520 -0.00603 2.09549 A8 2.11245 -0.00104 0.00000 -0.00504 -0.00553 2.10692 A9 2.03137 -0.00056 0.00000 -0.00650 -0.00703 2.02434 A10 2.03848 -0.00082 0.00000 -0.00626 -0.00699 2.03149 A11 2.11098 -0.00067 0.00000 -0.00471 -0.00540 2.10558 A12 2.10249 -0.00055 0.00000 -0.00528 -0.00600 2.09649 A13 2.14752 -0.00048 0.00000 -0.00718 -0.00790 2.13961 A14 2.05918 -0.00033 0.00000 -0.00076 -0.00090 2.05828 A15 2.05611 -0.00048 0.00000 -0.00053 -0.00054 2.05556 A16 2.09529 -0.00023 0.00000 -0.00422 -0.00498 2.09031 A17 2.11556 -0.00119 0.00000 -0.00502 -0.00554 2.11002 A18 2.03683 0.00002 0.00000 -0.00693 -0.00750 2.02933 D1 -0.28188 -0.00826 0.00000 -0.07008 -0.06991 -0.35179 D2 3.06031 -0.00196 0.00000 -0.02943 -0.02940 3.03091 D3 -3.14105 0.00048 0.00000 0.00337 0.00331 -3.13774 D4 0.20113 0.00677 0.00000 0.04402 0.04382 0.24495 D5 0.29176 0.00798 0.00000 0.06802 0.06786 0.35962 D6 3.13076 0.00141 0.00000 0.00164 0.00171 3.13247 D7 -3.04676 0.00196 0.00000 0.02792 0.02783 -3.01893 D8 -0.20777 -0.00460 0.00000 -0.03846 -0.03831 -0.24608 D9 3.12857 0.00001 0.00000 0.00038 0.00040 3.12896 D10 0.20754 0.00696 0.00000 0.04559 0.04539 0.25293 D11 -0.28744 -0.00889 0.00000 -0.07047 -0.07033 -0.35777 D12 3.07472 -0.00194 0.00000 -0.02526 -0.02534 3.04938 D13 0.26292 0.00746 0.00000 0.06601 0.06586 0.32878 D14 3.11208 0.00179 0.00000 -0.00017 -0.00015 3.11193 D15 -3.09887 0.00054 0.00000 0.02085 0.02089 -3.07798 D16 -0.24972 -0.00513 0.00000 -0.04533 -0.04512 -0.29484 Item Value Threshold Converged? Maximum Force 0.012877 0.000450 NO RMS Force 0.004119 0.000300 NO Maximum Displacement 0.087655 0.001800 NO RMS Displacement 0.025910 0.001200 NO Predicted change in Energy=-8.561300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010401 -0.020392 -0.024272 2 1 0 -0.056489 0.031174 1.045325 3 1 0 0.978121 0.146048 -0.452866 4 6 0 -1.132987 0.115552 -0.779752 5 6 0 -2.382154 -0.090065 -0.243829 6 1 0 -2.527549 -0.035662 0.821254 7 1 0 -3.263455 0.028496 -0.845619 8 1 0 -1.054079 0.166636 -1.846716 9 1 0 1.005702 -2.171755 0.662401 10 6 0 0.175060 -2.129509 -0.015263 11 1 0 0.399231 -2.279956 -1.056467 12 6 0 -1.111421 -2.285611 0.442869 13 6 0 -2.204729 -2.224396 -0.386504 14 1 0 -1.280408 -2.212485 1.496798 15 1 0 -2.078255 -2.353696 -1.448939 16 1 0 -3.193600 -2.376729 -0.004872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072926 0.000000 3 H 1.071390 1.824333 0.000000 4 C 1.377159 2.120583 2.136483 0.000000 5 C 2.403618 2.661829 3.375039 1.374740 0.000000 6 H 2.675133 2.482098 3.734450 2.128588 1.076337 7 H 3.375668 3.722943 4.261342 2.133263 1.073732 8 H 2.118821 3.062260 2.464362 1.071097 2.097361 9 H 2.467895 2.475435 2.572312 3.447545 4.078266 10 C 2.115554 2.418060 2.452460 2.708455 3.278860 11 H 2.514408 3.156982 2.566114 2.857048 3.632094 12 C 2.570588 2.615975 3.328886 2.694596 2.628067 13 C 3.145735 3.428216 3.969123 2.603580 2.146440 14 H 2.963969 2.595344 3.803264 3.259473 2.957751 15 H 3.440417 3.999562 4.072138 2.727367 2.582377 16 H 3.977226 4.091744 4.895748 3.325362 2.438110 6 7 8 9 10 6 H 0.000000 7 H 1.823222 0.000000 8 H 3.054521 2.429531 0.000000 9 H 4.131827 5.033978 4.000805 0.000000 10 C 3.519667 4.143654 3.183911 1.072837 0.000000 11 H 4.138688 4.334591 2.953374 1.825931 1.075636 12 C 2.685305 3.412703 3.355443 2.131518 1.374513 13 C 2.520604 2.531247 3.028737 3.377846 2.410440 14 H 2.598130 3.800183 4.109809 2.433963 2.100381 15 H 3.275504 2.728284 2.749406 3.741878 2.680134 16 H 2.570351 2.548891 3.799822 4.256924 3.377735 11 12 13 14 15 11 H 0.000000 12 C 2.128405 0.000000 13 C 2.689340 1.373655 0.000000 14 H 3.056943 1.069893 2.097936 0.000000 15 H 2.509464 2.125639 1.077722 3.055138 0.000000 16 H 3.744817 2.131723 1.070847 2.437681 1.824789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045997 -1.549783 0.209991 2 1 0 -0.117601 -1.497326 1.269073 3 1 0 -0.354582 -2.405362 -0.295376 4 6 0 1.051158 -0.797643 -0.356140 5 6 0 1.578958 0.300176 0.281144 6 1 0 1.468799 0.410081 1.346173 7 1 0 2.368261 0.870278 -0.171498 8 1 0 1.281662 -0.926068 -1.394226 9 1 0 -2.325192 -0.877460 0.336289 10 6 0 -1.606955 -0.298455 -0.211315 11 1 0 -1.623123 -0.404576 -1.281581 12 6 0 -1.001188 0.792745 0.364545 13 6 0 -0.066012 1.553257 -0.294239 14 1 0 -1.079958 0.907934 1.425298 15 1 0 0.000797 1.506621 -1.368876 16 1 0 0.369187 2.414097 0.170809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827049 4.0492992 2.5239438 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 232.6045087491 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) = -231.603892705 A.U. after 14 cycles Convg = 0.2009D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003802005 -0.014783877 -0.007048915 2 1 0.002457342 0.006841738 -0.000582672 3 1 0.000857457 0.005704003 0.000446947 4 6 -0.000680323 0.032303657 -0.001226400 5 6 0.004848807 -0.012954388 -0.009679544 6 1 -0.001009035 0.000788321 -0.002878389 7 1 0.000083653 0.001611135 0.000412973 8 1 0.002212166 0.002579999 -0.002885625 9 1 0.000525113 -0.003688384 -0.000407330 10 6 -0.005074241 0.019880777 0.001947101 11 1 0.000542562 -0.001772044 0.002351882 12 6 -0.003041622 -0.038707575 0.001849969 13 6 -0.002015360 0.010911576 0.009302005 14 1 -0.000391790 -0.004140371 0.004849026 15 1 -0.002020248 0.000753834 0.003142720 16 1 -0.001096486 -0.005328400 0.000406253 ------------------------------------------------------------------- Cartesian Forces: Max 0.038707575 RMS 0.009112657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009762921 RMS 0.003211210 Search for a saddle point. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04525 0.00604 0.00746 0.01135 0.01303 Eigenvalues --- 0.01569 0.01641 0.01801 0.02010 0.02190 Eigenvalues --- 0.02336 0.02354 0.02575 0.02764 0.03807 Eigenvalues --- 0.04518 0.07472 0.08940 0.10383 0.11140 Eigenvalues --- 0.11490 0.11568 0.11817 0.12020 0.12984 Eigenvalues --- 0.14158 0.16640 0.17570 0.26644 0.33182 Eigenvalues --- 0.34935 0.35407 0.36725 0.37221 0.38117 Eigenvalues --- 0.38759 0.39019 0.39506 0.39776 0.42606 Eigenvalues --- 0.44699 0.516991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00603 0.00139 -0.14096 0.15205 0.37724 R6 R7 R8 R9 R10 1 0.18203 0.08413 0.06025 0.15842 -0.08769 R11 R12 R13 R14 R15 1 0.09502 0.13241 0.00056 0.11594 0.02651 R16 R17 R18 R19 R20 1 -0.04701 0.03724 0.01194 0.00314 -0.07549 R21 R22 R23 R24 R25 1 -0.33693 -0.02300 -0.22048 -0.07568 0.03155 R26 R27 R28 R29 R30 1 -0.19762 -0.15265 -0.01162 -0.00358 -0.01095 R31 R32 R33 R34 R35 1 -0.13594 0.13099 -0.00281 0.01346 -0.00237 A1 A2 A3 A4 A5 1 -0.00743 0.07610 0.03434 -0.00498 0.03104 A6 A7 A8 A9 A10 1 -0.02780 -0.05019 -0.01659 -0.01360 0.01212 A11 A12 A13 A14 A15 1 0.02715 0.05193 0.00635 0.02505 -0.02493 A16 A17 A18 D1 D2 1 -0.05607 -0.02039 -0.00648 0.09191 0.10406 D3 D4 D5 D6 D7 1 -0.24026 -0.22811 0.09376 -0.16188 0.08954 D8 D9 D10 D11 D12 1 -0.16610 -0.18054 -0.20524 0.12855 0.10385 D13 D14 D15 D16 1 0.04026 -0.22900 0.07210 -0.19716 RFO step: Lambda0=5.688377603D-05 Lambda=-1.76434476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02621585 RMS(Int)= 0.00058999 Iteration 2 RMS(Cart)= 0.00045686 RMS(Int)= 0.00031979 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02754 -0.00047 0.00000 0.00042 0.00051 2.02805 R2 2.02463 0.00005 0.00000 0.00191 0.00186 2.02650 R3 2.60245 -0.00059 0.00000 0.00494 0.00488 2.60733 R4 4.66365 0.00062 0.00000 -0.00449 -0.00450 4.65915 R5 3.99782 -0.00368 0.00000 -0.05055 -0.05039 3.94743 R6 4.75154 -0.00353 0.00000 -0.05356 -0.05368 4.69786 R7 4.85771 0.00443 0.00000 0.04386 0.04383 4.90153 R8 5.60109 0.00533 0.00000 0.08172 0.08156 5.68265 R9 4.56947 -0.00212 0.00000 -0.02338 -0.02371 4.54576 R10 4.94348 0.00445 0.00000 0.05177 0.05208 4.99555 R11 4.63448 0.00280 0.00000 0.01524 0.01533 4.64981 R12 2.59788 -0.00370 0.00000 0.00442 0.00440 2.60228 R13 2.02408 -0.00059 0.00000 0.00132 0.00142 2.02550 R14 5.11824 -0.00014 0.00000 -0.01463 -0.01447 5.10377 R15 5.09205 0.00976 0.00000 0.09059 0.09041 5.18246 R16 4.92005 0.00452 0.00000 0.03850 0.03853 4.95859 R17 5.15398 0.00194 0.00000 0.01615 0.01638 5.17036 R18 2.03398 -0.00006 0.00000 -0.00083 -0.00073 2.03325 R19 2.02906 -0.00021 0.00000 0.00140 0.00135 2.03041 R20 4.96633 0.00164 0.00000 0.01368 0.01368 4.98001 R21 4.05618 -0.00298 0.00000 -0.06543 -0.06514 3.99105 R22 5.58934 0.00529 0.00000 0.08332 0.08302 5.67236 R23 4.87999 -0.00724 0.00000 -0.09684 -0.09718 4.78281 R24 4.60736 0.00405 0.00000 0.02069 0.02077 4.62813 R25 5.07449 0.00120 0.00000 0.01562 0.01605 5.09054 R26 4.76325 -0.00544 0.00000 -0.07305 -0.07343 4.68983 R27 4.78336 0.00016 0.00000 -0.02814 -0.02805 4.75531 R28 5.72348 0.00688 0.00000 0.08415 0.08398 5.80746 R29 2.02737 -0.00003 0.00000 0.00137 0.00137 2.02874 R30 2.03266 0.00004 0.00000 -0.00013 -0.00007 2.03259 R31 2.59745 -0.00140 0.00000 0.00474 0.00482 2.60227 R32 2.59583 -0.00377 0.00000 0.00463 0.00468 2.60051 R33 2.02180 -0.00073 0.00000 0.00129 0.00153 2.02333 R34 2.03660 0.00017 0.00000 -0.00104 -0.00091 2.03568 R35 2.02361 -0.00001 0.00000 0.00208 0.00204 2.02565 A1 2.03492 -0.00065 0.00000 -0.00931 -0.00992 2.02500 A2 2.08331 -0.00115 0.00000 -0.00446 -0.00533 2.07798 A3 2.11195 -0.00029 0.00000 -0.00687 -0.00739 2.10457 A4 2.12444 -0.00106 0.00000 -0.00748 -0.00811 2.11633 A5 2.08289 0.00041 0.00000 -0.00245 -0.00248 2.08041 A6 2.05150 -0.00031 0.00000 0.00244 0.00251 2.05401 A7 2.09549 -0.00021 0.00000 -0.00577 -0.00655 2.08894 A8 2.10692 -0.00078 0.00000 -0.00590 -0.00629 2.10063 A9 2.02434 -0.00063 0.00000 -0.00754 -0.00800 2.01634 A10 2.03149 -0.00091 0.00000 -0.00824 -0.00892 2.02257 A11 2.10558 -0.00060 0.00000 -0.00569 -0.00632 2.09926 A12 2.09649 -0.00054 0.00000 -0.00573 -0.00640 2.09009 A13 2.13961 -0.00056 0.00000 -0.00811 -0.00880 2.13081 A14 2.05828 -0.00028 0.00000 -0.00072 -0.00077 2.05750 A15 2.05556 -0.00034 0.00000 -0.00018 -0.00010 2.05546 A16 2.09031 -0.00027 0.00000 -0.00434 -0.00505 2.08526 A17 2.11002 -0.00089 0.00000 -0.00617 -0.00661 2.10341 A18 2.02933 -0.00027 0.00000 -0.00836 -0.00887 2.02046 D1 -0.35179 -0.00653 0.00000 -0.06852 -0.06834 -0.42012 D2 3.03091 -0.00182 0.00000 -0.03238 -0.03234 2.99857 D3 -3.13774 0.00036 0.00000 0.00017 0.00007 -3.13767 D4 0.24495 0.00508 0.00000 0.03631 0.03607 0.28102 D5 0.35962 0.00627 0.00000 0.06619 0.06603 0.42565 D6 3.13247 0.00103 0.00000 0.00421 0.00433 3.13680 D7 -3.01893 0.00173 0.00000 0.03005 0.02992 -2.98901 D8 -0.24608 -0.00351 0.00000 -0.03193 -0.03177 -0.27785 D9 3.12896 0.00009 0.00000 -0.00070 -0.00069 3.12827 D10 0.25293 0.00526 0.00000 0.03869 0.03847 0.29140 D11 -0.35777 -0.00698 0.00000 -0.06840 -0.06826 -0.42603 D12 3.04938 -0.00180 0.00000 -0.02901 -0.02910 3.02028 D13 0.32878 0.00596 0.00000 0.06690 0.06676 0.39555 D14 3.11193 0.00130 0.00000 0.00429 0.00434 3.11627 D15 -3.07798 0.00080 0.00000 0.02749 0.02755 -3.05043 D16 -0.29484 -0.00386 0.00000 -0.03512 -0.03487 -0.32971 Item Value Threshold Converged? Maximum Force 0.009763 0.000450 NO RMS Force 0.003211 0.000300 NO Maximum Displacement 0.097522 0.001800 NO RMS Displacement 0.026238 0.001200 NO Predicted change in Energy=-6.653928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016699 -0.026914 -0.027935 2 1 0 -0.056932 0.040261 1.040625 3 1 0 0.984591 0.168849 -0.446086 4 6 0 -1.122542 0.133377 -0.789590 5 6 0 -2.372543 -0.109654 -0.265425 6 1 0 -2.527043 -0.042453 0.797250 7 1 0 -3.250410 0.024059 -0.870328 8 1 0 -1.033774 0.199235 -1.855723 9 1 0 1.002794 -2.181406 0.653637 10 6 0 0.164822 -2.110498 -0.013681 11 1 0 0.381046 -2.260598 -1.056578 12 6 0 -1.114605 -2.310538 0.454669 13 6 0 -2.216316 -2.213521 -0.364209 14 1 0 -1.273648 -2.264092 1.512473 15 1 0 -2.099428 -2.341449 -1.427418 16 1 0 -3.199325 -2.397008 0.021869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073198 0.000000 3 H 1.072375 1.819784 0.000000 4 C 1.379740 2.119879 2.135243 0.000000 5 C 2.402441 2.662761 3.373507 1.377067 0.000000 6 H 2.674284 2.483450 3.731234 2.126406 1.075948 7 H 3.374349 3.721600 4.258660 2.132203 1.074448 8 H 2.120247 3.060772 2.462072 1.071847 2.101610 9 H 2.465514 2.491702 2.594883 3.458060 4.065677 10 C 2.088892 2.405514 2.460573 2.700799 3.241138 11 H 2.486001 3.143889 2.576660 2.839573 3.582560 12 C 2.593780 2.643534 3.371252 2.742437 2.635305 13 C 3.143357 3.422869 3.991015 2.623971 2.111972 14 H 3.007128 2.648222 3.854192 3.327189 3.001682 15 H 3.434184 3.991938 4.095825 2.736036 2.530954 16 H 3.995327 4.105214 4.930290 3.372587 2.449101 6 7 8 9 10 6 H 0.000000 7 H 1.818928 0.000000 8 H 3.053937 2.432112 0.000000 9 H 4.129830 5.027553 4.013969 0.000000 10 C 3.490066 4.117522 3.188200 1.073563 0.000000 11 H 4.100467 4.294394 2.948071 1.821450 1.075601 12 C 2.693799 3.430397 3.412243 2.130643 1.377062 13 C 2.481749 2.516401 3.073176 3.376346 2.409004 14 H 2.649193 3.849801 4.179745 2.434466 2.102839 15 H 3.227598 2.689003 2.788214 3.739009 2.679332 16 H 2.568484 2.580734 3.867227 4.254812 3.376513 11 12 13 14 15 11 H 0.000000 12 C 2.126813 0.000000 13 C 2.688472 1.376133 0.000000 14 H 3.055822 1.070702 2.100742 0.000000 15 H 2.509345 2.124402 1.077238 3.054646 0.000000 16 H 3.741753 2.130928 1.071929 2.438812 1.820246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203865 -1.534878 0.223691 2 1 0 0.033601 -1.493088 1.282472 3 1 0 -0.071451 -2.450814 -0.261335 4 6 0 1.149194 -0.700489 -0.336517 5 6 0 1.516475 0.476585 0.276604 6 1 0 1.392357 0.584895 1.339866 7 1 0 2.257488 1.113445 -0.170326 8 1 0 1.416395 -0.830036 -1.366409 9 1 0 -2.224516 -1.115334 0.299219 10 6 0 -1.540090 -0.476907 -0.226623 11 1 0 -1.520950 -0.588787 -1.296219 12 6 0 -1.108523 0.699073 0.345321 13 6 0 -0.220133 1.537337 -0.288571 14 1 0 -1.245448 0.822792 1.400000 15 1 0 -0.123448 1.494396 -1.360602 16 1 0 0.081242 2.458205 0.169911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793260 4.0596115 2.5166416 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 232.5295811731 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) = -231.610463464 A.U. after 14 cycles Convg = 0.2599D-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 0.003117612 -0.011151871 -0.005269865 2 1 0.002211060 0.005471673 -0.000476782 3 1 0.000747172 0.003766546 0.000404866 4 6 -0.000276947 0.022926618 -0.001029025 5 6 0.002763965 -0.010045023 -0.006966361 6 1 -0.001024451 0.000719947 -0.002409559 7 1 0.000088522 0.000733586 0.000412565 8 1 0.001904118 0.002481324 -0.002383101 9 1 0.000439345 -0.002404155 -0.000465597 10 6 -0.003521399 0.015238289 0.001309563 11 1 0.000593231 -0.001177578 0.002029328 12 6 -0.002086154 -0.028056053 0.001324946 13 6 -0.001949844 0.008785650 0.006312107 14 1 -0.000324679 -0.004286429 0.004251381 15 1 -0.001743380 0.000450685 0.002698009 16 1 -0.000938173 -0.003453209 0.000257523 ------------------------------------------------------------------- Cartesian Forces: Max 0.028056053 RMS 0.006695154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006941948 RMS 0.002374011 Search for a saddle point. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04497 0.00613 0.00846 0.01132 0.01301 Eigenvalues --- 0.01557 0.01636 0.01795 0.02012 0.02178 Eigenvalues --- 0.02340 0.02353 0.02587 0.02856 0.03788 Eigenvalues --- 0.04500 0.07244 0.08856 0.10123 0.10950 Eigenvalues --- 0.11274 0.11343 0.11716 0.11930 0.12781 Eigenvalues --- 0.14058 0.16505 0.17497 0.26582 0.33120 Eigenvalues --- 0.34874 0.35374 0.36609 0.37128 0.38006 Eigenvalues --- 0.38682 0.38890 0.39372 0.39752 0.42526 Eigenvalues --- 0.44611 0.515801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00629 0.00189 -0.14080 0.15208 0.37954 R6 R7 R8 R9 R10 1 0.18430 0.08349 0.05910 0.16040 -0.08771 R11 R12 R13 R14 R15 1 0.09407 0.13276 0.00061 0.11887 0.02378 R16 R17 R18 R19 R20 1 -0.04778 0.03760 0.01200 0.00257 -0.07709 R21 R22 R23 R24 R25 1 -0.33533 -0.02602 -0.21839 -0.07554 0.03271 R26 R27 R28 R29 R30 1 -0.19645 -0.15069 -0.01372 -0.00320 -0.01081 R31 R32 R33 R34 R35 1 -0.13671 0.13114 -0.00302 0.01353 -0.00261 A1 A2 A3 A4 A5 1 -0.00015 0.08349 0.04115 -0.00480 0.03073 A6 A7 A8 A9 A10 1 -0.02777 -0.05497 -0.02067 -0.01794 0.01848 A11 A12 A13 A14 A15 1 0.03339 0.05821 0.00603 0.02493 -0.02337 A16 A17 A18 D1 D2 1 -0.06084 -0.02507 -0.01132 0.09262 0.10458 D3 D4 D5 D6 D7 1 -0.23907 -0.22711 0.09128 -0.16048 0.08840 D8 D9 D10 D11 D12 1 -0.16337 -0.17964 -0.20432 0.12851 0.10383 D13 D14 D15 D16 1 0.03831 -0.22726 0.07096 -0.19460 RFO step: Lambda0=3.252079929D-05 Lambda=-1.17345402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.02660483 RMS(Int)= 0.00056618 Iteration 2 RMS(Cart)= 0.00044261 RMS(Int)= 0.00029689 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00038 0.00000 0.00049 0.00058 2.02863 R2 2.02650 0.00026 0.00000 0.00223 0.00215 2.02864 R3 2.60733 0.00015 0.00000 0.00568 0.00562 2.61295 R4 4.65915 0.00022 0.00000 -0.00772 -0.00772 4.65143 R5 3.94743 -0.00300 0.00000 -0.04978 -0.04960 3.89784 R6 4.69786 -0.00287 0.00000 -0.05680 -0.05695 4.64091 R7 4.90153 0.00328 0.00000 0.04351 0.04347 4.94500 R8 5.68265 0.00433 0.00000 0.09045 0.09024 5.77289 R9 4.54576 -0.00164 0.00000 -0.02030 -0.02063 4.52513 R10 4.99555 0.00366 0.00000 0.05862 0.05894 5.05450 R11 4.64981 0.00176 0.00000 0.00513 0.00527 4.65508 R12 2.60228 -0.00177 0.00000 0.00619 0.00620 2.60848 R13 2.02550 -0.00027 0.00000 0.00192 0.00202 2.02752 R14 5.10377 -0.00017 0.00000 -0.01744 -0.01727 5.08651 R15 5.18246 0.00694 0.00000 0.08477 0.08460 5.26706 R16 4.95859 0.00327 0.00000 0.03374 0.03374 4.99233 R17 5.17036 0.00155 0.00000 0.01603 0.01624 5.18660 R18 2.03325 -0.00026 0.00000 -0.00104 -0.00094 2.03230 R19 2.03041 -0.00005 0.00000 0.00121 0.00113 2.03154 R20 4.98001 0.00128 0.00000 0.01535 0.01530 4.99531 R21 3.99105 -0.00252 0.00000 -0.06478 -0.06447 3.92658 R22 5.67236 0.00431 0.00000 0.09365 0.09327 5.76563 R23 4.78281 -0.00557 0.00000 -0.09538 -0.09575 4.68706 R24 4.62813 0.00261 0.00000 0.01150 0.01164 4.63977 R25 5.09054 0.00119 0.00000 0.02456 0.02503 5.11557 R26 4.68983 -0.00417 0.00000 -0.06946 -0.06986 4.61996 R27 4.75531 -0.00030 0.00000 -0.03455 -0.03440 4.72091 R28 5.80746 0.00525 0.00000 0.08025 0.08007 5.88753 R29 2.02874 0.00009 0.00000 0.00144 0.00144 2.03018 R30 2.03259 -0.00009 0.00000 -0.00038 -0.00029 2.03230 R31 2.60227 -0.00036 0.00000 0.00612 0.00623 2.60850 R32 2.60051 -0.00192 0.00000 0.00640 0.00649 2.60701 R33 2.02333 -0.00042 0.00000 0.00213 0.00245 2.02578 R34 2.03568 -0.00020 0.00000 -0.00145 -0.00131 2.03438 R35 2.02565 0.00021 0.00000 0.00239 0.00231 2.02797 A1 2.02500 -0.00071 0.00000 -0.01110 -0.01157 2.01343 A2 2.07798 -0.00081 0.00000 -0.00325 -0.00397 2.07402 A3 2.10457 -0.00030 0.00000 -0.00758 -0.00793 2.09664 A4 2.11633 -0.00076 0.00000 -0.00683 -0.00743 2.10890 A5 2.08041 0.00008 0.00000 -0.00387 -0.00385 2.07657 A6 2.05401 -0.00010 0.00000 0.00317 0.00329 2.05730 A7 2.08894 -0.00024 0.00000 -0.00582 -0.00653 2.08240 A8 2.10063 -0.00054 0.00000 -0.00654 -0.00680 2.09383 A9 2.01634 -0.00062 0.00000 -0.00833 -0.00870 2.00764 A10 2.02257 -0.00088 0.00000 -0.00987 -0.01045 2.01212 A11 2.09926 -0.00049 0.00000 -0.00625 -0.00678 2.09248 A12 2.09009 -0.00045 0.00000 -0.00565 -0.00623 2.08386 A13 2.13081 -0.00051 0.00000 -0.00878 -0.00947 2.12134 A14 2.05750 -0.00021 0.00000 -0.00020 -0.00015 2.05735 A15 2.05546 -0.00021 0.00000 0.00056 0.00076 2.05622 A16 2.08526 -0.00025 0.00000 -0.00425 -0.00490 2.08036 A17 2.10341 -0.00062 0.00000 -0.00711 -0.00746 2.09595 A18 2.02046 -0.00040 0.00000 -0.00939 -0.00984 2.01062 D1 -0.42012 -0.00485 0.00000 -0.06612 -0.06594 -0.48606 D2 2.99857 -0.00157 0.00000 -0.03515 -0.03510 2.96346 D3 -3.13767 0.00019 0.00000 -0.00509 -0.00521 3.14031 D4 0.28102 0.00347 0.00000 0.02588 0.02562 0.30665 D5 0.42565 0.00462 0.00000 0.06410 0.06394 0.48958 D6 3.13680 0.00078 0.00000 0.00738 0.00756 -3.13882 D7 -2.98901 0.00141 0.00000 0.03253 0.03237 -2.95664 D8 -0.27785 -0.00242 0.00000 -0.02418 -0.02401 -0.30186 D9 3.12827 0.00009 0.00000 -0.00315 -0.00314 3.12513 D10 0.29140 0.00363 0.00000 0.02840 0.02816 0.31956 D11 -0.42603 -0.00513 0.00000 -0.06550 -0.06538 -0.49142 D12 3.02028 -0.00159 0.00000 -0.03396 -0.03408 2.98621 D13 0.39555 0.00449 0.00000 0.06818 0.06808 0.46363 D14 3.11627 0.00097 0.00000 0.00990 0.00999 3.12626 D15 -3.05043 0.00095 0.00000 0.03654 0.03664 -3.01379 D16 -0.32971 -0.00257 0.00000 -0.02174 -0.02144 -0.35115 Item Value Threshold Converged? Maximum Force 0.006942 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.111164 0.001800 NO RMS Displacement 0.026664 0.001200 NO Predicted change in Energy=-4.749430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023062 -0.032605 -0.030801 2 1 0 -0.054363 0.051958 1.036562 3 1 0 0.990931 0.186252 -0.440384 4 6 0 -1.112643 0.149328 -0.798244 5 6 0 -2.364165 -0.128917 -0.286742 6 1 0 -2.530192 -0.046686 0.772628 7 1 0 -3.237705 0.015167 -0.896568 8 1 0 -1.012736 0.230386 -1.863421 9 1 0 1.000364 -2.188409 0.644497 10 6 0 0.155113 -2.090928 -0.011415 11 1 0 0.364834 -2.237960 -1.055916 12 6 0 -1.117160 -2.335105 0.465122 13 6 0 -2.228081 -2.201580 -0.341870 14 1 0 -1.265712 -2.322917 1.526708 15 1 0 -2.122835 -2.329302 -1.405619 16 1 0 -3.205323 -2.411029 0.049012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073503 0.000000 3 H 1.073512 1.814400 0.000000 4 C 1.382712 2.120366 2.134115 0.000000 5 C 2.402838 2.668151 3.373367 1.380349 0.000000 6 H 2.676714 2.491810 3.731482 2.124972 1.075449 7 H 3.374083 3.724515 4.256611 2.131562 1.075044 8 H 2.121448 3.059448 2.457979 1.072919 2.107457 9 H 2.461430 2.507072 2.610760 3.465734 4.053241 10 C 2.062646 2.394598 2.463362 2.691663 3.205004 11 H 2.455862 3.130162 2.578310 2.819304 3.533712 12 C 2.616783 2.674725 3.408992 2.787207 2.643404 13 C 3.141475 3.421047 4.009175 2.641827 2.077857 14 H 3.054882 2.710653 3.906126 3.397179 3.051038 15 H 3.430717 3.989138 4.117673 2.744631 2.480286 16 H 4.010703 4.119479 4.959226 3.413588 2.455263 6 7 8 9 10 6 H 0.000000 7 H 1.814005 0.000000 8 H 3.054209 2.435490 0.000000 9 H 4.131370 5.019148 4.024027 0.000000 10 C 3.464752 4.090274 3.190971 1.074324 0.000000 11 H 4.065271 4.252088 2.939812 1.815973 1.075446 12 C 2.707043 3.445967 3.466232 2.130165 1.380358 13 C 2.444779 2.498198 3.115549 3.375789 2.408539 14 H 2.710863 3.902263 4.251627 2.435465 2.106747 15 H 3.181358 2.645487 2.827350 3.738609 2.681357 16 H 2.563112 2.604150 3.929620 4.253464 3.376187 11 12 13 14 15 11 H 0.000000 12 C 2.125864 0.000000 13 C 2.689683 1.379569 0.000000 14 H 3.055461 1.071999 2.105341 0.000000 15 H 2.513788 2.123932 1.076546 3.055035 0.000000 16 H 3.741234 2.130571 1.073153 2.439967 1.815050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433689 -1.484997 0.236042 2 1 0 0.257174 -1.467958 1.294796 3 1 0 0.333380 -2.446163 -0.231426 4 6 0 1.263785 -0.527450 -0.317075 5 6 0 1.402424 0.713630 0.271025 6 1 0 1.262549 0.811711 1.332819 7 1 0 2.049683 1.448646 -0.172288 8 1 0 1.574818 -0.636278 -1.338138 9 1 0 -2.027298 -1.446392 0.262260 10 6 0 -1.420152 -0.716074 -0.239917 11 1 0 -1.358723 -0.825826 -1.307983 12 6 0 -1.234010 0.529553 0.325018 13 6 0 -0.445881 1.486243 -0.280630 14 1 0 -1.442738 0.642068 1.370462 15 1 0 -0.319423 1.462682 -1.349463 16 1 0 -0.328561 2.452087 0.172181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5813949 4.0655064 2.5083304 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 232.4383680431 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) = -231.615140357 A.U. after 14 cycles Convg = 0.4532D-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 0.002222842 -0.007374995 -0.003462376 2 1 0.001774519 0.004033991 -0.000361668 3 1 0.000563194 0.002109865 0.000272722 4 6 -0.000064074 0.014558828 -0.000743346 5 6 0.001283938 -0.006784924 -0.004359848 6 1 -0.000955866 0.000748797 -0.001805299 7 1 0.000055997 0.000135975 0.000323866 8 1 0.001413620 0.002065902 -0.001675409 9 1 0.000328543 -0.001321805 -0.000394359 10 6 -0.002169357 0.010321917 0.000702661 11 1 0.000543902 -0.000739712 0.001596665 12 6 -0.001291150 -0.018204510 0.000869299 13 6 -0.001390438 0.006158576 0.003598642 14 1 -0.000225123 -0.003932443 0.003177986 15 1 -0.001365133 0.000036409 0.002087127 16 1 -0.000725414 -0.001811869 0.000173335 ------------------------------------------------------------------- Cartesian Forces: Max 0.018204510 RMS 0.004397714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004403007 RMS 0.001586484 Search for a saddle point. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04468 0.00615 0.00929 0.01136 0.01298 Eigenvalues --- 0.01544 0.01632 0.01788 0.02010 0.02165 Eigenvalues --- 0.02336 0.02351 0.02586 0.02964 0.03771 Eigenvalues --- 0.04482 0.06994 0.08758 0.09844 0.10681 Eigenvalues --- 0.11054 0.11181 0.11617 0.11840 0.12585 Eigenvalues --- 0.13961 0.16362 0.17418 0.26512 0.33043 Eigenvalues --- 0.34803 0.35338 0.36482 0.37035 0.37879 Eigenvalues --- 0.38570 0.38799 0.39247 0.39727 0.42440 Eigenvalues --- 0.44525 0.514181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00662 0.00243 -0.14055 0.15220 0.38149 R6 R7 R8 R9 R10 1 0.18631 0.08288 0.05845 0.16253 -0.08826 R11 R12 R13 R14 R15 1 0.09331 0.13290 0.00063 0.12159 0.02144 R16 R17 R18 R19 R20 1 -0.04858 0.03803 0.01213 0.00191 -0.07873 R21 R22 R23 R24 R25 1 -0.33388 -0.02964 -0.21658 -0.07530 0.03365 R26 R27 R28 R29 R30 1 -0.19590 -0.14843 -0.01550 -0.00286 -0.01062 R31 R32 R33 R34 R35 1 -0.13754 0.13136 -0.00333 0.01355 -0.00284 A1 A2 A3 A4 A5 1 0.00638 0.09030 0.04695 -0.00460 0.03044 A6 A7 A8 A9 A10 1 -0.02774 -0.05947 -0.02424 -0.02186 0.02454 A11 A12 A13 A14 A15 1 0.03914 0.06397 0.00570 0.02435 -0.02152 A16 A17 A18 D1 D2 1 -0.06540 -0.02928 -0.01587 0.09299 0.10481 D3 D4 D5 D6 D7 1 -0.23737 -0.22555 0.08904 -0.15890 0.08727 D8 D9 D10 D11 D12 1 -0.16067 -0.17850 -0.20324 0.12819 0.10345 D13 D14 D15 D16 1 0.03636 -0.22567 0.06954 -0.19249 RFO step: Lambda0=1.615919652D-05 Lambda=-6.45736166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.02698895 RMS(Int)= 0.00054567 Iteration 2 RMS(Cart)= 0.00044828 RMS(Int)= 0.00027562 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 -0.00031 0.00000 0.00051 0.00058 2.02921 R2 2.02864 0.00031 0.00000 0.00219 0.00209 2.03073 R3 2.61295 0.00044 0.00000 0.00571 0.00566 2.61861 R4 4.65143 0.00000 0.00000 -0.00854 -0.00851 4.64292 R5 3.89784 -0.00212 0.00000 -0.04481 -0.04460 3.85323 R6 4.64091 -0.00206 0.00000 -0.05709 -0.05729 4.58362 R7 4.94500 0.00219 0.00000 0.04437 0.04433 4.98933 R8 5.77289 0.00316 0.00000 0.10288 0.10260 5.87549 R9 4.52513 -0.00110 0.00000 -0.01286 -0.01316 4.51197 R10 5.05450 0.00277 0.00000 0.06889 0.06921 5.12371 R11 4.65508 0.00093 0.00000 -0.00454 -0.00436 4.65072 R12 2.60848 -0.00058 0.00000 0.00747 0.00751 2.61599 R13 2.02752 -0.00009 0.00000 0.00233 0.00242 2.02994 R14 5.08651 -0.00010 0.00000 -0.01806 -0.01789 5.06861 R15 5.26706 0.00440 0.00000 0.07763 0.07749 5.34455 R16 4.99233 0.00209 0.00000 0.02759 0.02757 5.01990 R17 5.18660 0.00116 0.00000 0.01704 0.01718 5.20379 R18 2.03230 -0.00037 0.00000 -0.00103 -0.00093 2.03137 R19 2.03154 0.00005 0.00000 0.00086 0.00073 2.03227 R20 4.99531 0.00094 0.00000 0.01907 0.01900 5.01431 R21 3.92658 -0.00180 0.00000 -0.06030 -0.06001 3.86657 R22 5.76563 0.00314 0.00000 0.10645 0.10597 5.87160 R23 4.68706 -0.00374 0.00000 -0.08758 -0.08796 4.59910 R24 4.63977 0.00141 0.00000 0.00193 0.00216 4.64194 R25 5.11557 0.00112 0.00000 0.03913 0.03961 5.15518 R26 4.61996 -0.00279 0.00000 -0.05885 -0.05927 4.56069 R27 4.72091 -0.00045 0.00000 -0.03917 -0.03895 4.68196 R28 5.88753 0.00352 0.00000 0.07153 0.07137 5.95891 R29 2.03018 0.00014 0.00000 0.00134 0.00132 2.03150 R30 2.03230 -0.00020 0.00000 -0.00063 -0.00052 2.03177 R31 2.60850 0.00019 0.00000 0.00697 0.00710 2.61560 R32 2.60701 -0.00078 0.00000 0.00781 0.00796 2.61497 R33 2.02578 -0.00028 0.00000 0.00294 0.00337 2.02915 R34 2.03438 -0.00044 0.00000 -0.00166 -0.00150 2.03288 R35 2.02797 0.00031 0.00000 0.00243 0.00230 2.03027 A1 2.01343 -0.00061 0.00000 -0.01166 -0.01196 2.00147 A2 2.07402 -0.00048 0.00000 -0.00150 -0.00204 2.07197 A3 2.09664 -0.00025 0.00000 -0.00769 -0.00786 2.08878 A4 2.10890 -0.00044 0.00000 -0.00523 -0.00577 2.10313 A5 2.07657 -0.00011 0.00000 -0.00497 -0.00490 2.07167 A6 2.05730 0.00000 0.00000 0.00331 0.00347 2.06078 A7 2.08240 -0.00017 0.00000 -0.00509 -0.00572 2.07669 A8 2.09383 -0.00032 0.00000 -0.00697 -0.00709 2.08674 A9 2.00764 -0.00053 0.00000 -0.00870 -0.00897 1.99868 A10 2.01212 -0.00073 0.00000 -0.01079 -0.01124 2.00087 A11 2.09248 -0.00034 0.00000 -0.00627 -0.00666 2.08583 A12 2.08386 -0.00031 0.00000 -0.00497 -0.00545 2.07841 A13 2.12134 -0.00037 0.00000 -0.00891 -0.00959 2.11174 A14 2.05735 -0.00013 0.00000 0.00095 0.00111 2.05847 A15 2.05622 -0.00011 0.00000 0.00173 0.00209 2.05831 A16 2.08036 -0.00019 0.00000 -0.00371 -0.00428 2.07608 A17 2.09595 -0.00036 0.00000 -0.00789 -0.00812 2.08783 A18 2.01062 -0.00041 0.00000 -0.00986 -0.01025 2.00037 D1 -0.48606 -0.00324 0.00000 -0.06224 -0.06207 -0.54813 D2 2.96346 -0.00122 0.00000 -0.03730 -0.03723 2.92623 D3 3.14031 0.00001 0.00000 -0.01139 -0.01152 3.12879 D4 0.30665 0.00203 0.00000 0.01355 0.01332 0.31996 D5 0.48958 0.00306 0.00000 0.06107 0.06094 0.55052 D6 -3.13882 0.00060 0.00000 0.01113 0.01136 -3.12747 D7 -2.95664 0.00104 0.00000 0.03501 0.03483 -2.92181 D8 -0.30186 -0.00142 0.00000 -0.01494 -0.01475 -0.31662 D9 3.12513 0.00005 0.00000 -0.00676 -0.00675 3.11838 D10 0.31956 0.00213 0.00000 0.01380 0.01356 0.33312 D11 -0.49142 -0.00338 0.00000 -0.06143 -0.06135 -0.55277 D12 2.98621 -0.00130 0.00000 -0.04087 -0.04104 2.94516 D13 0.46363 0.00306 0.00000 0.06938 0.06935 0.53298 D14 3.12626 0.00071 0.00000 0.01672 0.01687 -3.14006 D15 -3.01379 0.00097 0.00000 0.04870 0.04886 -2.96492 D16 -0.35115 -0.00137 0.00000 -0.00396 -0.00362 -0.35477 Item Value Threshold Converged? Maximum Force 0.004403 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.129370 0.001800 NO RMS Displacement 0.027095 0.001200 NO Predicted change in Energy=-2.908170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029177 -0.036391 -0.032752 2 1 0 -0.048199 0.067893 1.033179 3 1 0 0.996914 0.197302 -0.437315 4 6 0 -1.103819 0.163134 -0.805214 5 6 0 -2.357594 -0.146331 -0.306592 6 1 0 -2.537997 -0.045858 0.748344 7 1 0 -3.225586 0.002278 -0.923891 8 1 0 -0.992385 0.258434 -1.869359 9 1 0 0.998411 -2.192608 0.636432 10 6 0 0.146496 -2.071906 -0.008042 11 1 0 0.352093 -2.212668 -1.053940 12 6 0 -1.118878 -2.359428 0.473551 13 6 0 -2.239266 -2.188962 -0.320502 14 1 0 -1.256871 -2.391377 1.537951 15 1 0 -2.147951 -2.318228 -1.384550 16 1 0 -3.211156 -2.417631 0.076249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073811 0.000000 3 H 1.074616 1.808690 0.000000 4 C 1.385708 2.122049 2.132979 0.000000 5 C 2.404943 2.678467 3.374596 1.384321 0.000000 6 H 2.683390 2.508618 3.736377 2.124638 1.074956 7 H 3.374775 3.732320 4.254915 2.131163 1.075431 8 H 2.122178 3.058189 2.451898 1.074200 2.114207 9 H 2.456927 2.522432 2.620039 3.470912 4.042191 10 C 2.039043 2.387632 2.461055 2.682196 3.172923 11 H 2.425548 3.117252 2.569821 2.797495 3.488651 12 C 2.640241 2.711351 3.441384 2.828212 2.653458 13 C 3.140413 3.424415 4.022532 2.656415 2.046103 14 H 3.109177 2.786340 3.960111 3.469779 3.107115 15 H 3.431330 3.993488 4.137067 2.753725 2.433738 16 H 4.022679 4.134954 4.980912 3.446476 2.456408 6 7 8 9 10 6 H 0.000000 7 H 1.808719 0.000000 8 H 3.055139 2.438588 0.000000 9 H 4.138507 5.009419 4.031112 0.000000 10 C 3.447244 4.063491 3.192497 1.075023 0.000000 11 H 4.036820 4.209832 2.928972 1.809830 1.075168 12 C 2.728006 3.459583 3.515456 2.130087 1.384115 13 C 2.413414 2.477587 3.153318 3.376134 2.408982 14 H 2.786795 3.958041 4.324490 2.436912 2.112248 15 H 3.140866 2.599664 2.865233 3.741623 2.686994 16 H 2.555418 2.618482 3.983674 4.252634 3.376457 11 12 13 14 15 11 H 0.000000 12 C 2.125682 0.000000 13 C 2.693257 1.383780 0.000000 14 H 3.055912 1.073782 2.111852 0.000000 15 H 2.524018 2.124436 1.075754 3.056204 0.000000 16 H 3.743806 2.130461 1.074371 2.440593 1.809480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707564 1.375714 0.246775 2 1 0 -0.532255 1.396278 1.305980 3 1 0 -0.817609 2.342832 -0.208606 4 6 0 -1.360634 0.282110 -0.298860 5 6 0 -1.218748 -0.974204 0.264957 6 1 0 -1.066155 -1.054786 1.325972 7 1 0 -1.722044 -1.814739 -0.178604 8 1 0 -1.714424 0.344871 -1.311183 9 1 0 1.710405 1.811122 0.228464 10 6 0 1.229443 0.977314 -0.250193 11 1 0 1.122686 1.072647 -1.315792 12 6 0 1.343546 -0.285768 0.304225 13 6 0 0.714623 -1.375923 -0.270984 14 1 0 1.632153 -0.358181 1.335957 15 1 0 0.566343 -1.389207 -1.336387 16 1 0 0.816903 -2.346290 0.178681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871121 4.0646729 2.4981222 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 232.2992863434 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) = -231.617994116 A.U. after 14 cycles Convg = 0.3842D-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 0.001163906 -0.003688619 -0.001803267 2 1 0.001168868 0.002476940 -0.000222020 3 1 0.000347690 0.000888626 0.000090675 4 6 0.000077862 0.007493090 -0.000382584 5 6 0.000420113 -0.003546593 -0.002016601 6 1 -0.000752157 0.000705153 -0.001127483 7 1 -0.000040958 -0.000114781 0.000154913 8 1 0.000801665 0.001351958 -0.000872302 9 1 0.000223364 -0.000521817 -0.000200917 10 6 -0.001084228 0.005308255 0.000181627 11 1 0.000391944 -0.000428428 0.001078030 12 6 -0.000588196 -0.009400692 0.000588809 13 6 -0.000611557 0.003321066 0.001376853 14 1 -0.000112109 -0.002904232 0.001667469 15 1 -0.000907839 -0.000331174 0.001371328 16 1 -0.000498367 -0.000608753 0.000115470 ------------------------------------------------------------------- Cartesian Forces: Max 0.009400692 RMS 0.002298975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002209111 RMS 0.000860945 Search for a saddle point. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04443 0.00621 0.00967 0.01158 0.01293 Eigenvalues --- 0.01535 0.01629 0.01782 0.02007 0.02152 Eigenvalues --- 0.02330 0.02346 0.02580 0.03050 0.03763 Eigenvalues --- 0.04464 0.06744 0.08647 0.09577 0.10375 Eigenvalues --- 0.10879 0.11035 0.11521 0.11764 0.12408 Eigenvalues --- 0.13874 0.16216 0.17337 0.26439 0.32950 Eigenvalues --- 0.34728 0.35301 0.36358 0.36953 0.37740 Eigenvalues --- 0.38454 0.38738 0.39142 0.39704 0.42351 Eigenvalues --- 0.44448 0.512081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00700 0.00305 -0.14016 0.15214 0.38218 R6 R7 R8 R9 R10 1 0.18693 0.08287 0.05985 0.16443 -0.08874 R11 R12 R13 R14 R15 1 0.09230 0.13291 0.00067 0.12346 0.02059 R16 R17 R18 R19 R20 1 -0.04915 0.03840 0.01245 0.00113 -0.08014 R21 R22 R23 R24 R25 1 -0.33357 -0.03243 -0.21671 -0.07482 0.03465 R26 R27 R28 R29 R30 1 -0.19719 -0.14649 -0.01588 -0.00256 -0.01038 R31 R32 R33 R34 R35 1 -0.13842 0.13184 -0.00363 0.01358 -0.00308 A1 A2 A3 A4 A5 1 0.01161 0.09617 0.05128 -0.00453 0.03016 A6 A7 A8 A9 A10 1 -0.02765 -0.06376 -0.02728 -0.02525 0.02985 A11 A12 A13 A14 A15 1 0.04401 0.06883 0.00515 0.02317 -0.01925 A16 A17 A18 D1 D2 1 -0.06974 -0.03305 -0.02009 0.09245 0.10442 D3 D4 D5 D6 D7 1 -0.23533 -0.22335 0.08785 -0.15701 0.08669 D8 D9 D10 D11 D12 1 -0.15818 -0.17719 -0.20188 0.12697 0.10228 D13 D14 D15 D16 1 0.03534 -0.22398 0.06839 -0.19092 RFO step: Lambda0=3.774688342D-06 Lambda=-2.37787975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.02719651 RMS(Int)= 0.00053668 Iteration 2 RMS(Cart)= 0.00047222 RMS(Int)= 0.00025255 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 -0.00022 0.00000 0.00054 0.00058 2.02979 R2 2.03073 0.00024 0.00000 0.00181 0.00170 2.03243 R3 2.61861 0.00035 0.00000 0.00521 0.00519 2.62380 R4 4.64292 -0.00001 0.00000 -0.00439 -0.00431 4.63861 R5 3.85323 -0.00110 0.00000 -0.03335 -0.03313 3.82010 R6 4.58362 -0.00116 0.00000 -0.05121 -0.05143 4.53219 R7 4.98933 0.00120 0.00000 0.04686 0.04686 5.03619 R8 5.87549 0.00185 0.00000 0.11785 0.11749 5.99299 R9 4.51197 -0.00058 0.00000 0.00041 0.00019 4.51216 R10 5.12371 0.00174 0.00000 0.08302 0.08330 5.20701 R11 4.65072 0.00041 0.00000 -0.00897 -0.00879 4.64193 R12 2.61599 0.00001 0.00000 0.00775 0.00783 2.62382 R13 2.02994 -0.00002 0.00000 0.00243 0.00249 2.03244 R14 5.06861 0.00004 0.00000 -0.01412 -0.01399 5.05462 R15 5.34455 0.00221 0.00000 0.06873 0.06865 5.41319 R16 5.01990 0.00107 0.00000 0.02197 0.02192 5.04182 R17 5.20379 0.00077 0.00000 0.02198 0.02202 5.22581 R18 2.03137 -0.00038 0.00000 -0.00075 -0.00066 2.03071 R19 2.03227 0.00011 0.00000 0.00050 0.00034 2.03261 R20 5.01431 0.00059 0.00000 0.02590 0.02585 5.04016 R21 3.86657 -0.00097 0.00000 -0.04739 -0.04714 3.81943 R22 5.87160 0.00178 0.00000 0.11960 0.11902 5.99061 R23 4.59910 -0.00193 0.00000 -0.06776 -0.06811 4.53099 R24 4.64194 0.00054 0.00000 -0.00398 -0.00367 4.63827 R25 5.15518 0.00089 0.00000 0.05973 0.06016 5.21534 R26 4.56069 -0.00144 0.00000 -0.03701 -0.03739 4.52330 R27 4.68196 -0.00032 0.00000 -0.03708 -0.03681 4.64515 R28 5.95891 0.00182 0.00000 0.05780 0.05769 6.01660 R29 2.03150 0.00012 0.00000 0.00110 0.00105 2.03255 R30 2.03177 -0.00028 0.00000 -0.00089 -0.00077 2.03101 R31 2.61560 0.00028 0.00000 0.00723 0.00738 2.62297 R32 2.61497 -0.00017 0.00000 0.00845 0.00865 2.62362 R33 2.02915 -0.00031 0.00000 0.00346 0.00402 2.03317 R34 2.03288 -0.00055 0.00000 -0.00167 -0.00149 2.03139 R35 2.03027 0.00032 0.00000 0.00223 0.00204 2.03231 A1 2.00147 -0.00039 0.00000 -0.01094 -0.01110 1.99037 A2 2.07197 -0.00018 0.00000 0.00067 0.00031 2.07229 A3 2.08878 -0.00018 0.00000 -0.00765 -0.00769 2.08110 A4 2.10313 -0.00013 0.00000 -0.00196 -0.00237 2.10076 A5 2.07167 -0.00018 0.00000 -0.00592 -0.00584 2.06582 A6 2.06078 0.00001 0.00000 0.00235 0.00249 2.06327 A7 2.07669 -0.00005 0.00000 -0.00305 -0.00353 2.07316 A8 2.08674 -0.00013 0.00000 -0.00716 -0.00715 2.07959 A9 1.99868 -0.00038 0.00000 -0.00864 -0.00879 1.98988 A10 2.00087 -0.00048 0.00000 -0.01069 -0.01099 1.98988 A11 2.08583 -0.00017 0.00000 -0.00579 -0.00601 2.07982 A12 2.07841 -0.00013 0.00000 -0.00365 -0.00402 2.07439 A13 2.11174 -0.00018 0.00000 -0.00769 -0.00835 2.10339 A14 2.05847 -0.00005 0.00000 0.00268 0.00292 2.06138 A15 2.05831 -0.00005 0.00000 0.00300 0.00345 2.06176 A16 2.07608 -0.00011 0.00000 -0.00232 -0.00278 2.07330 A17 2.08783 -0.00013 0.00000 -0.00834 -0.00843 2.07939 A18 2.00037 -0.00032 0.00000 -0.00974 -0.01005 1.99032 D1 -0.54813 -0.00177 0.00000 -0.05621 -0.05607 -0.60420 D2 2.92623 -0.00077 0.00000 -0.03792 -0.03782 2.88841 D3 3.12879 -0.00013 0.00000 -0.01643 -0.01657 3.11222 D4 0.31996 0.00088 0.00000 0.00185 0.00168 0.32165 D5 0.55052 0.00166 0.00000 0.05597 0.05589 0.60641 D6 -3.12747 0.00042 0.00000 0.01495 0.01520 -3.11226 D7 -2.92181 0.00063 0.00000 0.03627 0.03612 -2.88570 D8 -0.31662 -0.00061 0.00000 -0.00476 -0.00457 -0.32119 D9 3.11838 -0.00003 0.00000 -0.01042 -0.01042 3.10796 D10 0.33312 0.00086 0.00000 -0.00479 -0.00503 0.32809 D11 -0.55277 -0.00180 0.00000 -0.05525 -0.05522 -0.60798 D12 2.94516 -0.00091 0.00000 -0.04962 -0.04983 2.89533 D13 0.53298 0.00169 0.00000 0.06876 0.06881 0.60178 D14 -3.14006 0.00045 0.00000 0.02384 0.02402 -3.11604 D15 -2.96492 0.00081 0.00000 0.06307 0.06332 -2.90161 D16 -0.35477 -0.00043 0.00000 0.01815 0.01853 -0.33625 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.149236 0.001800 NO RMS Displacement 0.027340 0.001200 NO Predicted change in Energy=-1.251482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035080 -0.036880 -0.033926 2 1 0 -0.037112 0.089874 1.030242 3 1 0 1.002034 0.203001 -0.439133 4 6 0 -1.096835 0.174845 -0.809653 5 6 0 -2.353673 -0.159058 -0.323127 6 1 0 -2.551590 -0.036966 0.726013 7 1 0 -3.214585 -0.012090 -0.950958 8 1 0 -0.974958 0.281361 -1.872923 9 1 0 0.996841 -2.194857 0.631978 10 6 0 0.139958 -2.055433 -0.002990 11 1 0 0.345185 -2.187231 -1.049710 12 6 0 -1.119679 -2.383319 0.479088 13 6 0 -2.248970 -2.177389 -0.301831 14 1 0 -1.248136 -2.470349 1.543750 15 1 0 -2.173978 -2.310654 -1.365864 16 1 0 -3.216197 -2.417204 0.102591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074119 0.000000 3 H 1.075516 1.803243 0.000000 4 C 1.388456 2.124958 2.131509 0.000000 5 C 2.409295 2.694444 3.377175 1.388467 0.000000 6 H 2.695992 2.535990 3.747452 2.125900 1.074604 7 H 3.376667 3.745916 4.253011 2.130675 1.075612 8 H 2.122112 3.056892 2.443438 1.075519 2.120540 9 H 2.454644 2.539227 2.626219 3.475236 4.035176 10 C 2.021512 2.387732 2.456403 2.674790 3.149114 11 H 2.398331 3.107662 2.552932 2.777850 3.453294 12 C 2.665039 2.755433 3.468984 2.864539 2.667138 13 C 3.141725 3.436163 4.031642 2.668015 2.021157 14 H 3.171353 2.878370 4.017697 3.543791 3.170096 15 H 3.438610 4.008747 4.155038 2.765377 2.397697 16 H 4.031796 4.153620 4.995239 3.470245 2.454466 6 7 8 9 10 6 H 0.000000 7 H 1.803445 0.000000 8 H 3.056398 2.439685 0.000000 9 H 4.154118 5.000626 4.036604 0.000000 10 C 3.442395 4.040650 3.193789 1.075579 0.000000 11 H 4.020962 4.172882 2.917944 1.803549 1.074762 12 C 2.759840 3.472231 3.557165 2.130387 1.388018 13 C 2.393627 2.458108 3.183847 3.377513 2.410634 14 H 2.879069 4.016656 4.395473 2.438677 2.119284 15 H 3.112587 2.557030 2.900568 3.749516 2.697566 16 H 2.548703 2.625745 4.025923 4.251985 3.377247 11 12 13 14 15 11 H 0.000000 12 C 2.126382 0.000000 13 C 2.699825 1.388359 0.000000 14 H 3.056937 1.075909 2.119827 0.000000 15 H 2.541922 2.126188 1.074965 3.057538 0.000000 16 H 3.750216 2.130325 1.075452 2.439882 1.803866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922858 1.244500 0.254990 2 1 0 -0.761172 1.302013 1.315312 3 1 0 -1.204592 2.179084 -0.196577 4 6 0 -1.404411 0.058740 -0.283426 5 6 0 -1.027834 -1.162504 0.259340 6 1 0 -0.873321 -1.231490 1.320537 7 1 0 -1.390811 -2.069843 -0.190020 8 1 0 -1.786989 0.072217 -1.288510 9 1 0 1.388747 2.068528 0.202670 10 6 0 1.031332 1.163687 -0.256012 11 1 0 0.887240 1.239269 -1.318385 12 6 0 1.400755 -0.060256 0.284437 13 6 0 0.923524 -1.244530 -0.260802 14 1 0 1.764590 -0.078276 1.296800 15 1 0 0.768299 -1.299864 -1.323060 16 1 0 1.204966 -2.179464 0.190069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918518 4.0527367 2.4838240 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 232.0338480841 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) = -231.619215567 A.U. after 14 cycles Convg = 0.3579D-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 -0.000052717 -0.000473948 -0.000503718 2 1 0.000424661 0.000741873 -0.000049655 3 1 0.000163495 0.000134526 -0.000083535 4 6 0.000216144 0.001966074 0.000033058 5 6 0.000235231 -0.000841699 -0.000279587 6 1 -0.000325754 0.000300133 -0.000444093 7 1 -0.000177258 -0.000038577 -0.000061932 8 1 0.000165953 0.000445746 -0.000116594 9 1 0.000142751 -0.000049114 0.000072733 10 6 -0.000408243 0.000698987 -0.000165319 11 1 0.000145423 -0.000142962 0.000483682 12 6 0.000025987 -0.002068304 0.000458167 13 6 0.000089932 0.000703473 0.000069013 14 1 0.000001077 -0.001045679 -0.000057907 15 1 -0.000370590 -0.000321230 0.000603940 16 1 -0.000276092 -0.000009298 0.000041750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068304 RMS 0.000548745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000542452 RMS 0.000249070 Search for a saddle point. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.04421 0.00645 0.00955 0.01178 0.01288 Eigenvalues --- 0.01544 0.01630 0.01776 0.02004 0.02141 Eigenvalues --- 0.02326 0.02338 0.02574 0.03088 0.03752 Eigenvalues --- 0.04445 0.06515 0.08526 0.09360 0.10085 Eigenvalues --- 0.10742 0.10903 0.11435 0.11711 0.12258 Eigenvalues --- 0.13805 0.16079 0.17260 0.26373 0.32832 Eigenvalues --- 0.34658 0.35271 0.36253 0.36894 0.37595 Eigenvalues --- 0.38367 0.38687 0.39069 0.39682 0.42263 Eigenvalues --- 0.44384 0.509801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00742 0.00381 -0.13950 0.15172 0.38103 R6 R7 R8 R9 R10 1 0.18502 0.08468 0.06655 0.16656 -0.08675 R11 R12 R13 R14 R15 1 0.09011 0.13305 0.00080 0.12387 0.02252 R16 R17 R18 R19 R20 1 -0.04940 0.03897 0.01302 0.00017 -0.08038 R21 R22 R23 R24 R25 1 -0.33525 -0.03108 -0.22000 -0.07433 0.03777 R26 R27 R28 R29 R30 1 -0.20052 -0.14586 -0.01416 -0.00231 -0.01008 R31 R32 R33 R34 R35 1 -0.13915 0.13288 -0.00362 0.01372 -0.00330 A1 A2 A3 A4 A5 1 0.01517 0.10095 0.05402 -0.00465 0.02975 A6 A7 A8 A9 A10 1 -0.02736 -0.06777 -0.02982 -0.02797 0.03388 A11 A12 A13 A14 A15 1 0.04767 0.07250 0.00412 0.02141 -0.01635 A16 A17 A18 D1 D2 1 -0.07364 -0.03653 -0.02392 0.09025 0.10277 D3 D4 D5 D6 D7 1 -0.23356 -0.22104 0.08885 -0.15439 0.08759 D8 D9 D10 D11 D12 1 -0.15565 -0.17609 -0.20100 0.12405 0.09913 D13 D14 D15 D16 1 0.03689 -0.22131 0.06945 -0.18876 RFO step: Lambda0=3.262524345D-07 Lambda=-2.07189480D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129495 RMS(Int)= 0.00008632 Iteration 2 RMS(Cart)= 0.00007997 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 -0.00006 0.00000 0.00031 0.00031 2.03010 R2 2.03243 0.00010 0.00000 0.00061 0.00059 2.03302 R3 2.62380 -0.00010 0.00000 0.00220 0.00221 2.62601 R4 4.63861 0.00012 0.00000 0.00212 0.00215 4.64076 R5 3.82010 -0.00009 0.00000 -0.00594 -0.00590 3.81420 R6 4.53219 -0.00030 0.00000 -0.01367 -0.01371 4.51848 R7 5.03619 0.00032 0.00000 0.02000 0.02002 5.05621 R8 5.99299 0.00044 0.00000 0.05165 0.05157 6.04456 R9 4.51216 -0.00015 0.00000 0.00714 0.00713 4.51929 R10 5.20701 0.00054 0.00000 0.04001 0.04003 5.24704 R11 4.64193 0.00018 0.00000 -0.00033 -0.00030 4.64163 R12 2.62382 0.00003 0.00000 0.00239 0.00242 2.62625 R13 2.03244 -0.00006 0.00000 0.00096 0.00098 2.03341 R14 5.05462 0.00014 0.00000 0.00068 0.00068 5.05530 R15 5.41319 0.00051 0.00000 0.02477 0.02477 5.43797 R16 5.04182 0.00029 0.00000 0.01233 0.01232 5.05414 R17 5.22581 0.00033 0.00000 0.02031 0.02029 5.24610 R18 2.03071 -0.00023 0.00000 -0.00025 -0.00024 2.03047 R19 2.03261 0.00017 0.00000 0.00042 0.00039 2.03300 R20 5.04016 0.00023 0.00000 0.01472 0.01473 5.05489 R21 3.81943 -0.00017 0.00000 -0.00619 -0.00615 3.81328 R22 5.99061 0.00036 0.00000 0.05150 0.05141 6.04202 R23 4.53099 -0.00045 0.00000 -0.00998 -0.01003 4.52096 R24 4.63827 0.00009 0.00000 -0.00022 -0.00016 4.63811 R25 5.21534 0.00037 0.00000 0.03160 0.03163 5.24697 R26 4.52330 -0.00039 0.00000 -0.00229 -0.00233 4.52097 R27 4.64515 0.00000 0.00000 -0.00624 -0.00620 4.63895 R28 6.01660 0.00040 0.00000 0.02408 0.02406 6.04066 R29 2.03255 0.00009 0.00000 0.00046 0.00044 2.03299 R30 2.03101 -0.00026 0.00000 -0.00073 -0.00071 2.03029 R31 2.62297 -0.00004 0.00000 0.00308 0.00311 2.62608 R32 2.62362 -0.00001 0.00000 0.00254 0.00258 2.62620 R33 2.03317 -0.00045 0.00000 0.00062 0.00072 2.03389 R34 2.03139 -0.00043 0.00000 -0.00096 -0.00093 2.03046 R35 2.03231 0.00022 0.00000 0.00094 0.00090 2.03321 A1 1.99037 -0.00012 0.00000 -0.00439 -0.00441 1.98596 A2 2.07229 0.00008 0.00000 0.00167 0.00163 2.07392 A3 2.08110 -0.00009 0.00000 -0.00392 -0.00392 2.07718 A4 2.10076 0.00008 0.00000 0.00179 0.00175 2.10251 A5 2.06582 -0.00010 0.00000 -0.00315 -0.00315 2.06268 A6 2.06327 -0.00006 0.00000 0.00000 0.00002 2.06329 A7 2.07316 0.00006 0.00000 0.00115 0.00111 2.07427 A8 2.07959 0.00000 0.00000 -0.00281 -0.00280 2.07679 A9 1.98988 -0.00017 0.00000 -0.00383 -0.00385 1.98604 A10 1.98988 -0.00015 0.00000 -0.00396 -0.00399 1.98589 A11 2.07982 -0.00003 0.00000 -0.00222 -0.00223 2.07759 A12 2.07439 0.00004 0.00000 -0.00046 -0.00050 2.07388 A13 2.10339 0.00001 0.00000 -0.00089 -0.00098 2.10241 A14 2.06138 0.00001 0.00000 0.00168 0.00171 2.06310 A15 2.06176 -0.00004 0.00000 0.00108 0.00113 2.06289 A16 2.07330 -0.00004 0.00000 0.00085 0.00081 2.07411 A17 2.07939 0.00007 0.00000 -0.00286 -0.00284 2.07655 A18 1.99032 -0.00017 0.00000 -0.00374 -0.00377 1.98655 D1 -0.60420 -0.00050 0.00000 -0.02168 -0.02168 -0.62588 D2 2.88841 -0.00022 0.00000 -0.01734 -0.01732 2.87109 D3 3.11222 -0.00021 0.00000 -0.00784 -0.00787 3.10434 D4 0.32165 0.00006 0.00000 -0.00349 -0.00352 0.31813 D5 0.60641 0.00048 0.00000 0.02006 0.02007 0.62648 D6 -3.11226 0.00022 0.00000 0.00858 0.00862 -3.10364 D7 -2.88570 0.00019 0.00000 0.01509 0.01509 -2.87061 D8 -0.32119 -0.00006 0.00000 0.00362 0.00364 -0.31754 D9 3.10796 -0.00012 0.00000 -0.00449 -0.00450 3.10346 D10 0.32809 -0.00004 0.00000 -0.01046 -0.01050 0.31759 D11 -0.60798 -0.00045 0.00000 -0.01823 -0.01824 -0.62622 D12 2.89533 -0.00037 0.00000 -0.02420 -0.02424 2.87109 D13 0.60178 0.00046 0.00000 0.02560 0.02563 0.62741 D14 -3.11604 0.00016 0.00000 0.01366 0.01369 -3.10235 D15 -2.90161 0.00039 0.00000 0.03169 0.03174 -2.86986 D16 -0.33625 0.00009 0.00000 0.01975 0.01981 -0.31643 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.064700 0.001800 NO RMS Displacement 0.011329 0.001200 NO Predicted change in Energy=-1.051075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037916 -0.035531 -0.034442 2 1 0 -0.028377 0.101073 1.029058 3 1 0 1.003499 0.204823 -0.443447 4 6 0 -1.095070 0.180187 -0.809598 5 6 0 -2.353477 -0.160658 -0.328308 6 1 0 -2.560960 -0.030995 0.717941 7 1 0 -3.210805 -0.016152 -0.961942 8 1 0 -0.969930 0.291790 -1.872489 9 1 0 0.996276 -2.195746 0.633303 10 6 0 0.138909 -2.051101 -0.000238 11 1 0 0.346636 -2.179766 -1.046467 12 6 0 -1.119774 -2.392281 0.479843 13 6 0 -2.252206 -2.175757 -0.296074 14 1 0 -1.245537 -2.504587 1.542843 15 1 0 -2.185642 -2.312777 -1.359692 16 1 0 -3.218071 -2.414871 0.113259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074285 0.000000 3 H 1.075828 1.801057 0.000000 4 C 1.389625 2.127146 2.130414 0.000000 5 C 2.412628 2.705002 3.378775 1.389749 0.000000 6 H 2.705598 2.555037 3.756302 2.127630 1.074476 7 H 3.378583 3.755752 4.251826 2.130280 1.075819 8 H 2.121629 3.056448 2.438062 1.076035 2.122123 9 H 2.455782 2.545960 2.631003 3.478613 4.035731 10 C 2.018389 2.391503 2.456246 2.675147 3.145376 11 H 2.391076 3.106552 2.545853 2.775608 3.447196 12 C 2.675632 2.776616 3.479325 2.877649 2.674934 13 C 3.145422 3.447513 4.035902 2.674537 2.017900 14 H 3.198643 2.921458 4.042823 3.572762 3.197302 15 H 3.447658 4.023256 4.165145 2.776116 2.392392 16 H 4.035410 4.164471 4.999438 3.477518 2.454381 6 7 8 9 10 6 H 0.000000 7 H 1.801257 0.000000 8 H 3.057106 2.438328 0.000000 9 H 4.165002 4.999497 4.041386 0.000000 10 C 3.447594 4.035650 3.197497 1.075814 0.000000 11 H 4.022993 4.164583 2.919632 1.801087 1.074383 12 C 2.776578 3.478095 3.572137 2.130690 1.389663 13 C 2.392397 2.454829 3.196578 3.378872 2.412569 14 H 2.920523 4.040858 4.422689 2.438928 2.122131 15 H 3.108690 2.546301 2.919706 3.756371 2.705573 16 H 2.545644 2.628681 4.040217 4.251962 3.378539 11 12 13 14 15 11 H 0.000000 12 C 2.127238 0.000000 13 C 2.705012 1.389724 0.000000 14 H 3.056967 1.076289 2.122057 0.000000 15 H 2.555041 2.127507 1.074471 3.057008 0.000000 16 H 3.755979 2.130199 1.075929 2.437755 1.801643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977105 1.205602 -0.256518 2 1 0 0.824273 1.277015 -1.317476 3 1 0 1.302577 2.124856 0.197844 4 6 0 1.411526 -0.001256 0.278115 5 6 0 0.974660 -1.207025 -0.257303 6 1 0 0.822087 -1.278021 -1.318519 7 1 0 1.297984 -2.126967 0.197178 8 1 0 1.802292 -0.001615 1.280689 9 1 0 -1.298474 2.127112 -0.198016 10 6 0 -0.975040 1.207150 0.256335 11 1 0 -0.821515 1.278441 1.317300 12 6 0 -1.411900 0.000942 -0.277875 13 6 0 -0.976508 -1.205419 0.257345 14 1 0 -1.803362 0.000661 -1.280450 15 1 0 -0.824049 -1.276598 1.318560 16 1 0 -1.300868 -2.124850 -0.197696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894921 4.0391628 2.4737453 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 231.7970190168 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) = -231.619320007 A.U. after 12 cycles Convg = 0.6880D-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 -0.000441554 0.000275070 -0.000062553 2 1 0.000013609 -0.000049128 0.000004206 3 1 0.000113896 -0.000054322 -0.000115152 4 6 0.000087013 0.000099619 0.000137979 5 6 0.000366376 0.000126340 -0.000105233 6 1 0.000054155 -0.000112148 -0.000136901 7 1 -0.000107268 0.000023072 -0.000107410 8 1 -0.000075557 0.000009657 0.000142276 9 1 0.000061465 0.000002126 0.000153556 10 6 -0.000365794 -0.000300360 -0.000110472 11 1 -0.000003149 0.000028873 0.000073259 12 6 0.000123913 -0.000017970 0.000119904 13 6 0.000230494 -0.000107625 0.000204903 14 1 0.000048999 0.000031487 -0.000329177 15 1 -0.000047723 0.000122779 0.000141959 16 1 -0.000058875 -0.000077470 -0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441554 RMS 0.000155014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317352 RMS 0.000101483 Search for a saddle point. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.04413 0.00657 0.00941 0.01148 0.01289 Eigenvalues --- 0.01580 0.01640 0.01781 0.02004 0.02138 Eigenvalues --- 0.02324 0.02339 0.02575 0.03083 0.03742 Eigenvalues --- 0.04431 0.06439 0.08481 0.09303 0.09992 Eigenvalues --- 0.10703 0.10864 0.11408 0.11696 0.12213 Eigenvalues --- 0.13785 0.16034 0.17231 0.26354 0.32760 Eigenvalues --- 0.34634 0.35263 0.36226 0.36880 0.37540 Eigenvalues --- 0.38352 0.38672 0.39058 0.39677 0.42232 Eigenvalues --- 0.44365 0.509081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00755 0.00421 -0.13908 0.15186 0.38022 R6 R7 R8 R9 R10 1 0.18280 0.08805 0.07640 0.16885 -0.08080 R11 R12 R13 R14 R15 1 0.08888 0.13351 0.00104 0.12408 0.02630 R16 R17 R18 R19 R20 1 -0.04824 0.04180 0.01339 -0.00026 -0.07825 R21 R22 R23 R24 R25 1 -0.33634 -0.02379 -0.22228 -0.07384 0.04335 R26 R27 R28 R29 R30 1 -0.20173 -0.14615 -0.01086 -0.00216 -0.01009 R31 R32 R33 R34 R35 1 -0.13922 0.13377 -0.00338 0.01388 -0.00340 A1 A2 A3 A4 A5 1 0.01588 0.10289 0.05444 -0.00443 0.02921 A6 A7 A8 A9 A10 1 -0.02718 -0.06884 -0.03079 -0.02898 0.03468 A11 A12 A13 A14 A15 1 0.04848 0.07354 0.00353 0.02071 -0.01485 A16 A17 A18 D1 D2 1 -0.07458 -0.03777 -0.02524 0.08710 0.10000 D3 D4 D5 D6 D7 1 -0.23386 -0.22096 0.09177 -0.15223 0.09009 D8 D9 D10 D11 D12 1 -0.15391 -0.17623 -0.20265 0.12120 0.09477 D13 D14 D15 D16 1 0.04085 -0.21834 0.07435 -0.18484 RFO step: Lambda0=4.702304815D-07 Lambda=-3.33668778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078806 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00001 0.00000 0.00002 0.00002 2.03012 R2 2.03302 0.00010 0.00000 0.00029 0.00029 2.03331 R3 2.62601 -0.00029 0.00000 0.00007 0.00007 2.62608 R4 4.64076 0.00010 0.00000 -0.00043 -0.00043 4.64032 R5 3.81420 0.00014 0.00000 -0.00049 -0.00049 3.81371 R6 4.51848 -0.00004 0.00000 -0.00021 -0.00021 4.51827 R7 5.05621 0.00002 0.00000 -0.00001 -0.00001 5.05620 R8 6.04456 -0.00009 0.00000 0.00005 0.00005 6.04461 R9 4.51929 -0.00001 0.00000 -0.00105 -0.00105 4.51824 R10 5.24704 -0.00003 0.00000 -0.00036 -0.00036 5.24668 R11 4.64163 0.00006 0.00000 -0.00182 -0.00182 4.63982 R12 2.62625 -0.00031 0.00000 -0.00102 -0.00102 2.62522 R13 2.03341 -0.00014 0.00000 -0.00031 -0.00031 2.03310 R14 5.05530 -0.00003 0.00000 0.00061 0.00061 5.05591 R15 5.43797 0.00011 0.00000 0.00150 0.00150 5.43947 R16 5.05414 0.00006 0.00000 0.00274 0.00274 5.05688 R17 5.24610 -0.00002 0.00000 0.00018 0.00018 5.24628 R18 2.03047 -0.00008 0.00000 -0.00040 -0.00040 2.03007 R19 2.03300 0.00010 0.00000 0.00036 0.00036 2.03336 R20 5.05489 0.00004 0.00000 0.00208 0.00208 5.05697 R21 3.81328 0.00010 0.00000 0.00343 0.00343 3.81671 R22 6.04202 -0.00002 0.00000 0.00303 0.00303 6.04505 R23 4.52096 -0.00015 0.00000 -0.00070 -0.00070 4.52027 R24 4.63811 0.00013 0.00000 0.00323 0.00323 4.64134 R25 5.24697 -0.00003 0.00000 -0.00088 -0.00088 5.24609 R26 4.52097 -0.00012 0.00000 -0.00088 -0.00088 4.52009 R27 4.63895 0.00009 0.00000 0.00293 0.00293 4.64188 R28 6.04066 -0.00002 0.00000 0.00404 0.00404 6.04469 R29 2.03299 0.00008 0.00000 0.00024 0.00024 2.03323 R30 2.03029 -0.00006 0.00000 -0.00015 -0.00015 2.03014 R31 2.62608 -0.00032 0.00000 0.00001 0.00001 2.62609 R32 2.62620 -0.00022 0.00000 -0.00088 -0.00088 2.62532 R33 2.03389 -0.00027 0.00000 -0.00074 -0.00074 2.03315 R34 2.03046 -0.00007 0.00000 -0.00034 -0.00034 2.03012 R35 2.03321 -0.00001 0.00000 0.00014 0.00014 2.03335 A1 1.98596 0.00002 0.00000 -0.00001 -0.00001 1.98595 A2 2.07392 0.00007 0.00000 0.00055 0.00055 2.07447 A3 2.07718 -0.00002 0.00000 -0.00011 -0.00011 2.07707 A4 2.10251 0.00000 0.00000 0.00014 0.00014 2.10265 A5 2.06268 0.00004 0.00000 0.00015 0.00015 2.06283 A6 2.06329 -0.00006 0.00000 -0.00014 -0.00014 2.06315 A7 2.07427 -0.00002 0.00000 0.00037 0.00037 2.07464 A8 2.07679 0.00002 0.00000 0.00064 0.00064 2.07743 A9 1.98604 0.00002 0.00000 0.00017 0.00017 1.98621 A10 1.98589 0.00004 0.00000 0.00012 0.00012 1.98601 A11 2.07759 -0.00006 0.00000 -0.00063 -0.00063 2.07696 A12 2.07388 0.00005 0.00000 0.00035 0.00035 2.07423 A13 2.10241 -0.00002 0.00000 0.00025 0.00025 2.10266 A14 2.06310 0.00003 0.00000 -0.00013 -0.00013 2.06297 A15 2.06289 -0.00002 0.00000 0.00013 0.00013 2.06302 A16 2.07411 0.00001 0.00000 0.00061 0.00060 2.07472 A17 2.07655 0.00005 0.00000 0.00107 0.00107 2.07762 A18 1.98655 -0.00005 0.00000 -0.00049 -0.00049 1.98606 D1 -0.62588 -0.00004 0.00000 -0.00029 -0.00029 -0.62617 D2 2.87109 0.00005 0.00000 -0.00073 -0.00073 2.87036 D3 3.10434 -0.00017 0.00000 -0.00106 -0.00106 3.10328 D4 0.31813 -0.00009 0.00000 -0.00150 -0.00150 0.31663 D5 0.62648 0.00006 0.00000 -0.00107 -0.00107 0.62541 D6 -3.10364 0.00009 0.00000 0.00114 0.00114 -3.10250 D7 -2.87061 0.00000 0.00000 -0.00057 -0.00057 -2.87118 D8 -0.31754 0.00003 0.00000 0.00163 0.00163 -0.31591 D9 3.10346 -0.00012 0.00000 0.00011 0.00011 3.10357 D10 0.31759 -0.00008 0.00000 -0.00070 -0.00070 0.31689 D11 -0.62622 -0.00004 0.00000 -0.00015 -0.00015 -0.62637 D12 2.87109 -0.00001 0.00000 -0.00096 -0.00096 2.87014 D13 0.62741 0.00004 0.00000 -0.00160 -0.00160 0.62580 D14 -3.10235 0.00005 0.00000 0.00041 0.00041 -3.10194 D15 -2.86986 0.00002 0.00000 -0.00085 -0.00085 -2.87071 D16 -0.31643 0.00003 0.00000 0.00116 0.00116 -0.31527 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002841 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-1.433239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037706 -0.035573 -0.034449 2 1 0 -0.028058 0.100650 1.029144 3 1 0 1.003559 0.203891 -0.443738 4 6 0 -1.095156 0.180797 -0.809671 5 6 0 -2.353299 -0.159782 -0.329064 6 1 0 -2.561023 -0.031672 0.717114 7 1 0 -3.210858 -0.015916 -0.962855 8 1 0 -0.969985 0.293294 -1.872296 9 1 0 0.996031 -2.195421 0.633694 10 6 0 0.138810 -2.050877 -0.000281 11 1 0 0.346809 -2.179685 -1.046358 12 6 0 -1.119681 -2.392418 0.480055 13 6 0 -2.252121 -2.176679 -0.295234 14 1 0 -1.244896 -2.505210 1.542673 15 1 0 -2.186136 -2.312288 -1.358889 16 1 0 -3.218316 -2.415460 0.113703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074295 0.000000 3 H 1.075980 1.801187 0.000000 4 C 1.389663 2.127524 2.130504 0.000000 5 C 2.412288 2.705420 3.378447 1.389209 0.000000 6 H 2.705228 2.555539 3.756237 2.127201 1.074267 7 H 3.378682 3.756576 4.251954 2.130342 1.076009 8 H 2.121622 3.056581 2.437960 1.075870 2.121415 9 H 2.455553 2.545011 2.630136 3.478904 4.035931 10 C 2.018128 2.390948 2.455286 2.675473 3.145624 11 H 2.390966 3.106149 2.544780 2.776177 3.447478 12 C 2.675627 2.776424 3.478846 2.878442 2.676033 13 C 3.145736 3.447704 4.035917 2.675987 2.019717 14 H 3.198670 2.921458 4.042352 3.573595 3.198905 15 H 3.447180 4.022720 4.164471 2.776212 2.392022 16 H 4.035776 4.164923 4.999597 3.478646 2.456091 6 7 8 9 10 6 H 0.000000 7 H 1.801342 0.000000 8 H 3.056477 2.438074 0.000000 9 H 4.164301 4.999712 4.042141 0.000000 10 C 3.446875 4.035826 3.198282 1.075939 0.000000 11 H 4.022348 4.164836 2.920915 1.801197 1.074306 12 C 2.776110 3.478904 3.573376 2.130410 1.389667 13 C 2.391930 2.456378 3.198713 3.378423 2.412338 14 H 2.920981 4.042185 4.423711 2.438025 2.121737 15 H 3.106694 2.545628 2.920902 3.756358 2.705462 16 H 2.545307 2.629989 4.041848 4.252002 3.378788 11 12 13 14 15 11 H 0.000000 12 C 2.127390 0.000000 13 C 2.705297 1.389257 0.000000 14 H 3.056563 1.075899 2.121399 0.000000 15 H 2.555596 2.127314 1.074294 3.056504 0.000000 16 H 3.756521 2.130496 1.076001 2.438113 1.801269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976233 1.205982 -0.256670 2 1 0 0.822704 1.277869 -1.317505 3 1 0 1.300482 2.125596 0.198200 4 6 0 1.412142 -0.000494 0.277710 5 6 0 0.976301 -1.206306 -0.257043 6 1 0 0.822043 -1.277670 -1.317779 7 1 0 1.299710 -2.126358 0.197607 8 1 0 1.803938 -0.000558 1.279704 9 1 0 -1.299633 2.126169 -0.198060 10 6 0 -0.975526 1.206465 0.256630 11 1 0 -0.821972 1.278078 1.317490 12 6 0 -1.412216 0.000225 -0.277655 13 6 0 -0.976903 -1.205873 0.257010 14 1 0 -1.804293 0.000229 -1.279570 15 1 0 -0.822770 -1.277517 1.317773 16 1 0 -1.300393 -2.125834 -0.197748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905866 4.0371197 2.4729782 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 231.7906366349 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) = -231.619322246 A.U. after 10 cycles Convg = 0.2532D-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 -0.000024617 -0.000121786 0.000028641 2 1 -0.000024849 0.000029761 -0.000022530 3 1 0.000001863 0.000028072 -0.000046034 4 6 -0.000052073 0.000039805 0.000075524 5 6 0.000073675 0.000322925 -0.000074205 6 1 0.000013758 -0.000042263 -0.000012257 7 1 0.000032050 -0.000000507 -0.000031042 8 1 -0.000014934 -0.000003122 0.000022310 9 1 0.000025913 -0.000008094 0.000058827 10 6 -0.000078470 0.000057809 -0.000067875 11 1 -0.000008048 -0.000017594 0.000022751 12 6 -0.000106783 -0.000033242 -0.000068653 13 6 0.000099790 -0.000297527 0.000067458 14 1 0.000009942 0.000018277 -0.000041739 15 1 0.000018877 0.000057723 0.000031057 16 1 0.000033906 -0.000030238 0.000057767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322925 RMS 0.000079441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185527 RMS 0.000044221 Search for a saddle point. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.05557 0.00651 0.00760 0.01282 0.01425 Eigenvalues --- 0.01494 0.01640 0.01859 0.02067 0.02140 Eigenvalues --- 0.02226 0.02362 0.02479 0.03084 0.03646 Eigenvalues --- 0.04389 0.06378 0.08486 0.09317 0.09971 Eigenvalues --- 0.10698 0.10951 0.11404 0.11700 0.12209 Eigenvalues --- 0.13766 0.16033 0.17229 0.26324 0.32621 Eigenvalues --- 0.34598 0.35256 0.36230 0.36843 0.37523 Eigenvalues --- 0.38333 0.38668 0.38973 0.39673 0.42230 Eigenvalues --- 0.44365 0.500151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00403 -0.00217 0.13646 -0.14434 -0.35215 R6 R7 R8 R9 R10 1 -0.14937 -0.07941 -0.07074 -0.14970 0.08403 R11 R12 R13 R14 R15 1 -0.09469 -0.14292 -0.00300 -0.09477 -0.00581 R16 R17 R18 R19 R20 1 0.09548 -0.03318 -0.01605 -0.00483 0.11184 R21 R22 R23 R24 R25 1 0.38030 0.07423 0.18967 0.14469 -0.04640 R26 R27 R28 R29 R30 1 0.16903 0.19182 0.07916 0.00803 0.00711 R31 R32 R33 R34 R35 1 0.13524 -0.14930 0.00003 -0.01943 -0.00180 A1 A2 A3 A4 A5 1 0.00094 -0.09939 -0.06375 0.01573 -0.03065 A6 A7 A8 A9 A10 1 0.01817 0.07980 0.02829 0.03506 -0.02346 A11 A12 A13 A14 A15 1 -0.06096 -0.06395 0.00961 -0.02401 0.00998 A16 A17 A18 D1 D2 1 0.08400 0.02631 0.03592 -0.09480 -0.10847 D3 D4 D5 D6 D7 1 0.20111 0.18744 -0.10413 0.16967 -0.10017 D8 D9 D10 D11 D12 1 0.17364 0.15858 0.17054 -0.11971 -0.10775 D13 D14 D15 D16 1 -0.07346 0.20643 -0.09217 0.18772 RFO step: Lambda0=5.769736806D-07 Lambda=-1.32190238D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095742 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03003 R2 2.03331 0.00001 0.00000 0.00004 0.00004 2.03335 R3 2.62608 -0.00006 0.00000 -0.00053 -0.00054 2.62555 R4 4.64032 0.00001 0.00000 0.00172 0.00171 4.64204 R5 3.81371 -0.00001 0.00000 0.00386 0.00386 3.81757 R6 4.51827 0.00000 0.00000 0.00403 0.00403 4.52230 R7 5.05620 -0.00001 0.00000 0.00102 0.00102 5.05722 R8 6.04461 -0.00003 0.00000 0.00024 0.00024 6.04485 R9 4.51824 0.00000 0.00000 0.00375 0.00375 4.52199 R10 5.24668 0.00001 0.00000 0.00132 0.00132 5.24800 R11 4.63982 0.00002 0.00000 0.00206 0.00206 4.64188 R12 2.62522 -0.00014 0.00000 0.00033 0.00033 2.62555 R13 2.03310 -0.00003 0.00000 0.00001 0.00001 2.03311 R14 5.05591 -0.00002 0.00000 0.00226 0.00226 5.05817 R15 5.43947 0.00001 0.00000 0.00052 0.00052 5.43999 R16 5.05688 0.00003 0.00000 0.00200 0.00199 5.05888 R17 5.24628 -0.00001 0.00000 0.00129 0.00129 5.24757 R18 2.03007 -0.00001 0.00000 0.00003 0.00003 2.03010 R19 2.03336 -0.00005 0.00000 -0.00020 -0.00020 2.03317 R20 5.05697 0.00002 0.00000 0.00126 0.00126 5.05823 R21 3.81671 0.00012 0.00000 0.00134 0.00134 3.81805 R22 6.04505 0.00001 0.00000 0.00144 0.00144 6.04650 R23 4.52027 -0.00002 0.00000 -0.00071 -0.00071 4.51956 R24 4.64134 0.00009 0.00000 0.00361 0.00361 4.64495 R25 5.24609 -0.00001 0.00000 0.00099 0.00099 5.24708 R26 4.52009 -0.00001 0.00000 -0.00055 -0.00055 4.51954 R27 4.64188 0.00007 0.00000 0.00170 0.00170 4.64358 R28 6.04469 0.00001 0.00000 0.00236 0.00236 6.04705 R29 2.03323 0.00005 0.00000 0.00009 0.00009 2.03332 R30 2.03014 -0.00002 0.00000 -0.00007 -0.00007 2.03007 R31 2.62609 -0.00004 0.00000 -0.00068 -0.00068 2.62541 R32 2.62532 -0.00019 0.00000 0.00016 0.00016 2.62548 R33 2.03315 -0.00003 0.00000 -0.00003 -0.00003 2.03312 R34 2.03012 -0.00002 0.00000 -0.00008 -0.00008 2.03004 R35 2.03335 -0.00005 0.00000 -0.00018 -0.00018 2.03317 A1 1.98595 0.00005 0.00000 0.00062 0.00062 1.98657 A2 2.07447 -0.00003 0.00000 0.00036 0.00036 2.07482 A3 2.07707 -0.00004 0.00000 -0.00037 -0.00037 2.07670 A4 2.10265 0.00002 0.00000 0.00062 0.00062 2.10327 A5 2.06283 0.00000 0.00000 -0.00011 -0.00011 2.06272 A6 2.06315 -0.00003 0.00000 -0.00044 -0.00044 2.06271 A7 2.07464 0.00003 0.00000 0.00032 0.00032 2.07496 A8 2.07743 -0.00002 0.00000 -0.00030 -0.00030 2.07713 A9 1.98621 0.00003 0.00000 0.00016 0.00016 1.98637 A10 1.98601 0.00002 0.00000 0.00063 0.00063 1.98664 A11 2.07696 -0.00004 0.00000 -0.00026 -0.00026 2.07670 A12 2.07423 0.00000 0.00000 0.00063 0.00063 2.07486 A13 2.10266 0.00001 0.00000 0.00080 0.00080 2.10346 A14 2.06297 0.00000 0.00000 -0.00016 -0.00016 2.06281 A15 2.06302 -0.00002 0.00000 -0.00033 -0.00033 2.06269 A16 2.07472 0.00003 0.00000 0.00009 0.00009 2.07480 A17 2.07762 -0.00006 0.00000 -0.00074 -0.00074 2.07688 A18 1.98606 0.00005 0.00000 0.00043 0.00043 1.98649 D1 -0.62617 -0.00004 0.00000 -0.00009 -0.00009 -0.62626 D2 2.87036 0.00000 0.00000 -0.00021 -0.00021 2.87015 D3 3.10328 -0.00001 0.00000 -0.00140 -0.00140 3.10188 D4 0.31663 0.00002 0.00000 -0.00153 -0.00153 0.31510 D5 0.62541 0.00000 0.00000 -0.00036 -0.00036 0.62505 D6 -3.10250 0.00007 0.00000 0.00003 0.00003 -3.10247 D7 -2.87118 -0.00003 0.00000 -0.00017 -0.00017 -2.87135 D8 -0.31591 0.00004 0.00000 0.00022 0.00022 -0.31569 D9 3.10357 -0.00002 0.00000 -0.00127 -0.00127 3.10230 D10 0.31689 0.00000 0.00000 -0.00217 -0.00217 0.31472 D11 -0.62637 -0.00004 0.00000 0.00075 0.00075 -0.62562 D12 2.87014 -0.00001 0.00000 -0.00015 -0.00015 2.86999 D13 0.62580 0.00000 0.00000 -0.00162 -0.00162 0.62419 D14 -3.10194 0.00005 0.00000 -0.00189 -0.00189 -3.10383 D15 -2.87071 -0.00003 0.00000 -0.00068 -0.00068 -2.87139 D16 -0.31527 0.00003 0.00000 -0.00095 -0.00095 -0.31622 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-3.724239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037684 -0.034717 -0.034100 2 1 0 -0.027856 0.101293 1.029482 3 1 0 1.003466 0.203980 -0.444063 4 6 0 -1.094911 0.181428 -0.809268 5 6 0 -2.353533 -0.159337 -0.329546 6 1 0 -2.562191 -0.031900 0.716545 7 1 0 -3.210384 -0.015278 -0.964075 8 1 0 -0.969513 0.294239 -1.871838 9 1 0 0.995805 -2.195711 0.633961 10 6 0 0.138900 -2.052073 -0.000728 11 1 0 0.347150 -2.180816 -1.046724 12 6 0 -1.119444 -2.392434 0.479787 13 6 0 -2.252504 -2.176936 -0.294817 14 1 0 -1.244295 -2.505221 1.542432 15 1 0 -2.187102 -2.311876 -1.358549 16 1 0 -3.217882 -2.416991 0.115049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.076002 1.801528 0.000000 4 C 1.389379 2.127447 2.130040 0.000000 5 C 2.412620 2.706226 3.378543 1.389382 0.000000 6 H 2.706072 2.557054 3.757201 2.127564 1.074284 7 H 3.378635 3.757172 4.251472 2.130230 1.075906 8 H 2.121306 3.056404 2.437075 1.075874 2.121299 9 H 2.456461 2.545692 2.630725 3.479194 4.036487 10 C 2.020169 2.392932 2.456378 2.676668 3.146871 11 H 2.393099 3.107939 2.545821 2.777791 3.448828 12 C 2.676164 2.777121 3.478737 2.878720 2.676698 13 C 3.146750 3.448644 4.036381 2.677043 2.020425 14 H 3.198799 2.921773 4.042074 3.573638 3.199669 15 H 3.448085 4.023484 4.164798 2.776897 2.391646 16 H 4.036854 4.165838 5.000187 3.480395 2.458001 6 7 8 9 10 6 H 0.000000 7 H 1.801365 0.000000 8 H 3.056586 2.437485 0.000000 9 H 4.165121 5.000003 4.042444 0.000000 10 C 3.448402 4.036617 3.199189 1.075987 0.000000 11 H 4.023833 4.165626 2.922381 1.801576 1.074267 12 C 2.776633 3.479603 3.573629 2.129964 1.389306 13 C 2.391639 2.457276 3.199963 3.378533 2.412652 14 H 2.921687 4.043254 4.423767 2.437040 2.121301 15 H 3.105640 2.545011 2.921955 3.756925 2.705820 16 H 2.545661 2.633020 4.043965 4.251281 3.378544 11 12 13 14 15 11 H 0.000000 12 C 2.127420 0.000000 13 C 2.706211 1.389342 0.000000 14 H 3.056414 1.075883 2.121258 0.000000 15 H 2.556726 2.127407 1.074250 3.056462 0.000000 16 H 3.756987 2.130042 1.075905 2.437263 1.801402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976458 -1.206461 0.257035 2 1 0 0.822958 -1.278440 1.317817 3 1 0 1.299636 -2.126045 -0.198708 4 6 0 1.412518 -0.000461 -0.277558 5 6 0 0.977400 1.206159 0.256414 6 1 0 0.822832 1.278614 1.317048 7 1 0 1.301465 2.125426 -0.199110 8 1 0 1.804345 -0.000864 -1.279544 9 1 0 -1.300899 -2.125395 0.198690 10 6 0 -0.977195 -1.206033 -0.257090 11 1 0 -0.823904 -1.278027 -1.317924 12 6 0 -1.412142 0.000194 0.277708 13 6 0 -0.976848 1.206619 -0.256454 14 1 0 -1.803976 0.000044 1.279701 15 1 0 -0.822276 1.278698 -1.317079 16 1 0 -1.301317 2.125886 0.198784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898766 4.0342720 2.4716226 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 231.7557417948 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) = -231.619321989 A.U. after 14 cycles Convg = 0.4126D-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 -0.000006757 -0.000015875 -0.000152854 2 1 -0.000002234 -0.000070187 0.000003392 3 1 0.000002789 0.000046316 0.000029370 4 6 -0.000118030 -0.000053699 0.000031594 5 6 0.000134189 0.000066119 0.000111997 6 1 0.000027885 0.000046951 -0.000032528 7 1 -0.000041718 -0.000000641 -0.000050436 8 1 -0.000002248 -0.000004622 0.000016813 9 1 0.000023452 -0.000036235 -0.000022865 10 6 -0.000054539 0.000079195 0.000118926 11 1 -0.000013061 0.000075541 0.000012373 12 6 -0.000121157 -0.000094835 -0.000040589 13 6 0.000226445 -0.000069968 -0.000044820 14 1 0.000008306 0.000012579 -0.000021232 15 1 0.000010716 -0.000046718 0.000011688 16 1 -0.000074038 0.000066081 0.000029172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226445 RMS 0.000068024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128348 RMS 0.000037450 Search for a saddle point. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.05492 0.00148 0.00755 0.01266 0.01333 Eigenvalues --- 0.01452 0.01658 0.01923 0.02075 0.02152 Eigenvalues --- 0.02359 0.02411 0.03075 0.03186 0.03648 Eigenvalues --- 0.04458 0.06699 0.08498 0.09328 0.09986 Eigenvalues --- 0.10697 0.10950 0.11406 0.11715 0.12210 Eigenvalues --- 0.13823 0.16035 0.17230 0.26367 0.32585 Eigenvalues --- 0.34588 0.35253 0.36231 0.36845 0.37523 Eigenvalues --- 0.38362 0.38671 0.39026 0.39673 0.42233 Eigenvalues --- 0.44367 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00335 -0.00194 0.13492 -0.13435 -0.32453 R6 R7 R8 R9 R10 1 -0.11255 -0.07801 -0.08123 -0.12328 0.08543 R11 R12 R13 R14 R15 1 -0.08461 -0.14160 -0.00282 -0.07555 -0.00460 R16 R17 R18 R19 R20 1 0.11817 -0.02458 -0.01606 -0.00597 0.12499 R21 R22 R23 R24 R25 1 0.40492 0.08435 0.18804 0.18529 -0.04799 R26 R27 R28 R29 R30 1 0.16487 0.21768 0.10838 0.00822 0.00683 R31 R32 R33 R34 R35 1 0.13191 -0.14928 -0.00053 -0.02015 -0.00310 A1 A2 A3 A4 A5 1 0.00603 -0.09606 -0.06623 0.02084 -0.03134 A6 A7 A8 A9 A10 1 0.01555 0.08435 0.02851 0.03699 -0.01770 A11 A12 A13 A14 A15 1 -0.06408 -0.05869 0.01771 -0.02619 0.00747 A16 A17 A18 D1 D2 1 0.08655 0.02438 0.03902 -0.09271 -0.11147 D3 D4 D5 D6 D7 1 0.19134 0.17258 -0.11600 0.17091 -0.10655 D8 D9 D10 D11 D12 1 0.18036 0.15249 0.15439 -0.11054 -0.10865 D13 D14 D15 D16 1 -0.09856 0.18881 -0.10712 0.18025 RFO step: Lambda0=8.742468890D-08 Lambda=-1.26961169D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117238 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00003 0.00000 0.00010 0.00010 2.03013 R2 2.03335 -0.00001 0.00000 0.00009 0.00009 2.03344 R3 2.62555 -0.00005 0.00000 -0.00066 -0.00066 2.62489 R4 4.64204 0.00002 0.00000 0.00461 0.00461 4.64664 R5 3.81757 0.00000 0.00000 0.00448 0.00448 3.82205 R6 4.52230 -0.00007 0.00000 0.00030 0.00030 4.52260 R7 5.05722 0.00004 0.00000 0.00417 0.00417 5.06138 R8 6.04485 0.00002 0.00000 0.00607 0.00607 6.05093 R9 4.52199 -0.00005 0.00000 0.00149 0.00149 4.52347 R10 5.24800 -0.00001 0.00000 0.00192 0.00192 5.24992 R11 4.64188 0.00003 0.00000 0.00413 0.00413 4.64601 R12 2.62555 -0.00013 0.00000 -0.00031 -0.00031 2.62524 R13 2.03311 -0.00001 0.00000 -0.00007 -0.00007 2.03303 R14 5.05817 0.00000 0.00000 0.00239 0.00239 5.06056 R15 5.43999 0.00005 0.00000 0.00273 0.00273 5.44272 R16 5.05888 -0.00003 0.00000 0.00077 0.00077 5.05965 R17 5.24757 -0.00004 0.00000 0.00044 0.00044 5.24802 R18 2.03010 -0.00005 0.00000 -0.00027 -0.00027 2.02983 R19 2.03317 0.00005 0.00000 0.00034 0.00034 2.03351 R20 5.05823 -0.00002 0.00000 0.00250 0.00250 5.06073 R21 3.81805 0.00003 0.00000 0.00218 0.00218 3.82023 R22 6.04650 -0.00001 0.00000 0.00413 0.00413 6.05063 R23 4.51956 0.00005 0.00000 0.00283 0.00283 4.52239 R24 4.64495 -0.00003 0.00000 0.00094 0.00094 4.64588 R25 5.24708 -0.00003 0.00000 0.00333 0.00333 5.25040 R26 4.51954 0.00005 0.00000 0.00420 0.00420 4.52375 R27 4.64358 0.00002 0.00000 0.00213 0.00213 4.64571 R28 6.04705 -0.00002 0.00000 0.00160 0.00160 6.04865 R29 2.03332 0.00000 0.00000 0.00023 0.00023 2.03355 R30 2.03007 0.00001 0.00000 -0.00006 -0.00006 2.03001 R31 2.62541 -0.00003 0.00000 -0.00029 -0.00029 2.62512 R32 2.62548 -0.00011 0.00000 -0.00008 -0.00008 2.62539 R33 2.03312 -0.00003 0.00000 -0.00012 -0.00012 2.03300 R34 2.03004 -0.00002 0.00000 -0.00013 -0.00013 2.02990 R35 2.03317 0.00008 0.00000 0.00040 0.00040 2.03357 A1 1.98657 -0.00002 0.00000 -0.00002 -0.00003 1.98654 A2 2.07482 -0.00001 0.00000 0.00046 0.00046 2.07529 A3 2.07670 0.00002 0.00000 0.00068 0.00067 2.07737 A4 2.10327 -0.00003 0.00000 -0.00003 -0.00003 2.10324 A5 2.06272 0.00000 0.00000 0.00022 0.00022 2.06295 A6 2.06271 0.00003 0.00000 0.00045 0.00045 2.06316 A7 2.07496 -0.00003 0.00000 -0.00088 -0.00088 2.07407 A8 2.07713 0.00000 0.00000 0.00015 0.00015 2.07728 A9 1.98637 0.00002 0.00000 0.00024 0.00024 1.98662 A10 1.98664 -0.00002 0.00000 -0.00014 -0.00014 1.98650 A11 2.07670 0.00003 0.00000 0.00085 0.00085 2.07755 A12 2.07486 -0.00002 0.00000 0.00016 0.00016 2.07501 A13 2.10346 -0.00004 0.00000 -0.00058 -0.00058 2.10288 A14 2.06281 -0.00002 0.00000 0.00017 0.00017 2.06298 A15 2.06269 0.00004 0.00000 0.00076 0.00076 2.06345 A16 2.07480 -0.00001 0.00000 -0.00048 -0.00048 2.07432 A17 2.07688 0.00003 0.00000 0.00058 0.00058 2.07746 A18 1.98649 -0.00001 0.00000 -0.00020 -0.00020 1.98629 D1 -0.62626 0.00002 0.00000 0.00246 0.00246 -0.62380 D2 2.87015 0.00001 0.00000 0.00033 0.00033 2.87048 D3 3.10188 0.00003 0.00000 0.00043 0.00043 3.10231 D4 0.31510 0.00002 0.00000 -0.00170 -0.00170 0.31340 D5 0.62505 0.00003 0.00000 -0.00029 -0.00029 0.62476 D6 -3.10247 0.00002 0.00000 -0.00111 -0.00111 -3.10358 D7 -2.87135 0.00003 0.00000 0.00179 0.00179 -2.86956 D8 -0.31569 0.00002 0.00000 0.00097 0.00098 -0.31472 D9 3.10230 0.00001 0.00000 0.00011 0.00011 3.10241 D10 0.31472 0.00004 0.00000 -0.00116 -0.00116 0.31356 D11 -0.62562 0.00001 0.00000 0.00164 0.00164 -0.62398 D12 2.86999 0.00003 0.00000 0.00037 0.00037 2.87036 D13 0.62419 0.00005 0.00000 0.00054 0.00054 0.62472 D14 -3.10383 0.00007 0.00000 0.00028 0.00028 -3.10355 D15 -2.87139 0.00001 0.00000 0.00169 0.00169 -2.86971 D16 -0.31622 0.00003 0.00000 0.00143 0.00144 -0.31479 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004362 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-5.911268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037361 -0.033429 -0.034717 2 1 0 -0.028135 0.101681 1.029038 3 1 0 1.003374 0.205000 -0.444421 4 6 0 -1.095108 0.181463 -0.809795 5 6 0 -2.353440 -0.158779 -0.329418 6 1 0 -2.560916 -0.029887 0.716582 7 1 0 -3.210790 -0.014771 -0.963588 8 1 0 -0.969928 0.294860 -1.872288 9 1 0 0.996127 -2.196665 0.634129 10 6 0 0.138611 -2.053135 0.000033 11 1 0 0.346564 -2.180289 -1.046185 12 6 0 -1.119637 -2.393445 0.480397 13 6 0 -2.252147 -2.177520 -0.294811 14 1 0 -1.244441 -2.507529 1.542843 15 1 0 -2.185795 -2.312920 -1.358355 16 1 0 -3.218311 -2.416983 0.114106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074299 0.000000 3 H 1.076052 1.801601 0.000000 4 C 1.389032 2.127464 2.130183 0.000000 5 C 2.412154 2.705603 3.378426 1.389218 0.000000 6 H 2.704719 2.555370 3.755964 2.126756 1.074140 7 H 3.378406 3.756782 4.251707 2.130321 1.076085 8 H 2.121101 3.056466 2.437376 1.075835 2.121401 9 H 2.458898 2.547050 2.632739 3.480470 4.037450 10 C 2.022541 2.393718 2.458563 2.677930 3.147609 11 H 2.393257 3.107142 2.546198 2.777079 3.448228 12 C 2.678369 2.778135 3.480572 2.880164 2.678022 13 C 3.147478 3.448704 4.036979 2.677452 2.021577 14 H 3.202012 2.924273 4.044713 3.576015 3.201853 15 H 3.448262 4.023113 4.164852 2.777131 2.393144 16 H 4.037682 4.166292 5.000937 3.480446 2.458496 6 7 8 9 10 6 H 0.000000 7 H 1.801537 0.000000 8 H 3.055970 2.437842 0.000000 9 H 4.165847 5.001151 4.044156 0.000000 10 C 3.448829 4.037571 3.201176 1.076110 0.000000 11 H 4.023060 4.165460 2.922663 1.801570 1.074236 12 C 2.778394 3.480819 3.575545 2.130449 1.389153 13 C 2.393864 2.458402 3.200810 3.378547 2.412079 14 H 2.924812 4.045067 4.426270 2.437733 2.121218 15 H 3.107784 2.547144 2.922837 3.756079 2.704730 16 H 2.548210 2.632889 4.044142 4.252111 3.378508 11 12 13 14 15 11 H 0.000000 12 C 2.127353 0.000000 13 C 2.705156 1.389298 0.000000 14 H 3.056378 1.075817 2.121638 0.000000 15 H 2.554972 2.127013 1.074179 3.056299 0.000000 16 H 3.756412 2.130529 1.076118 2.438370 1.801405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977289 -1.206735 0.256807 2 1 0 0.822768 -1.278702 1.317497 3 1 0 1.299668 -2.126718 -0.198815 4 6 0 1.412805 -0.001014 -0.277957 5 6 0 0.978629 1.205419 0.256773 6 1 0 0.825435 1.276667 1.317542 7 1 0 1.303085 2.124988 -0.198287 8 1 0 1.805245 -0.001403 -1.279661 9 1 0 -1.302943 -2.125049 0.198340 10 6 0 -0.978964 -1.205299 -0.256754 11 1 0 -0.824047 -1.277085 -1.317334 12 6 0 -1.413204 0.001056 0.277934 13 6 0 -0.976657 1.206779 -0.256676 14 1 0 -1.806299 0.001113 1.279362 15 1 0 -0.822486 1.277886 -1.317353 16 1 0 -1.299818 2.127061 0.197942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911994 4.0292627 2.4701880 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 231.7172325437 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) = -231.619321677 A.U. after 10 cycles Convg = 0.2664D-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 0.000090800 0.000015719 0.000016437 2 1 -0.000028701 -0.000050329 -0.000059051 3 1 -0.000055415 -0.000001886 0.000011418 4 6 0.000149131 0.000060782 -0.000012597 5 6 -0.000125313 -0.000213061 -0.000031694 6 1 -0.000062876 -0.000086656 0.000084854 7 1 0.000066827 -0.000024692 0.000035533 8 1 -0.000002674 -0.000070180 -0.000014440 9 1 -0.000095710 0.000012892 -0.000034988 10 6 0.000040381 -0.000057956 0.000073081 11 1 -0.000019119 0.000026485 0.000009311 12 6 0.000197462 0.000062705 -0.000046888 13 6 -0.000204975 0.000186548 0.000012269 14 1 -0.000037393 0.000069738 0.000012184 15 1 -0.000012129 0.000035970 -0.000056706 16 1 0.000099704 0.000033922 0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213061 RMS 0.000079508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166827 RMS 0.000047035 Search for a saddle point. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 Eigenvalues --- -0.05511 0.00316 0.00715 0.01213 0.01307 Eigenvalues --- 0.01429 0.01654 0.01958 0.02124 0.02155 Eigenvalues --- 0.02358 0.02408 0.03080 0.03181 0.03656 Eigenvalues --- 0.04459 0.07004 0.08556 0.09334 0.10005 Eigenvalues --- 0.10699 0.10988 0.11414 0.11724 0.12211 Eigenvalues --- 0.13825 0.16036 0.17231 0.26513 0.32647 Eigenvalues --- 0.34637 0.35254 0.36236 0.36880 0.37526 Eigenvalues --- 0.38464 0.38686 0.39029 0.39673 0.42240 Eigenvalues --- 0.44368 0.499961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00361 -0.00147 0.13720 -0.16501 -0.35613 R6 R7 R8 R9 R10 1 -0.11840 -0.11004 -0.13237 -0.13986 0.06081 R11 R12 R13 R14 R15 1 -0.11190 -0.14186 -0.00346 -0.09642 -0.02915 R16 R17 R18 R19 R20 1 0.09712 -0.03958 -0.01607 -0.00682 0.09767 R21 R22 R23 R24 R25 1 0.37953 0.03552 0.17567 0.16322 -0.07790 R26 R27 R28 R29 R30 1 0.14537 0.19476 0.07500 0.00836 0.00735 R31 R32 R33 R34 R35 1 0.13395 -0.14911 -0.00107 -0.01995 -0.00458 A1 A2 A3 A4 A5 1 0.00508 -0.09841 -0.06779 0.01680 -0.03048 A6 A7 A8 A9 A10 1 0.01447 0.08205 0.03078 0.03574 -0.01853 A11 A12 A13 A14 A15 1 -0.06537 -0.06059 0.01605 -0.02596 0.00480 A16 A17 A18 D1 D2 1 0.08479 0.02488 0.03810 -0.10102 -0.10619 D3 D4 D5 D6 D7 1 0.19374 0.18856 -0.11336 0.17017 -0.11706 D8 D9 D10 D11 D12 1 0.16647 0.15420 0.16953 -0.11748 -0.10215 D13 D14 D15 D16 1 -0.09934 0.18369 -0.12075 0.16228 RFO step: Lambda0=2.045207711D-07 Lambda=-1.72138981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087286 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00005 0.00000 -0.00007 -0.00007 2.03006 R2 2.03344 -0.00006 0.00000 -0.00008 -0.00008 2.03336 R3 2.62489 0.00000 0.00000 0.00039 0.00039 2.62528 R4 4.64664 -0.00001 0.00000 -0.00326 -0.00326 4.64338 R5 3.82205 0.00002 0.00000 -0.00367 -0.00367 3.81837 R6 4.52260 -0.00002 0.00000 -0.00148 -0.00148 4.52112 R7 5.06138 -0.00002 0.00000 -0.00305 -0.00305 5.05833 R8 6.05093 0.00000 0.00000 -0.00475 -0.00475 6.04618 R9 4.52347 -0.00002 0.00000 -0.00250 -0.00250 4.52097 R10 5.24992 -0.00002 0.00000 -0.00244 -0.00244 5.24748 R11 4.64601 0.00001 0.00000 -0.00273 -0.00273 4.64328 R12 2.62524 0.00017 0.00000 0.00016 0.00016 2.62540 R13 2.03303 0.00002 0.00000 0.00003 0.00003 2.03306 R14 5.06056 0.00000 0.00000 -0.00203 -0.00203 5.05852 R15 5.44272 -0.00006 0.00000 -0.00214 -0.00214 5.44058 R16 5.05965 0.00001 0.00000 -0.00146 -0.00146 5.05819 R17 5.24802 0.00004 0.00000 -0.00088 -0.00088 5.24714 R18 2.02983 0.00012 0.00000 0.00017 0.00017 2.03000 R19 2.03351 -0.00005 0.00000 -0.00017 -0.00017 2.03334 R20 5.06073 -0.00001 0.00000 -0.00251 -0.00251 5.05822 R21 3.82023 -0.00007 0.00000 -0.00236 -0.00236 3.81787 R22 6.05063 -0.00005 0.00000 -0.00453 -0.00453 6.04609 R23 4.52239 -0.00005 0.00000 -0.00176 -0.00176 4.52062 R24 4.64588 -0.00005 0.00000 -0.00246 -0.00246 4.64343 R25 5.25040 0.00003 0.00000 -0.00310 -0.00310 5.24730 R26 4.52375 -0.00007 0.00000 -0.00297 -0.00297 4.52078 R27 4.64571 -0.00005 0.00000 -0.00229 -0.00229 4.64342 R28 6.04865 -0.00002 0.00000 -0.00239 -0.00239 6.04626 R29 2.03355 -0.00009 0.00000 -0.00017 -0.00017 2.03338 R30 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R31 2.62512 -0.00007 0.00000 0.00018 0.00018 2.62530 R32 2.62539 0.00010 0.00000 0.00001 0.00001 2.62540 R33 2.03300 0.00004 0.00000 0.00004 0.00004 2.03304 R34 2.02990 0.00007 0.00000 0.00011 0.00011 2.03001 R35 2.03357 -0.00007 0.00000 -0.00021 -0.00021 2.03336 A1 1.98654 0.00002 0.00000 -0.00008 -0.00008 1.98646 A2 2.07529 -0.00003 0.00000 -0.00042 -0.00042 2.07487 A3 2.07737 0.00000 0.00000 -0.00023 -0.00023 2.07714 A4 2.10324 0.00003 0.00000 -0.00020 -0.00020 2.10304 A5 2.06295 -0.00001 0.00000 -0.00006 -0.00006 2.06288 A6 2.06316 -0.00002 0.00000 -0.00023 -0.00023 2.06293 A7 2.07407 0.00009 0.00000 0.00045 0.00045 2.07452 A8 2.07728 -0.00005 0.00000 -0.00009 -0.00009 2.07719 A9 1.98662 -0.00002 0.00000 -0.00017 -0.00017 1.98645 A10 1.98650 0.00003 0.00000 -0.00002 -0.00002 1.98648 A11 2.07755 -0.00003 0.00000 -0.00035 -0.00035 2.07720 A12 2.07501 0.00000 0.00000 -0.00024 -0.00024 2.07477 A13 2.10288 0.00006 0.00000 0.00013 0.00013 2.10301 A14 2.06298 -0.00001 0.00000 -0.00011 -0.00011 2.06288 A15 2.06345 -0.00005 0.00000 -0.00049 -0.00049 2.06296 A16 2.07432 0.00004 0.00000 0.00025 0.00025 2.07458 A17 2.07746 -0.00007 0.00000 -0.00025 -0.00025 2.07721 A18 1.98629 0.00003 0.00000 0.00013 0.00013 1.98641 D1 -0.62380 0.00000 0.00000 -0.00119 -0.00119 -0.62499 D2 2.87048 0.00001 0.00000 0.00040 0.00040 2.87088 D3 3.10231 -0.00001 0.00000 0.00019 0.00019 3.10250 D4 0.31340 0.00001 0.00000 0.00178 0.00178 0.31518 D5 0.62476 -0.00004 0.00000 0.00026 0.00026 0.62502 D6 -3.10358 -0.00001 0.00000 0.00055 0.00055 -3.10303 D7 -2.86956 -0.00005 0.00000 -0.00130 -0.00130 -2.87086 D8 -0.31472 -0.00002 0.00000 -0.00100 -0.00100 -0.31572 D9 3.10241 0.00000 0.00000 0.00020 0.00020 3.10261 D10 0.31356 0.00001 0.00000 0.00177 0.00177 0.31533 D11 -0.62398 0.00000 0.00000 -0.00093 -0.00093 -0.62491 D12 2.87036 0.00001 0.00000 0.00063 0.00063 2.87099 D13 0.62472 -0.00002 0.00000 0.00006 0.00006 0.62478 D14 -3.10355 -0.00002 0.00000 0.00035 0.00035 -3.10320 D15 -2.86971 -0.00003 0.00000 -0.00143 -0.00143 -2.87114 D16 -0.31479 -0.00002 0.00000 -0.00115 -0.00114 -0.31593 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004062 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-7.584281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037544 -0.034484 -0.034518 2 1 0 -0.028111 0.100876 1.029156 3 1 0 1.003426 0.204457 -0.444119 4 6 0 -1.095058 0.181216 -0.809548 5 6 0 -2.353390 -0.159456 -0.329237 6 1 0 -2.561242 -0.031392 0.716884 7 1 0 -3.210650 -0.015354 -0.963356 8 1 0 -0.969937 0.294046 -1.872124 9 1 0 0.995963 -2.196011 0.634002 10 6 0 0.138737 -2.052254 -0.000282 11 1 0 0.346795 -2.180274 -1.046390 12 6 0 -1.119585 -2.392722 0.480045 13 6 0 -2.252184 -2.176959 -0.295085 14 1 0 -1.244668 -2.505380 1.542632 15 1 0 -2.186157 -2.312335 -1.358711 16 1 0 -3.218095 -2.416325 0.114198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074260 0.000000 3 H 1.076008 1.801482 0.000000 4 C 1.389239 2.127361 2.130191 0.000000 5 C 2.412269 2.705536 3.378437 1.389301 0.000000 6 H 2.705237 2.555731 3.756383 2.127180 1.074231 7 H 3.378442 3.756617 4.251630 2.130265 1.075996 8 H 2.121261 3.056432 2.437496 1.075850 2.121345 9 H 2.457170 2.545695 2.631472 3.479571 4.036527 10 C 2.020596 2.392395 2.457117 2.676855 3.146679 11 H 2.392476 3.106782 2.545749 2.776990 3.448045 12 C 2.676754 2.776846 3.479453 2.879030 2.676694 13 C 3.146578 3.447992 4.036378 2.676678 2.020329 14 H 3.199499 2.921684 4.042811 3.573924 3.199455 15 H 3.447744 4.022767 4.164632 2.776666 2.392210 16 H 4.036641 4.165267 5.000145 3.479629 2.457195 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.056326 2.437700 0.000000 9 H 4.164871 5.000241 4.042996 0.000000 10 C 3.447912 4.036690 3.199699 1.076020 0.000000 11 H 4.022874 4.165237 2.921966 1.801495 1.074253 12 C 2.776751 3.479632 3.574048 2.130245 1.389247 13 C 2.392291 2.457190 3.199543 3.378465 2.412252 14 H 2.921616 4.042931 4.424118 2.437570 2.121253 15 H 3.106683 2.545980 2.921644 3.756371 2.705199 16 H 2.546093 2.631700 4.042994 4.251708 3.378457 11 12 13 14 15 11 H 0.000000 12 C 2.127301 0.000000 13 C 2.705395 1.389302 0.000000 14 H 3.056384 1.075839 2.121356 0.000000 15 H 2.555549 2.127219 1.074237 3.056379 0.000000 16 H 3.756478 2.130292 1.076008 2.437779 1.801436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976463 -1.206612 0.256773 2 1 0 0.822207 -1.278433 1.317472 3 1 0 1.299527 -2.126440 -0.198571 4 6 0 1.412477 -0.000720 -0.277738 5 6 0 0.977618 1.205657 0.256779 6 1 0 0.823568 1.277298 1.317490 7 1 0 1.301946 2.125189 -0.198237 8 1 0 1.804410 -0.000944 -1.279657 9 1 0 -1.301818 -2.125157 0.198480 10 6 0 -0.977779 -1.205620 -0.256790 11 1 0 -0.823695 -1.277470 -1.317505 12 6 0 -1.412446 0.000734 0.277794 13 6 0 -0.976345 1.206631 -0.256796 14 1 0 -1.804216 0.000911 1.279764 15 1 0 -0.822123 1.278079 -1.317501 16 1 0 -1.299733 2.126550 0.198136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908354 4.0336788 2.4717427 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 231.7604543538 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) = -231.619322456 A.U. after 9 cycles Convg = 0.5032D-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 0.000023570 0.000031590 -0.000021668 2 1 -0.000009819 -0.000012163 -0.000017545 3 1 -0.000014103 0.000007742 -0.000000119 4 6 0.000024785 0.000015562 0.000011627 5 6 -0.000008338 -0.000026311 0.000011182 6 1 -0.000013429 -0.000007321 0.000011006 7 1 0.000009898 -0.000006272 -0.000008837 8 1 -0.000001706 -0.000010856 0.000001532 9 1 -0.000023906 -0.000002882 -0.000005641 10 6 0.000004140 -0.000030515 0.000029312 11 1 -0.000006789 0.000015783 0.000008927 12 6 0.000035873 -0.000014890 -0.000020599 13 6 -0.000023795 0.000030655 -0.000008443 14 1 -0.000007529 0.000002074 0.000004252 15 1 -0.000004375 -0.000004601 -0.000006839 16 1 0.000015524 0.000012403 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035873 RMS 0.000016080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027745 RMS 0.000010518 Search for a saddle point. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- -0.05536 0.00468 0.00722 0.01231 0.01361 Eigenvalues --- 0.01462 0.01598 0.01894 0.02055 0.02147 Eigenvalues --- 0.02361 0.02391 0.02631 0.03095 0.03789 Eigenvalues --- 0.04373 0.07551 0.08649 0.09338 0.10065 Eigenvalues --- 0.10695 0.11020 0.11418 0.11758 0.12210 Eigenvalues --- 0.13792 0.16035 0.17231 0.26629 0.32636 Eigenvalues --- 0.34637 0.35253 0.36238 0.36882 0.37529 Eigenvalues --- 0.38509 0.38695 0.39014 0.39673 0.42241 Eigenvalues --- 0.44368 0.499351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00538 0.00107 0.13941 -0.17676 -0.35998 R6 R7 R8 R9 R10 1 -0.10124 -0.11230 -0.12538 -0.11868 0.08043 R11 R12 R13 R14 R15 1 -0.12926 -0.14129 -0.00341 -0.09640 -0.01809 R16 R17 R18 R19 R20 1 0.11046 -0.03566 -0.01752 -0.00754 0.10513 R21 R22 R23 R24 R25 1 0.37744 0.06650 0.15476 0.18565 -0.07280 R26 R27 R28 R29 R30 1 0.13161 0.19629 0.10018 0.01136 0.00796 R31 R32 R33 R34 R35 1 0.13724 -0.14767 -0.00140 -0.02122 -0.00501 A1 A2 A3 A4 A5 1 0.00221 -0.09353 -0.07305 0.01550 -0.03106 A6 A7 A8 A9 A10 1 0.01489 0.07789 0.03572 0.03245 -0.02002 A11 A12 A13 A14 A15 1 -0.06834 -0.05913 0.01504 -0.02399 0.00650 A16 A17 A18 D1 D2 1 0.08246 0.02700 0.03315 -0.12139 -0.12209 D3 D4 D5 D6 D7 1 0.17928 0.17858 -0.10494 0.17315 -0.11335 D8 D9 D10 D11 D12 1 0.16474 0.14754 0.15410 -0.12944 -0.12287 D13 D14 D15 D16 1 -0.10049 0.17160 -0.11310 0.15898 RFO step: Lambda0=1.109239789D-08 Lambda=-1.35213241D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038504 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00009 -0.00009 2.02997 R2 2.03336 -0.00002 0.00000 -0.00007 -0.00007 2.03329 R3 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R4 4.64338 0.00001 0.00000 0.00101 0.00101 4.64438 R5 3.81837 0.00001 0.00000 0.00060 0.00060 3.81898 R6 4.52112 -0.00001 0.00000 -0.00023 -0.00023 4.52090 R7 5.05833 0.00001 0.00000 0.00057 0.00057 5.05890 R8 6.04618 0.00001 0.00000 0.00048 0.00048 6.04666 R9 4.52097 -0.00001 0.00000 -0.00013 -0.00013 4.52084 R10 5.24748 0.00000 0.00000 0.00003 0.00003 5.24751 R11 4.64328 0.00001 0.00000 0.00143 0.00143 4.64471 R12 2.62540 0.00002 0.00000 0.00009 0.00009 2.62549 R13 2.03306 0.00000 0.00000 0.00006 0.00006 2.03312 R14 5.05852 0.00000 0.00000 0.00027 0.00027 5.05879 R15 5.44058 -0.00001 0.00000 -0.00007 -0.00007 5.44051 R16 5.05819 0.00000 0.00000 0.00044 0.00044 5.05863 R17 5.24714 0.00001 0.00000 0.00092 0.00092 5.24806 R18 2.03000 0.00002 0.00000 0.00012 0.00012 2.03012 R19 2.03334 0.00000 0.00000 -0.00007 -0.00007 2.03327 R20 5.05822 0.00000 0.00000 0.00047 0.00047 5.05869 R21 3.81787 -0.00001 0.00000 0.00080 0.00080 3.81867 R22 6.04609 -0.00001 0.00000 0.00020 0.00020 6.04629 R23 4.52062 -0.00001 0.00000 0.00071 0.00071 4.52134 R24 4.64343 -0.00001 0.00000 0.00006 0.00006 4.64348 R25 5.24730 0.00001 0.00000 0.00067 0.00067 5.24797 R26 4.52078 -0.00001 0.00000 0.00031 0.00031 4.52109 R27 4.64342 -0.00001 0.00000 0.00036 0.00036 4.64378 R28 6.04626 -0.00001 0.00000 0.00023 0.00023 6.04649 R29 2.03338 -0.00003 0.00000 -0.00011 -0.00011 2.03328 R30 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.03000 R31 2.62530 -0.00003 0.00000 -0.00008 -0.00008 2.62521 R32 2.62540 0.00001 0.00000 0.00000 0.00000 2.62540 R33 2.03304 0.00000 0.00000 0.00008 0.00008 2.03312 R34 2.03001 0.00001 0.00000 0.00007 0.00007 2.03008 R35 2.03336 -0.00001 0.00000 -0.00007 -0.00007 2.03330 A1 1.98646 0.00001 0.00000 0.00014 0.00014 1.98660 A2 2.07487 -0.00001 0.00000 -0.00015 -0.00015 2.07472 A3 2.07714 0.00000 0.00000 -0.00002 -0.00002 2.07712 A4 2.10304 0.00001 0.00000 0.00036 0.00036 2.10340 A5 2.06288 -0.00001 0.00000 -0.00012 -0.00012 2.06276 A6 2.06293 0.00000 0.00000 -0.00017 -0.00017 2.06276 A7 2.07452 0.00002 0.00000 0.00058 0.00058 2.07510 A8 2.07719 -0.00002 0.00000 -0.00032 -0.00032 2.07686 A9 1.98645 0.00000 0.00000 0.00011 0.00011 1.98656 A10 1.98648 0.00001 0.00000 0.00013 0.00013 1.98661 A11 2.07720 -0.00001 0.00000 -0.00011 -0.00011 2.07709 A12 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 A13 2.10301 0.00001 0.00000 0.00035 0.00035 2.10335 A14 2.06288 -0.00001 0.00000 -0.00011 -0.00011 2.06277 A15 2.06296 -0.00001 0.00000 -0.00024 -0.00024 2.06273 A16 2.07458 0.00001 0.00000 0.00036 0.00036 2.07494 A17 2.07721 -0.00002 0.00000 -0.00033 -0.00033 2.07688 A18 1.98641 0.00001 0.00000 0.00027 0.00027 1.98668 D1 -0.62499 0.00000 0.00000 0.00060 0.00060 -0.62439 D2 2.87088 0.00000 0.00000 0.00044 0.00044 2.87132 D3 3.10250 0.00000 0.00000 0.00060 0.00060 3.10310 D4 0.31518 0.00000 0.00000 0.00044 0.00044 0.31562 D5 0.62502 0.00000 0.00000 -0.00035 -0.00035 0.62467 D6 -3.10303 0.00001 0.00000 0.00035 0.00035 -3.10268 D7 -2.87086 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D8 -0.31572 0.00000 0.00000 0.00052 0.00052 -0.31520 D9 3.10261 -0.00001 0.00000 0.00032 0.00032 3.10293 D10 0.31533 0.00000 0.00000 0.00036 0.00036 0.31569 D11 -0.62491 0.00000 0.00000 0.00043 0.00043 -0.62448 D12 2.87099 0.00000 0.00000 0.00046 0.00046 2.87145 D13 0.62478 0.00001 0.00000 0.00007 0.00007 0.62485 D14 -3.10320 0.00001 0.00000 0.00071 0.00071 -3.10250 D15 -2.87114 0.00000 0.00000 0.00006 0.00006 -2.87108 D16 -0.31593 0.00000 0.00000 0.00069 0.00069 -0.31524 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-6.204313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,14) 3.1995 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3924 -DE/DX = 0.0 ! ! R10 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R11 R(3,10) 2.4571 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0758 -DE/DX = 0.0 ! ! R14 R(4,10) 2.6769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7767 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,14) 3.1995 -DE/DX = 0.0 ! ! R23 R(5,15) 2.3922 -DE/DX = 0.0 ! ! R24 R(5,16) 2.4572 -DE/DX = 0.0 ! ! R25 R(6,12) 2.7768 -DE/DX = 0.0 ! ! R26 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R28 R(8,13) 3.1995 -DE/DX = 0.0 ! ! R29 R(9,10) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R31 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R32 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R33 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R34 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R35 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8158 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0113 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4953 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1945 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1973 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.8614 -DE/DX = 0.0 ! ! A8 A(4,5,7) 119.014 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8153 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8167 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0148 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8755 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.4933 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.1941 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.199 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8644 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0155 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8132 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.8091 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 164.4892 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7602 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 18.0585 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 35.811 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -177.7906 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) -164.4879 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) -18.0895 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.7666 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.067 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8047 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.4957 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.7974 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.8003 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.5039 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -18.1017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037544 -0.034484 -0.034518 2 1 0 -0.028111 0.100876 1.029156 3 1 0 1.003426 0.204457 -0.444119 4 6 0 -1.095058 0.181216 -0.809548 5 6 0 -2.353390 -0.159456 -0.329237 6 1 0 -2.561242 -0.031392 0.716884 7 1 0 -3.210650 -0.015354 -0.963356 8 1 0 -0.969937 0.294046 -1.872124 9 1 0 0.995963 -2.196011 0.634002 10 6 0 0.138737 -2.052254 -0.000282 11 1 0 0.346795 -2.180274 -1.046390 12 6 0 -1.119585 -2.392722 0.480045 13 6 0 -2.252184 -2.176959 -0.295085 14 1 0 -1.244668 -2.505380 1.542632 15 1 0 -2.186157 -2.312335 -1.358711 16 1 0 -3.218095 -2.416325 0.114198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074260 0.000000 3 H 1.076008 1.801482 0.000000 4 C 1.389239 2.127361 2.130191 0.000000 5 C 2.412269 2.705536 3.378437 1.389301 0.000000 6 H 2.705237 2.555731 3.756383 2.127180 1.074231 7 H 3.378442 3.756617 4.251630 2.130265 1.075996 8 H 2.121261 3.056432 2.437496 1.075850 2.121345 9 H 2.457170 2.545695 2.631472 3.479571 4.036527 10 C 2.020596 2.392395 2.457117 2.676855 3.146679 11 H 2.392476 3.106782 2.545749 2.776990 3.448045 12 C 2.676754 2.776846 3.479453 2.879030 2.676694 13 C 3.146578 3.447992 4.036378 2.676678 2.020329 14 H 3.199499 2.921684 4.042811 3.573924 3.199455 15 H 3.447744 4.022767 4.164632 2.776666 2.392210 16 H 4.036641 4.165267 5.000145 3.479629 2.457195 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.056326 2.437700 0.000000 9 H 4.164871 5.000241 4.042996 0.000000 10 C 3.447912 4.036690 3.199699 1.076020 0.000000 11 H 4.022874 4.165237 2.921966 1.801495 1.074253 12 C 2.776751 3.479632 3.574048 2.130245 1.389247 13 C 2.392291 2.457190 3.199543 3.378465 2.412252 14 H 2.921616 4.042931 4.424118 2.437570 2.121253 15 H 3.106683 2.545980 2.921644 3.756371 2.705199 16 H 2.546093 2.631700 4.042994 4.251708 3.378457 11 12 13 14 15 11 H 0.000000 12 C 2.127301 0.000000 13 C 2.705395 1.389302 0.000000 14 H 3.056384 1.075839 2.121356 0.000000 15 H 2.555549 2.127219 1.074237 3.056379 0.000000 16 H 3.756478 2.130292 1.076008 2.437779 1.801436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976463 -1.206612 0.256773 2 1 0 0.822207 -1.278433 1.317472 3 1 0 1.299527 -2.126440 -0.198571 4 6 0 1.412477 -0.000720 -0.277738 5 6 0 0.977618 1.205657 0.256779 6 1 0 0.823568 1.277298 1.317490 7 1 0 1.301946 2.125189 -0.198237 8 1 0 1.804410 -0.000944 -1.279657 9 1 0 -1.301818 -2.125157 0.198480 10 6 0 -0.977779 -1.205620 -0.256790 11 1 0 -0.823695 -1.277470 -1.317505 12 6 0 -1.412446 0.000734 0.277794 13 6 0 -0.976345 1.206631 -0.256796 14 1 0 -1.804216 0.000911 1.279764 15 1 0 -0.822123 1.278079 -1.317501 16 1 0 -1.299733 2.126550 0.198136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908354 4.0336788 2.4717427 ********************************************************************** 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 -1.10054 -1.03225 -0.95521 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20678 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88002 0.88845 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48865 1.61260 1.62740 1.67679 Alpha virt. eigenvalues -- 1.77715 1.95839 2.00061 2.28232 2.30817 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373112 0.397092 0.387639 0.438551 -0.112882 0.000555 2 H 0.397092 0.474386 -0.024082 -0.049723 0.000554 0.001856 3 H 0.387639 -0.024082 0.471765 -0.044481 0.003386 -0.000042 4 C 0.438551 -0.049723 -0.044481 5.303784 0.438360 -0.049754 5 C -0.112882 0.000554 0.003386 0.438360 5.373141 0.397084 6 H 0.000555 0.001856 -0.000042 -0.049754 0.397084 0.474427 7 H 0.003385 -0.000042 -0.000062 -0.044463 0.387642 -0.024077 8 H -0.042368 0.002273 -0.002378 0.407686 -0.042361 0.002274 9 H -0.010543 -0.000563 -0.000293 0.001083 0.000187 -0.000011 10 C 0.093195 -0.020993 -0.010544 -0.055792 -0.018446 0.000461 11 H -0.020985 0.000958 -0.000563 -0.006386 0.000460 -0.000005 12 C -0.055805 -0.006392 0.001083 -0.052655 -0.055825 -0.006389 13 C -0.018450 0.000460 0.000187 -0.055829 0.093442 -0.021008 14 H 0.000217 0.000397 -0.000016 0.000010 0.000215 0.000398 15 H 0.000461 -0.000005 -0.000011 -0.006388 -0.021011 0.000959 16 H 0.000187 -0.000011 0.000000 0.001083 -0.010554 -0.000562 7 8 9 10 11 12 1 C 0.003385 -0.042368 -0.010543 0.093195 -0.020985 -0.055805 2 H -0.000042 0.002273 -0.000563 -0.020993 0.000958 -0.006392 3 H -0.000062 -0.002378 -0.000293 -0.010544 -0.000563 0.001083 4 C -0.044463 0.407686 0.001083 -0.055792 -0.006386 -0.052655 5 C 0.387642 -0.042361 0.000187 -0.018446 0.000460 -0.055825 6 H -0.024077 0.002274 -0.000011 0.000461 -0.000005 -0.006389 7 H 0.471750 -0.002377 0.000000 0.000187 -0.000011 0.001083 8 H -0.002377 0.468700 -0.000016 0.000217 0.000397 0.000010 9 H 0.000000 -0.000016 0.471757 0.387639 -0.024080 -0.044475 10 C 0.000187 0.000217 0.387639 5.373125 0.397091 0.438539 11 H -0.000011 0.000397 -0.024080 0.397091 0.474382 -0.049733 12 C 0.001083 0.000010 -0.044475 0.438539 -0.049733 5.303784 13 C -0.010554 0.000215 0.003386 -0.112886 0.000553 0.438374 14 H -0.000016 0.000004 -0.002377 -0.042368 0.002274 0.407683 15 H -0.000562 0.000398 -0.000042 0.000554 0.001856 -0.049748 16 H -0.000292 -0.000016 -0.000062 0.003385 -0.000042 -0.044460 13 14 15 16 1 C -0.018450 0.000217 0.000461 0.000187 2 H 0.000460 0.000397 -0.000005 -0.000011 3 H 0.000187 -0.000016 -0.000011 0.000000 4 C -0.055829 0.000010 -0.006388 0.001083 5 C 0.093442 0.000215 -0.021011 -0.010554 6 H -0.021008 0.000398 0.000959 -0.000562 7 H -0.010554 -0.000016 -0.000562 -0.000292 8 H 0.000215 0.000004 0.000398 -0.000016 9 H 0.003386 -0.002377 -0.000042 -0.000062 10 C -0.112886 -0.042368 0.000554 0.003385 11 H 0.000553 0.002274 0.001856 -0.000042 12 C 0.438374 0.407683 -0.049748 -0.044460 13 C 5.373131 -0.042357 0.397083 0.387642 14 H -0.042357 0.468695 0.002274 -0.002376 15 H 0.397083 0.002274 0.474425 -0.024079 16 H 0.387642 -0.002376 -0.024079 0.471746 Mulliken atomic charges: 1 1 C -0.433360 2 H 0.223834 3 H 0.218411 4 C -0.225085 5 C -0.433391 6 H 0.223834 7 H 0.218409 8 H 0.207341 9 H 0.218410 10 C -0.433362 11 H 0.223835 12 C -0.225075 13 C -0.433388 14 H 0.207344 15 H 0.223834 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008885 2 H 0.000000 3 H 0.000000 4 C -0.017744 5 C 0.008851 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 H 0.000000 12 C -0.017731 13 C 0.008856 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6419 ZZ= -36.8765 XY= 0.0049 XZ= -2.0247 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0049 XZ= -2.0247 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0014 ZZZ= 0.0003 XYY= -0.0007 XXY= 0.0034 XXZ= -0.0008 XZZ= -0.0001 YZZ= -0.0023 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6380 YYYY= -308.1931 ZZZZ= -86.5031 XXXY= 0.0331 XXXZ= -13.2359 YYYX= 0.0107 YYYZ= 0.0055 ZZZX= -2.6542 ZZZY= 0.0012 XXYY= -111.4768 XXZZ= -73.4614 YYZZ= -68.8276 XXYZ= 0.0031 YYXZ= -4.0227 ZZXY= 0.0017 N-N= 2.317604543538D+02 E-N=-1.001861660896D+03 KE= 2.312265802880D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 C,4,B4,1,A3,3,D2,0 H,5,B5,4,A4,1,D3,0 H,5,B6,4,A5,1,D4,0 H,4,B7,1,A6,5,D5,0 H,5,B8,4,A7,1,D6,0 C,5,B9,4,A8,1,D7,0 H,10,B10,5,A9,4,D8,0 C,10,B11,5,A10,4,D9,0 C,12,B12,10,A11,5,D10,0 H,12,B13,10,A12,5,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.07426009 B2=1.07600795 B3=1.38923931 B4=1.38930054 B5=1.07423074 B6=1.07599641 B7=1.07584976 B8=4.03652685 B9=3.14667922 B10=1.07425299 B11=1.38924664 B12=1.38930196 B13=1.07583858 B14=1.07423679 B15=1.07600816 A1=113.8157596 A2=119.01126786 A3=120.49533269 A4=118.86139263 A5=119.01396173 A6=118.19452076 A7=56.95324277 A8=57.74528383 A9=97.08102815 A10=57.73836679 A11=120.49331473 A12=118.19407178 A13=118.86439465 A14=119.01548454 D1=148.04604139 D2=177.76019276 D3=35.810999 D4=-177.79057226 D5=-159.70164924 D6=-32.19659415 D7=-43.72931335 D8=-60.20033076 D9=179.99491606 D10=43.73039362 D11=-115.96920624 D12=35.79744096 D13=-177.80034496 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|19-Feb-2009|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.0375441695,-0.0344836943,-0.0345177687|H,-0.0281108639,0.100876459, 1.0291559553|H,1.003425799,0.204457086,-0.4441189075|C,-1.095057617,0. 1812161508,-0.8095484973|C,-2.3533895002,-0.1594557255,-0.3292365734|H ,-2.5612421041,-0.0313923091,0.716884235|H,-3.210650179,-0.0153535156, -0.9633556068|H,-0.9699370867,0.2940462063,-1.8721241139|H,0.995963146 9,-2.1960108039,0.6340023744|C,0.1387367091,-2.0522541877,-0.000282106 6|H,0.3467954079,-2.1802743387,-1.0463900895|C,-1.1195850725,-2.392722 1727,0.4800449445|C,-2.2521836483,-2.1769594771,-0.2950852699|H,-1.244 6683324,-2.5053795689,1.5426319493|H,-2.1861570189,-2.3123346104,-1.35 87105536|H,-3.2180948902,-2.4163250048,0.114198478||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193225|RMSD=5.032e-009|RMSF=1.608e-005|Therm al=0.|Dipole=0.0001402,-0.0000249,0.0000148|PG=C01 [X(C6H10)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 4 minutes 45.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 16:55:41 2009. 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: jban_chair_ts_guess_optfreq.chk Charge = 0 Multiplicity = 1 C,0,0.0375441695,-0.0344836943,-0.0345177687 H,0,-0.0281108639,0.100876459,1.0291559553 H,0,1.003425799,0.204457086,-0.4441189075 C,0,-1.095057617,0.1812161508,-0.8095484973 C,0,-2.3533895002,-0.1594557255,-0.3292365734 H,0,-2.5612421041,-0.0313923091,0.716884235 H,0,-3.210650179,-0.0153535156,-0.9633556068 H,0,-0.9699370867,0.2940462063,-1.8721241139 H,0,0.9959631469,-2.1960108039,0.6340023744 C,0,0.1387367091,-2.0522541877,-0.0002821066 H,0,0.3467954079,-2.1802743387,-1.0463900895 C,0,-1.1195850725,-2.3927221727,0.4800449445 C,0,-2.2521836483,-2.1769594771,-0.2950852699 H,0,-1.2446683324,-2.5053795689,1.5426319493 H,0,-2.1861570189,-2.3123346104,-1.3587105536 H,0,-3.2180948902,-2.4163250048,0.114198478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4572 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,14) 3.1995 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.3924 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.7768 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.4571 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.6769 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6767 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7767 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(5,14) 3.1995 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.3922 calculate D2E/DX2 analytically ! ! R24 R(5,16) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.7768 calculate D2E/DX2 analytically ! ! R26 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.4572 calculate D2E/DX2 analytically ! ! R28 R(8,13) 3.1995 calculate D2E/DX2 analytically ! ! R29 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R33 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8158 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8811 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0113 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.4953 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 118.1945 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1973 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 118.8614 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 119.014 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8153 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8167 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0148 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8755 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 120.4933 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.1941 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.199 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 118.8644 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 119.0155 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8132 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -35.8091 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 164.4892 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 177.7602 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) 18.0585 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 35.811 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) -177.7906 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) -164.4879 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) -18.0895 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 177.7666 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 18.067 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -35.8047 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 164.4957 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 35.7974 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -177.8003 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -164.5039 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -18.1017 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 0.037544 -0.034484 -0.034518 2 1 0 -0.028111 0.100876 1.029156 3 1 0 1.003426 0.204457 -0.444119 4 6 0 -1.095058 0.181216 -0.809548 5 6 0 -2.353390 -0.159456 -0.329237 6 1 0 -2.561242 -0.031392 0.716884 7 1 0 -3.210650 -0.015354 -0.963356 8 1 0 -0.969937 0.294046 -1.872124 9 1 0 0.995963 -2.196011 0.634002 10 6 0 0.138737 -2.052254 -0.000282 11 1 0 0.346795 -2.180274 -1.046390 12 6 0 -1.119585 -2.392722 0.480045 13 6 0 -2.252184 -2.176959 -0.295085 14 1 0 -1.244668 -2.505380 1.542632 15 1 0 -2.186157 -2.312335 -1.358711 16 1 0 -3.218095 -2.416325 0.114198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074260 0.000000 3 H 1.076008 1.801482 0.000000 4 C 1.389239 2.127361 2.130191 0.000000 5 C 2.412269 2.705536 3.378437 1.389301 0.000000 6 H 2.705237 2.555731 3.756383 2.127180 1.074231 7 H 3.378442 3.756617 4.251630 2.130265 1.075996 8 H 2.121261 3.056432 2.437496 1.075850 2.121345 9 H 2.457170 2.545695 2.631472 3.479571 4.036527 10 C 2.020596 2.392395 2.457117 2.676855 3.146679 11 H 2.392476 3.106782 2.545749 2.776990 3.448045 12 C 2.676754 2.776846 3.479453 2.879030 2.676694 13 C 3.146578 3.447992 4.036378 2.676678 2.020329 14 H 3.199499 2.921684 4.042811 3.573924 3.199455 15 H 3.447744 4.022767 4.164632 2.776666 2.392210 16 H 4.036641 4.165267 5.000145 3.479629 2.457195 6 7 8 9 10 6 H 0.000000 7 H 1.801442 0.000000 8 H 3.056326 2.437700 0.000000 9 H 4.164871 5.000241 4.042996 0.000000 10 C 3.447912 4.036690 3.199699 1.076020 0.000000 11 H 4.022874 4.165237 2.921966 1.801495 1.074253 12 C 2.776751 3.479632 3.574048 2.130245 1.389247 13 C 2.392291 2.457190 3.199543 3.378465 2.412252 14 H 2.921616 4.042931 4.424118 2.437570 2.121253 15 H 3.106683 2.545980 2.921644 3.756371 2.705199 16 H 2.546093 2.631700 4.042994 4.251708 3.378457 11 12 13 14 15 11 H 0.000000 12 C 2.127301 0.000000 13 C 2.705395 1.389302 0.000000 14 H 3.056384 1.075839 2.121356 0.000000 15 H 2.555549 2.127219 1.074237 3.056379 0.000000 16 H 3.756478 2.130292 1.076008 2.437779 1.801436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976463 -1.206612 0.256773 2 1 0 0.822207 -1.278433 1.317472 3 1 0 1.299527 -2.126440 -0.198571 4 6 0 1.412477 -0.000720 -0.277738 5 6 0 0.977618 1.205657 0.256779 6 1 0 0.823568 1.277298 1.317490 7 1 0 1.301946 2.125189 -0.198237 8 1 0 1.804410 -0.000944 -1.279657 9 1 0 -1.301818 -2.125157 0.198480 10 6 0 -0.977779 -1.205620 -0.256790 11 1 0 -0.823695 -1.277470 -1.317505 12 6 0 -1.412446 0.000734 0.277794 13 6 0 -0.976345 1.206631 -0.256796 14 1 0 -1.804216 0.000911 1.279764 15 1 0 -0.822123 1.278079 -1.317501 16 1 0 -1.299733 2.126550 0.198136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908354 4.0336788 2.4717427 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 231.7604543538 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: jban_chair_ts_guess_optfreq.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) = -231.619322456 A.U. after 1 cycles Convg = 0.1334D-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= 6.21D-16 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. 31 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 322 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 -1.10054 -1.03225 -0.95521 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20678 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34108 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88002 0.88845 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48865 1.61260 1.62740 1.67679 Alpha virt. eigenvalues -- 1.77715 1.95839 2.00061 2.28232 2.30817 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373112 0.397092 0.387639 0.438551 -0.112882 0.000555 2 H 0.397092 0.474386 -0.024082 -0.049723 0.000554 0.001856 3 H 0.387639 -0.024082 0.471765 -0.044481 0.003386 -0.000042 4 C 0.438551 -0.049723 -0.044481 5.303784 0.438360 -0.049754 5 C -0.112882 0.000554 0.003386 0.438360 5.373141 0.397084 6 H 0.000555 0.001856 -0.000042 -0.049754 0.397084 0.474427 7 H 0.003385 -0.000042 -0.000062 -0.044463 0.387642 -0.024077 8 H -0.042368 0.002273 -0.002378 0.407686 -0.042361 0.002274 9 H -0.010543 -0.000563 -0.000293 0.001083 0.000187 -0.000011 10 C 0.093195 -0.020993 -0.010544 -0.055792 -0.018446 0.000461 11 H -0.020985 0.000958 -0.000563 -0.006386 0.000460 -0.000005 12 C -0.055805 -0.006392 0.001083 -0.052655 -0.055825 -0.006389 13 C -0.018450 0.000460 0.000187 -0.055829 0.093442 -0.021008 14 H 0.000217 0.000397 -0.000016 0.000010 0.000215 0.000398 15 H 0.000461 -0.000005 -0.000011 -0.006388 -0.021011 0.000959 16 H 0.000187 -0.000011 0.000000 0.001083 -0.010554 -0.000562 7 8 9 10 11 12 1 C 0.003385 -0.042368 -0.010543 0.093195 -0.020985 -0.055805 2 H -0.000042 0.002273 -0.000563 -0.020993 0.000958 -0.006392 3 H -0.000062 -0.002378 -0.000293 -0.010544 -0.000563 0.001083 4 C -0.044463 0.407686 0.001083 -0.055792 -0.006386 -0.052655 5 C 0.387642 -0.042361 0.000187 -0.018446 0.000460 -0.055825 6 H -0.024077 0.002274 -0.000011 0.000461 -0.000005 -0.006389 7 H 0.471750 -0.002377 0.000000 0.000187 -0.000011 0.001083 8 H -0.002377 0.468700 -0.000016 0.000217 0.000397 0.000010 9 H 0.000000 -0.000016 0.471757 0.387639 -0.024080 -0.044475 10 C 0.000187 0.000217 0.387639 5.373125 0.397091 0.438539 11 H -0.000011 0.000397 -0.024080 0.397091 0.474382 -0.049733 12 C 0.001083 0.000010 -0.044475 0.438539 -0.049733 5.303784 13 C -0.010554 0.000215 0.003386 -0.112886 0.000553 0.438374 14 H -0.000016 0.000004 -0.002377 -0.042368 0.002274 0.407683 15 H -0.000562 0.000398 -0.000042 0.000554 0.001856 -0.049748 16 H -0.000292 -0.000016 -0.000062 0.003385 -0.000042 -0.044460 13 14 15 16 1 C -0.018450 0.000217 0.000461 0.000187 2 H 0.000460 0.000397 -0.000005 -0.000011 3 H 0.000187 -0.000016 -0.000011 0.000000 4 C -0.055829 0.000010 -0.006388 0.001083 5 C 0.093442 0.000215 -0.021011 -0.010554 6 H -0.021008 0.000398 0.000959 -0.000562 7 H -0.010554 -0.000016 -0.000562 -0.000292 8 H 0.000215 0.000004 0.000398 -0.000016 9 H 0.003386 -0.002377 -0.000042 -0.000062 10 C -0.112886 -0.042368 0.000554 0.003385 11 H 0.000553 0.002274 0.001856 -0.000042 12 C 0.438374 0.407683 -0.049748 -0.044460 13 C 5.373131 -0.042357 0.397083 0.387642 14 H -0.042357 0.468695 0.002274 -0.002376 15 H 0.397083 0.002274 0.474425 -0.024079 16 H 0.387642 -0.002376 -0.024079 0.471746 Mulliken atomic charges: 1 1 C -0.433360 2 H 0.223834 3 H 0.218411 4 C -0.225085 5 C -0.433392 6 H 0.223834 7 H 0.218409 8 H 0.207341 9 H 0.218410 10 C -0.433362 11 H 0.223835 12 C -0.225075 13 C -0.433389 14 H 0.207344 15 H 0.223834 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008885 2 H 0.000000 3 H 0.000000 4 C -0.017744 5 C 0.008851 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 H 0.000000 12 C -0.017731 13 C 0.008856 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084196 2 H -0.009715 3 H 0.018041 4 C -0.212474 5 C 0.084244 6 H -0.009752 7 H 0.018004 8 H 0.027461 9 H 0.018046 10 C 0.084198 11 H -0.009715 12 C -0.212468 13 C 0.084190 14 H 0.027473 15 H -0.009744 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092522 2 H 0.000000 3 H 0.000000 4 C -0.185012 5 C 0.092495 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092529 11 H 0.000000 12 C -0.184996 13 C 0.092462 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3744 YY= -35.6419 ZZ= -36.8765 XY= 0.0049 XZ= -2.0247 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3224 ZZ= 2.0878 XY= 0.0049 XZ= -2.0247 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0014 ZZZ= 0.0003 XYY= -0.0007 XXY= 0.0034 XXZ= -0.0008 XZZ= -0.0001 YZZ= -0.0023 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6380 YYYY= -308.1931 ZZZZ= -86.5031 XXXY= 0.0331 XXXZ= -13.2359 YYYX= 0.0107 YYYZ= 0.0055 ZZZX= -2.6542 ZZZY= 0.0012 XXYY= -111.4768 XXZZ= -73.4614 YYZZ= -68.8276 XXYZ= 0.0031 YYXZ= -4.0227 ZZXY= 0.0017 N-N= 2.317604543538D+02 E-N=-1.001861661014D+03 KE= 2.312265803263D+02 Exact polarizability: 64.160 0.005 70.940 -5.802 0.003 49.766 Approx polarizability: 63.865 0.004 69.190 -7.399 0.004 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.9178 -0.0007 -0.0005 -0.0002 1.6110 2.1143 Low frequencies --- 3.5935 209.6054 395.9975 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0452540 2.5576993 0.4527394 Diagonal vibrational hyperpolarizability: 0.0005599 0.0256931 -0.0010050 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 -- -817.9178 209.6054 395.9975 Red. masses -- 9.8874 2.2191 6.7654 Frc consts -- 3.8972 0.0574 0.6251 IR Inten -- 5.8572 1.5769 0.0000 Raman Activ -- 0.0002 0.0000 16.9214 Depolar (P) -- 0.2985 0.7274 0.3840 Depolar (U) -- 0.4597 0.8422 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 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 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -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 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2025 422.0781 497.1585 Red. masses -- 4.3759 1.9979 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0003 6.3531 0.0000 Raman Activ -- 17.2189 0.0005 3.8827 Depolar (P) -- 0.7500 0.7466 0.5424 Depolar (U) -- 0.8571 0.8549 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 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 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 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 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1284 574.8077 876.2156 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2931 0.0000 171.7866 Raman Activ -- 0.0000 36.2138 0.0015 Depolar (P) -- 0.5082 0.7495 0.7261 Depolar (U) -- 0.6740 0.8568 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 6 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 8 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.01 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 0.32 0.00 0.18 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6844 905.2699 909.6581 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0264 30.2157 0.0001 Raman Activ -- 9.7443 0.0000 0.7408 Depolar (P) -- 0.7222 0.7095 0.7500 Depolar (U) -- 0.8387 0.8301 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 3 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 6 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 7 1 -0.30 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 9 1 0.31 0.02 0.16 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 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 14 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1634 1087.1591 1097.1003 Red. masses -- 1.2972 1.9466 1.2730 Frc consts -- 0.7939 1.3556 0.9028 IR Inten -- 3.4784 0.0000 38.3833 Raman Activ -- 0.0000 36.4077 0.0000 Depolar (P) -- 0.1699 0.1282 0.2443 Depolar (U) -- 0.2904 0.2273 0.3927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 7 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 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 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 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 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4148 1135.3462 1137.3152 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2859 2.7785 Raman Activ -- 3.5607 0.0000 0.0000 Depolar (P) -- 0.7500 0.6052 0.4767 Depolar (U) -- 0.8571 0.7541 0.6456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 6 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 7 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -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 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 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 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9506 1221.9837 1247.3810 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9855 12.6139 7.7144 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 3 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 4 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 6 0.03 0.06 0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 6 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 7 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 8 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 0.01 0.00 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 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 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 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1667 1367.7799 1391.5713 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6087 2.1360 IR Inten -- 6.1961 2.9387 0.0000 Raman Activ -- 0.0000 0.0000 23.8944 Depolar (P) -- 0.7428 0.7370 0.2107 Depolar (U) -- 0.8525 0.8486 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 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 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8028 1414.4305 1575.1786 Red. masses -- 1.3655 1.9622 1.4009 Frc consts -- 1.6036 2.3129 2.0480 IR Inten -- 0.0000 1.1721 4.9099 Raman Activ -- 26.1147 0.0008 0.0000 Depolar (P) -- 0.7500 0.7492 0.2661 Depolar (U) -- 0.8571 0.8566 0.4204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 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 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 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 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9495 1677.7207 1679.4868 Red. masses -- 1.2444 1.4319 1.2231 Frc consts -- 1.8909 2.3747 2.0327 IR Inten -- 0.0000 0.1983 11.5397 Raman Activ -- 18.3264 0.0017 0.0002 Depolar (P) -- 0.7500 0.7487 0.7466 Depolar (U) -- 0.8571 0.8563 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 2 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 3 1 0.07 0.19 -0.29 -0.01 0.08 -0.28 -0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 6 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 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 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 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 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7284 1731.9674 3299.1079 Red. masses -- 1.2185 2.5155 1.0604 Frc consts -- 2.0281 4.4459 6.7999 IR Inten -- 0.0002 0.0000 18.6001 Raman Activ -- 18.7464 3.3298 1.0193 Depolar (P) -- 0.7470 0.7500 0.7471 Depolar (U) -- 0.8552 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 2 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.12 -0.36 -0.19 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 6 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.21 7 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.09 0.27 -0.14 8 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.12 0.37 -0.19 10 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 11 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 14 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.21 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.09 -0.27 -0.14 34 35 36 A A A Frequencies -- 3299.5982 3303.9392 3305.9565 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8386 6.8070 IR Inten -- 0.3979 0.0405 42.1390 Raman Activ -- 47.7445 149.9104 0.1296 Depolar (P) -- 0.7500 0.2658 0.3600 Depolar (U) -- 0.8571 0.4199 0.5294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.05 -0.01 0.28 -0.04 -0.01 0.24 0.05 0.01 -0.33 3 1 0.09 -0.27 -0.14 0.11 -0.30 -0.16 -0.11 0.30 0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.06 -0.01 -0.35 -0.04 0.01 0.22 -0.06 0.02 0.34 7 1 -0.12 -0.36 0.19 0.10 0.29 -0.15 0.11 0.32 -0.17 8 1 0.02 0.00 -0.04 -0.14 0.00 0.36 -0.01 0.00 0.01 9 1 0.09 0.27 -0.14 -0.11 -0.30 0.16 0.11 0.30 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.05 0.01 0.28 0.04 -0.01 -0.24 -0.05 0.01 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.02 0.00 -0.04 0.14 0.00 -0.35 0.00 0.00 -0.01 15 1 0.06 0.02 -0.36 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.12 0.37 0.19 -0.10 0.28 0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.9305 3319.4926 3372.3858 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0512 7.0358 7.4688 IR Inten -- 26.5196 0.0067 6.2191 Raman Activ -- 0.0856 319.1610 0.0298 Depolar (P) -- 0.1131 0.1423 0.6161 Depolar (U) -- 0.2031 0.2491 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.04 -0.01 0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 3 1 0.02 -0.07 -0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 -0.02 0.00 0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.04 0.01 0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.35 7 1 0.02 0.08 -0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 8 1 0.23 0.00 -0.59 -0.21 0.00 0.51 0.00 0.00 0.00 9 1 0.02 0.07 -0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 10 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 -0.04 0.01 0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 12 6 -0.02 0.00 0.05 -0.02 0.00 0.05 0.00 0.00 0.00 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 -0.57 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.04 -0.01 0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 16 1 0.02 -0.07 -0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0297 3378.3744 3382.9072 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4883 7.4989 IR Inten -- 0.0016 0.0158 43.3192 Raman Activ -- 124.6076 93.1854 0.0344 Depolar (P) -- 0.6441 0.7495 0.7392 Depolar (U) -- 0.7835 0.8568 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 0.06 0.03 -0.36 3 1 -0.10 0.30 0.14 -0.09 0.27 0.13 0.09 -0.26 -0.13 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.03 0.33 0.06 -0.03 -0.39 0.06 -0.03 -0.37 7 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 0.09 0.28 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 9 1 0.09 0.26 -0.13 -0.10 -0.30 0.14 0.09 0.26 -0.13 10 6 -0.01 -0.02 0.04 0.01 0.02 -0.05 -0.01 -0.02 0.04 11 1 0.05 -0.03 -0.32 -0.06 0.03 0.40 0.06 -0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.01 0.00 0.01 0.06 0.00 -0.16 15 1 0.06 0.03 -0.38 0.05 0.02 -0.34 0.06 0.03 -0.37 16 1 0.10 -0.30 -0.15 0.09 -0.25 -0.12 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.11826 447.41817 730.14931 X 0.99990 0.00033 -0.01381 Y -0.00033 1.00000 0.00001 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59084 4.03368 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.9 (Joules/Mol) 95.77148 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.58 569.75 603.14 607.28 715.30 (Kelvin) 759.86 827.02 1260.68 1261.35 1302.48 1308.79 1466.35 1564.18 1578.48 1593.32 1633.51 1636.34 1676.10 1758.16 1794.70 1823.17 1967.93 2002.16 2031.27 2035.05 2266.33 2310.60 2413.86 2416.40 2418.19 2491.91 4746.67 4747.38 4753.63 4756.53 4772.32 4776.00 4852.11 4860.23 4860.72 4867.24 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 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 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814220D-57 -57.089258 -131.452874 Total V=0 0.129313D+14 13.111643 30.190675 Vib (Bot) 0.217157D-69 -69.663226 -160.405506 Vib (Bot) 1 0.947722D+00 -0.023319 -0.053694 Vib (Bot) 2 0.451409D+00 -0.345429 -0.795381 Vib (Bot) 3 0.419121D+00 -0.377661 -0.869597 Vib (Bot) 4 0.415350D+00 -0.381586 -0.878633 Vib (Bot) 5 0.331418D+00 -0.479624 -1.104376 Vib (Bot) 6 0.303350D+00 -0.518056 -1.192869 Vib (Bot) 7 0.266478D+00 -0.574338 -1.322462 Vib (V=0) 0.344886D+01 0.537676 1.238044 Vib (V=0) 1 0.157153D+01 0.196323 0.452050 Vib (V=0) 2 0.117362D+01 0.069529 0.160097 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115001D+01 0.060702 0.139772 Vib (V=0) 5 0.109986D+01 0.041339 0.095187 Vib (V=0) 6 0.108483D+01 0.035360 0.081419 Vib (V=0) 7 0.106658D+01 0.027993 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108171 11.761998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023572 0.000031591 -0.000021671 2 1 -0.000009820 -0.000012162 -0.000017545 3 1 -0.000014109 0.000007740 -0.000000115 4 6 0.000024793 0.000015559 0.000011623 5 6 -0.000008334 -0.000026311 0.000011174 6 1 -0.000013431 -0.000007320 0.000011013 7 1 0.000009895 -0.000006271 -0.000008837 8 1 -0.000001709 -0.000010857 0.000001537 9 1 -0.000023910 -0.000002882 -0.000005642 10 6 0.000004146 -0.000030510 0.000029305 11 1 -0.000006791 0.000015782 0.000008932 12 6 0.000035879 -0.000014891 -0.000020603 13 6 -0.000023793 0.000030661 -0.000008443 14 1 -0.000007532 0.000002073 0.000004256 15 1 -0.000004375 -0.000004601 -0.000006841 16 1 0.000015520 0.000012401 0.000011857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035879 RMS 0.000016081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027744 RMS 0.000010519 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 --- -0.04554 0.00722 0.00848 0.01102 0.01368 Eigenvalues --- 0.01673 0.01737 0.02592 0.02773 0.03168 Eigenvalues --- 0.03198 0.03321 0.03373 0.03646 0.04102 Eigenvalues --- 0.04838 0.07620 0.08877 0.09898 0.11522 Eigenvalues --- 0.12440 0.12515 0.12817 0.13571 0.13920 Eigenvalues --- 0.15987 0.18280 0.19262 0.30587 0.31948 Eigenvalues --- 0.33369 0.35593 0.35830 0.36308 0.36662 Eigenvalues --- 0.37497 0.39194 0.39704 0.40123 0.47058 Eigenvalues --- 0.49496 0.513171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01145 -0.01434 -0.13781 0.18997 0.37278 R6 R7 R8 R9 R10 1 0.08839 0.11573 0.10391 0.11432 -0.08841 R11 R12 R13 R14 R15 1 0.18978 0.13885 0.00453 0.11722 0.00675 R16 R17 R18 R19 R20 1 -0.11360 0.08146 0.01185 0.01397 -0.11145 R21 R22 R23 R24 R25 1 -0.37218 -0.09071 -0.11661 -0.18572 0.07931 R26 R27 R28 R29 R30 1 -0.12014 -0.18196 -0.07776 -0.01510 -0.01262 R31 R32 R33 R34 R35 1 -0.13963 0.13881 -0.00083 0.01150 0.01419 A1 A2 A3 A4 A5 1 0.01472 0.07302 0.05942 -0.00453 0.01688 A6 A7 A8 A9 A10 1 -0.00662 -0.07481 -0.05787 -0.01585 0.02264 A11 A12 A13 A14 A15 1 0.06500 0.06747 -0.00153 0.00225 -0.00038 A16 A17 A18 D1 D2 1 -0.07488 -0.05858 -0.01555 0.12193 0.10515 D3 D4 D5 D6 D7 1 -0.15272 -0.16951 0.11435 -0.16283 0.13579 D8 D9 D10 D11 D12 1 -0.14138 -0.15403 -0.15504 0.13775 0.13674 D13 D14 D15 D16 1 0.12095 -0.15707 0.12249 -0.15553 Angle between quadratic step and forces= 68.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018435 RMS(Int)= 0.00000003 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 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R2 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R3 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R4 4.64338 0.00001 0.00000 -0.00007 -0.00007 4.64331 R5 3.81837 0.00001 0.00000 -0.00031 -0.00031 3.81806 R6 4.52112 -0.00001 0.00000 -0.00042 -0.00042 4.52070 R7 5.05833 0.00001 0.00000 0.00001 0.00001 5.05834 R8 6.04618 0.00001 0.00000 0.00002 0.00002 6.04620 R9 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R10 5.24748 0.00000 0.00000 0.00005 0.00005 5.24753 R11 4.64328 0.00001 0.00000 0.00003 0.00003 4.64331 R12 2.62540 0.00002 0.00000 -0.00006 -0.00006 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 5.05852 0.00000 0.00000 -0.00018 -0.00018 5.05834 R15 5.44058 -0.00001 0.00000 -0.00003 -0.00003 5.44054 R16 5.05819 0.00000 0.00000 0.00016 0.00016 5.05834 R17 5.24714 0.00001 0.00000 0.00039 0.00039 5.24753 R18 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R20 5.05822 0.00000 0.00000 0.00013 0.00013 5.05834 R21 3.81787 -0.00001 0.00000 0.00019 0.00019 3.81806 R22 6.04609 -0.00001 0.00000 0.00011 0.00011 6.04620 R23 4.52062 -0.00001 0.00000 0.00008 0.00008 4.52070 R24 4.64343 -0.00001 0.00000 -0.00012 -0.00012 4.64331 R25 5.24730 0.00001 0.00000 0.00023 0.00023 5.24753 R26 4.52078 -0.00001 0.00000 -0.00008 -0.00008 4.52070 R27 4.64342 -0.00001 0.00000 -0.00011 -0.00011 4.64331 R28 6.04626 -0.00001 0.00000 -0.00006 -0.00006 6.04620 R29 2.03338 -0.00003 0.00000 -0.00005 -0.00005 2.03333 R30 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R31 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 R32 2.62540 0.00001 0.00000 -0.00006 -0.00006 2.62534 R33 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R34 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R35 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A2 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A3 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A4 2.10304 0.00001 0.00000 0.00010 0.00010 2.10314 A5 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A6 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A7 2.07452 0.00002 0.00000 0.00022 0.00022 2.07474 A8 2.07719 -0.00002 0.00000 -0.00011 -0.00011 2.07707 A9 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A10 1.98648 0.00001 0.00000 0.00004 0.00004 1.98651 A11 2.07720 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A12 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A13 2.10301 0.00001 0.00000 0.00014 0.00014 2.10314 A14 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A15 2.06296 -0.00001 0.00000 -0.00013 -0.00013 2.06283 A16 2.07458 0.00001 0.00000 0.00017 0.00017 2.07474 A17 2.07721 -0.00002 0.00000 -0.00014 -0.00014 2.07707 A18 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 D1 -0.62499 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D2 2.87088 0.00000 0.00000 0.00016 0.00016 2.87103 D3 3.10250 0.00000 0.00000 0.00018 0.00018 3.10268 D4 0.31518 0.00000 0.00000 0.00038 0.00038 0.31556 D5 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D6 -3.10303 0.00001 0.00000 0.00035 0.00035 -3.10268 D7 -2.87086 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D8 -0.31572 0.00000 0.00000 0.00016 0.00016 -0.31556 D9 3.10261 -0.00001 0.00000 0.00007 0.00007 3.10268 D10 0.31533 0.00000 0.00000 0.00024 0.00024 0.31556 D11 -0.62491 0.00000 0.00000 -0.00012 -0.00012 -0.62503 D12 2.87099 0.00000 0.00000 0.00004 0.00004 2.87103 D13 0.62478 0.00001 0.00000 0.00025 0.00025 0.62503 D14 -3.10320 0.00001 0.00000 0.00052 0.00052 -3.10268 D15 -2.87114 0.00000 0.00000 0.00010 0.00010 -2.87103 D16 -0.31593 0.00000 0.00000 0.00037 0.00037 -0.31556 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.179796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,14) 3.1995 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3924 -DE/DX = 0.0 ! ! R10 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R11 R(3,10) 2.4571 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0758 -DE/DX = 0.0 ! ! R14 R(4,10) 2.6769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7767 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,14) 3.1995 -DE/DX = 0.0 ! ! R23 R(5,15) 2.3922 -DE/DX = 0.0 ! ! R24 R(5,16) 2.4572 -DE/DX = 0.0 ! ! R25 R(6,12) 2.7768 -DE/DX = 0.0 ! ! R26 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R28 R(8,13) 3.1995 -DE/DX = 0.0 ! ! R29 R(9,10) 1.076 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R31 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R32 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R33 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R34 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R35 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8158 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0113 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4953 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1945 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1973 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.8614 -DE/DX = 0.0 ! ! A8 A(4,5,7) 119.014 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8153 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8167 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0148 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8755 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.4933 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.1941 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.199 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8644 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0155 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8132 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -35.8091 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 164.4892 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 177.7602 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 18.0585 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 35.811 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -177.7906 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) -164.4879 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) -18.0895 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.7666 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.067 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8047 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.4957 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.7974 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.8003 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.5039 -DE/DX = 0.0 ! ! 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 16:56:40 2009.