Entering Link 1 = C:\G03W\l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Feb-2009 ****************************************** %chk=chair_ts_reopt_freq %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS Reopt Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 C 3 B8 1 A7 6 D6 0 H 9 B9 3 A8 1 D7 0 C 9 B10 3 A9 1 D8 0 C 9 B11 3 A10 1 D9 0 H 11 B12 9 A11 3 D10 0 H 11 B13 9 A12 3 D11 0 H 12 B14 9 A13 3 D12 0 H 12 B15 9 A14 3 D13 0 Variables: B1 1.07599 B2 1.40248 B3 1.07431 B4 1.07366 B5 1.35945 B6 1.0736 B7 1.0717 B8 2.80565 B9 1.07599 B10 1.40248 B11 1.35945 B12 1.07431 B13 1.07366 B14 1.07361 B15 1.0717 A1 117.64939 A2 119.3725 A3 118.94633 A4 122.39817 A5 120.95713 A6 120.8015 A7 82.68629 A8 108.4452 A9 50.56731 A10 99.40612 A11 119.3725 A12 118.94635 A13 120.95707 A14 120.80163 D1 16.10214 D2 165.44725 D3 -28.47863 D4 -176.41632 D5 22.46138 D6 50.23589 D7 -123.49345 D8 125.46297 D9 0.92668 D10 107.91477 D11 -102.74017 D12 -127.51771 D13 71.3599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4025 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3595 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8057 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.8498 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.8474 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0737 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.8057 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.6158 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.5488 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.6158 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.5488 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0736 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0717 calculate D2E/DX2 analytically ! ! R17 R(6,9) 2.8498 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.3222 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.6864 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.5574 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.6864 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.8474 calculate D2E/DX2 analytically ! ! R23 R(8,12) 2.5574 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.4025 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3595 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.0737 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0736 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.0717 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6494 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.5091 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.3982 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3725 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9463 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.7478 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.9571 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 120.8015 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.6941 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.6494 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.5091 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 122.3981 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 119.3725 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 118.9464 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 114.7477 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 120.9571 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 120.8016 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 115.6941 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 16.1021 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 165.4473 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.8237 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -28.4786 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -10.4564 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -171.5787 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -176.4163 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 22.4614 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 16.1022 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 165.4473 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -177.8236 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -28.4786 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -10.4564 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -171.5787 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -176.4163 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 22.4613 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 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 1.075993 3 6 0 1.242322 0.000000 -0.650834 4 1 0 2.126495 -0.259658 -0.098601 5 1 0 1.280611 -0.236077 -1.697516 6 6 0 -1.162230 0.276249 -0.648865 7 1 0 -2.093432 0.325839 -0.116859 8 1 0 -1.239720 0.156099 -1.710982 9 6 0 0.363111 2.504623 -1.559431 10 1 0 0.381286 2.502084 -2.635266 11 6 0 1.546756 2.165922 -0.887705 12 6 0 -0.841126 2.558770 -0.930942 13 1 0 2.477435 2.172200 -1.424311 14 1 0 1.630551 2.384955 0.160027 15 1 0 -1.741183 2.764849 -1.478717 16 1 0 -0.900678 2.698053 0.129995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.402479 2.127274 0.000000 4 H 2.144557 2.443169 1.074312 0.000000 5 H 2.139452 3.063992 1.073657 1.809034 0.000000 6 C 1.359455 2.098148 2.420369 3.377232 2.707327 7 H 2.121859 2.431363 3.393899 4.260390 3.768075 8 H 2.118662 3.054259 2.703481 3.755533 2.550696 9 C 2.972677 3.653826 2.805654 3.589540 2.893494 10 H 3.653824 4.492131 3.307533 4.136139 3.030789 11 C 2.805654 3.307534 2.200002 2.615764 2.548769 12 C 2.849816 3.358956 3.311573 4.176494 3.591736 13 H 3.589540 4.136140 2.615765 2.791881 2.703114 14 H 2.893495 3.030792 2.548770 2.703114 3.231521 15 H 3.586462 4.147607 4.151033 5.100127 4.264348 16 H 2.847387 2.997603 3.532935 4.238406 4.087411 6 7 8 9 10 6 C 0.000000 7 H 1.073604 0.000000 8 H 1.071696 1.816277 0.000000 9 C 2.849815 3.586462 2.847384 0.000000 10 H 3.358954 4.147606 2.997600 1.075992 0.000000 11 C 3.311573 4.151033 3.532934 1.402480 2.127274 12 C 2.322192 2.686443 2.557375 1.359455 2.098148 13 H 4.176495 5.100128 4.238405 2.144558 2.443169 14 H 3.591737 4.264349 4.087410 2.139453 3.063992 15 H 2.686442 2.815582 2.666643 2.121859 2.431363 16 H 2.557376 2.666646 3.156846 2.118663 3.054260 11 12 13 14 15 11 C 0.000000 12 C 2.420368 0.000000 13 H 1.074313 3.377233 0.000000 14 H 1.073657 2.707325 1.809034 0.000000 15 H 3.393899 1.073605 4.260391 3.768075 0.000000 16 H 2.703481 1.071696 3.755534 2.550696 1.816277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453155 -0.010159 -0.312318 2 1 0 -1.812529 -0.000983 -1.326481 3 6 0 -1.070361 1.214634 0.253632 4 1 0 -1.379365 2.130894 -0.214482 5 1 0 -0.935967 1.276270 1.317060 6 6 0 -1.133420 -1.204913 0.251996 7 1 0 -1.388825 -2.129456 -0.230305 8 1 0 -0.901113 -1.274100 1.295921 9 6 0 1.453155 -0.010159 0.312319 10 1 0 1.812527 -0.000983 1.326482 11 6 0 1.070361 1.214634 -0.253632 12 6 0 1.133421 -1.204912 -0.251997 13 1 0 1.379365 2.130895 0.214482 14 1 0 0.935968 1.276270 -1.317060 15 1 0 1.388825 -2.129456 0.230305 16 1 0 0.901115 -1.274100 -1.295922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478366 3.5392781 2.2778121 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2459497328 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.500904119 A.U. after 14 cycles Convg = 0.7458D-08 -V/T = 2.0049 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. 6 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. Isotropic polarizability for W= 0.000000 67.94 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 -- -10.18011 -10.18011 -10.17230 -10.17227 -10.16636 Alpha occ. eigenvalues -- -10.16636 -0.80370 -0.76727 -0.68798 -0.64570 Alpha occ. eigenvalues -- -0.55351 -0.54795 -0.47635 -0.46379 -0.43478 Alpha occ. eigenvalues -- -0.41673 -0.37623 -0.36444 -0.35513 -0.35203 Alpha occ. eigenvalues -- -0.34039 -0.22353 -0.22069 Alpha virt. eigenvalues -- 0.00254 0.02670 0.10971 0.11415 0.12404 Alpha virt. eigenvalues -- 0.13715 0.15070 0.15780 0.19225 0.19410 Alpha virt. eigenvalues -- 0.20423 0.20581 0.22768 0.31847 0.32283 Alpha virt. eigenvalues -- 0.37523 0.37671 0.51954 0.52639 0.53198 Alpha virt. eigenvalues -- 0.54642 0.57958 0.58982 0.61596 0.67541 Alpha virt. eigenvalues -- 0.67945 0.68619 0.69142 0.70237 0.74023 Alpha virt. eigenvalues -- 0.80012 0.84415 0.85635 0.87879 0.88264 Alpha virt. eigenvalues -- 0.89756 0.92546 0.95972 0.97671 0.99282 Alpha virt. eigenvalues -- 1.00265 1.01353 1.10056 1.12551 1.18697 Alpha virt. eigenvalues -- 1.22383 1.26033 1.27473 1.40048 1.48501 Alpha virt. eigenvalues -- 1.79680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801452 0.379287 0.510602 -0.028157 -0.040502 0.572776 2 H 0.379287 0.617534 -0.051441 -0.006833 0.005517 -0.051501 3 C 0.510602 -0.051441 5.063151 0.361818 0.378329 -0.052791 4 H -0.028157 -0.006833 0.361818 0.593437 -0.042886 0.005531 5 H -0.040502 0.005517 0.378329 -0.042886 0.587086 -0.008965 6 C 0.572776 -0.051501 -0.052791 0.005531 -0.008965 5.048428 7 H -0.028228 -0.007610 0.005605 -0.000243 0.000009 0.364098 8 H -0.040568 0.005833 -0.009708 0.000049 0.005243 0.380986 9 C -0.033268 -0.000197 -0.025673 0.001064 -0.003585 -0.021866 10 H -0.000197 0.000021 -0.000494 -0.000024 0.001036 -0.000839 11 C -0.025673 -0.000494 0.147860 -0.007921 -0.011792 -0.019361 12 C -0.021866 -0.000839 -0.019361 0.000391 -0.000198 0.084868 13 H 0.001064 -0.000024 -0.007921 -0.000145 -0.001142 0.000391 14 H -0.003585 0.001036 -0.011792 -0.001142 0.001257 -0.000198 15 H 0.000781 -0.000016 0.000315 -0.000001 -0.000017 -0.003361 16 H -0.003601 0.001003 -0.000228 -0.000024 0.000062 -0.008567 7 8 9 10 11 12 1 C -0.028228 -0.040568 -0.033268 -0.000197 -0.025673 -0.021866 2 H -0.007610 0.005833 -0.000197 0.000021 -0.000494 -0.000839 3 C 0.005605 -0.009708 -0.025673 -0.000494 0.147860 -0.019361 4 H -0.000243 0.000049 0.001064 -0.000024 -0.007921 0.000391 5 H 0.000009 0.005243 -0.003585 0.001036 -0.011792 -0.000198 6 C 0.364098 0.380986 -0.021866 -0.000839 -0.019361 0.084868 7 H 0.589158 -0.043218 0.000781 -0.000016 0.000315 -0.003361 8 H -0.043218 0.583003 -0.003601 0.001003 -0.000228 -0.008567 9 C 0.000781 -0.003601 4.801452 0.379287 0.510602 0.572776 10 H -0.000016 0.001003 0.379287 0.617534 -0.051441 -0.051501 11 C 0.000315 -0.000228 0.510602 -0.051441 5.063152 -0.052791 12 C -0.003361 -0.008567 0.572776 -0.051501 -0.052791 5.048428 13 H -0.000001 -0.000024 -0.028157 -0.006833 0.361818 0.005531 14 H -0.000017 0.000062 -0.040502 0.005517 0.378329 -0.008965 15 H -0.000242 -0.001071 -0.028228 -0.007610 0.005605 0.364098 16 H -0.001071 0.000989 -0.040568 0.005833 -0.009708 0.380986 13 14 15 16 1 C 0.001064 -0.003585 0.000781 -0.003601 2 H -0.000024 0.001036 -0.000016 0.001003 3 C -0.007921 -0.011792 0.000315 -0.000228 4 H -0.000145 -0.001142 -0.000001 -0.000024 5 H -0.001142 0.001257 -0.000017 0.000062 6 C 0.000391 -0.000198 -0.003361 -0.008567 7 H -0.000001 -0.000017 -0.000242 -0.001071 8 H -0.000024 0.000062 -0.001071 0.000989 9 C -0.028157 -0.040502 -0.028228 -0.040568 10 H -0.006833 0.005517 -0.007610 0.005833 11 C 0.361818 0.378329 0.005605 -0.009708 12 C 0.005531 -0.008965 0.364098 0.380986 13 H 0.593437 -0.042886 -0.000243 0.000049 14 H -0.042886 0.587086 0.000009 0.005243 15 H -0.000243 0.000009 0.589158 -0.043218 16 H 0.000049 0.005243 -0.043218 0.583002 Mulliken atomic charges: 1 1 C -0.040317 2 H 0.108723 3 C -0.288270 4 H 0.125087 5 H 0.130549 6 C -0.289629 7 H 0.124040 8 H 0.129818 9 C -0.040317 10 H 0.108723 11 C -0.288270 12 C -0.289629 13 H 0.125087 14 H 0.130549 15 H 0.124040 16 H 0.129818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068405 2 H 0.000000 3 C -0.032635 4 H 0.000000 5 H 0.000000 6 C -0.035771 7 H 0.000000 8 H 0.000000 9 C 0.068406 10 H 0.000000 11 C -0.032635 12 C -0.035771 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.113260 2 H 0.008370 3 C 0.075030 4 H -0.005443 5 H -0.013960 6 C 0.036899 7 H 0.014880 8 H -0.002516 9 C -0.113261 10 H 0.008370 11 C 0.075031 12 C 0.036899 13 H -0.005443 14 H -0.013960 15 H 0.014880 16 H -0.002516 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.104890 2 H 0.000000 3 C 0.055627 4 H 0.000000 5 H 0.000000 6 C 0.049263 7 H 0.000000 8 H 0.000000 9 C -0.104891 10 H 0.000000 11 C 0.055628 12 C 0.049263 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 602.8406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0447 Z= 0.0000 Tot= 0.0447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9082 YY= -35.6949 ZZ= -36.0766 XY= 0.0000 XZ= 1.6417 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0150 YY= 2.1983 ZZ= 1.8166 XY= 0.0000 XZ= 1.6417 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4954 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.7932 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= -0.2707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8357 YYYY= -313.7629 ZZZZ= -92.2376 XXXY= 0.0000 XXXZ= 11.2234 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6734 ZZZY= 0.0000 XXYY= -118.0862 XXZZ= -80.4565 YYZZ= -69.4810 XXYZ= 0.0000 YYXZ= 3.5776 ZZXY= 0.0000 N-N= 2.262459497328D+02 E-N=-9.955975383608D+02 KE= 2.333530648900D+02 Exact polarizability: 72.532 0.000 78.435 2.985 0.000 52.842 Approx polarizability: 121.115 0.000 132.118 4.419 0.000 76.106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011669757 -0.006459878 0.003158574 2 1 0.000144669 0.000324512 0.009960411 3 6 0.002717548 0.017734806 0.002044456 4 1 0.007995695 -0.001892681 0.003973656 5 1 0.001013577 -0.000938558 -0.009283407 6 6 -0.012342117 0.003092884 -0.003127414 7 1 -0.008411845 -0.000263470 0.003679797 8 1 -0.001339642 -0.001167796 -0.009416201 9 6 0.013044974 0.003009370 -0.002944843 10 1 0.000218446 -0.000375203 -0.009957708 11 6 -0.002208836 -0.017805709 -0.002040739 12 6 -0.012769475 0.000412977 0.002910496 13 1 0.008273744 -0.000378887 -0.003833282 14 1 0.001074843 0.000646999 0.009301475 15 1 -0.007954058 0.002548376 -0.003820310 16 1 -0.001127279 0.001512258 0.009395040 ------------------------------------------------------------------- Cartesian Forces: Max 0.017805709 RMS 0.006869575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021402585 RMS 0.005966592 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01358 0.00306 0.00780 0.01021 0.01779 Eigenvalues --- 0.01809 0.01975 0.02074 0.02322 0.02423 Eigenvalues --- 0.02429 0.02582 0.02677 0.03043 0.03615 Eigenvalues --- 0.03747 0.08182 0.10672 0.10894 0.11057 Eigenvalues --- 0.11426 0.11558 0.11699 0.11813 0.14245 Eigenvalues --- 0.14302 0.16209 0.19295 0.34984 0.35199 Eigenvalues --- 0.35656 0.36376 0.36536 0.37831 0.38141 Eigenvalues --- 0.38255 0.38958 0.39603 0.40121 0.45916 Eigenvalues --- 0.53523 0.553351000.000001000.000001000.00000 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 0.00005 -0.07475 0.05325 0.17697 -0.13159 R6 R7 R8 R9 R10 1 0.03263 -0.00880 -0.00858 0.17697 0.42134 R11 R12 R13 R14 R15 1 0.27990 0.18884 0.27990 0.18884 0.00471 R16 R17 R18 R19 R20 1 0.00284 -0.13159 -0.31892 -0.24550 -0.10975 R21 R22 R23 R24 R25 1 -0.24550 0.03264 -0.10975 0.00005 -0.07475 R26 R27 R28 R29 R30 1 0.05325 -0.00880 -0.00858 0.00471 0.00284 A1 A2 A3 A4 A5 1 0.00875 -0.01176 0.00354 0.04501 0.04848 A6 A7 A8 A9 A10 1 0.02842 -0.02446 -0.02169 -0.01065 0.00875 A11 A12 A13 A14 A15 1 -0.01176 0.00354 0.04501 0.04848 0.02842 A16 A17 A18 D1 D2 1 -0.02446 -0.02169 -0.01065 -0.13538 0.12133 D3 D4 D5 D6 D7 1 -0.13445 0.12226 -0.11278 0.09350 -0.11646 D8 D9 D10 D11 D12 1 0.08982 -0.13538 0.12133 -0.13445 0.12226 D13 D14 D15 D16 1 -0.11278 0.09350 -0.11646 0.08982 RFO step: Lambda0=2.098865734D-03 Lambda=-6.36680954D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.01985903 RMS(Int)= 0.00058529 Iteration 2 RMS(Cart)= 0.00042195 RMS(Int)= 0.00041484 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00041484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00996 0.00000 0.01470 0.01470 2.04803 R2 2.65030 0.00997 0.00000 -0.00591 -0.00595 2.64435 R3 2.56900 0.02140 0.00000 0.03844 0.03844 2.60744 R4 5.30192 0.00017 0.00000 0.01441 0.01455 5.31646 R5 5.38537 0.00298 0.00000 -0.05693 -0.05711 5.32826 R6 5.38078 0.00238 0.00000 0.01034 0.01046 5.39125 R7 2.03016 0.00973 0.00000 0.01337 0.01342 2.04357 R8 2.02892 0.01092 0.00000 0.01326 0.01327 2.04219 R9 5.30192 0.00017 0.00000 0.01441 0.01455 5.31646 R10 4.15740 -0.00895 0.00000 0.02371 0.02381 4.18121 R11 4.94308 -0.00116 0.00000 0.02524 0.02516 4.96824 R12 4.81648 -0.00318 0.00000 -0.01759 -0.01761 4.79887 R13 4.94308 -0.00116 0.00000 0.02524 0.02516 4.96824 R14 4.81648 -0.00318 0.00000 -0.01759 -0.01761 4.79887 R15 2.02882 0.00910 0.00000 0.01389 0.01379 2.04261 R16 2.02521 0.00872 0.00000 0.01449 0.01446 2.03967 R17 5.38537 0.00298 0.00000 -0.05693 -0.05711 5.32826 R18 4.38831 -0.00500 0.00000 -0.15156 -0.15198 4.23633 R19 5.07664 0.00001 0.00000 -0.09749 -0.09731 4.97933 R20 4.83274 0.00094 0.00000 -0.06525 -0.06525 4.76749 R21 5.07664 0.00001 0.00000 -0.09749 -0.09731 4.97933 R22 5.38078 0.00238 0.00000 0.01034 0.01047 5.39124 R23 4.83274 0.00094 0.00000 -0.06525 -0.06525 4.76749 R24 2.03333 0.00996 0.00000 0.01470 0.01470 2.04803 R25 2.65030 0.00997 0.00000 -0.00591 -0.00595 2.64435 R26 2.56900 0.02140 0.00000 0.03844 0.03844 2.60744 R27 2.03016 0.00973 0.00000 0.01337 0.01342 2.04358 R28 2.02892 0.01092 0.00000 0.01326 0.01327 2.04219 R29 2.02882 0.00910 0.00000 0.01389 0.01379 2.04261 R30 2.02521 0.00872 0.00000 0.01449 0.01446 2.03967 A1 2.05337 -0.00093 0.00000 0.00116 0.00107 2.05444 A2 2.06837 -0.00123 0.00000 -0.00760 -0.00766 2.06072 A3 2.13625 0.00241 0.00000 0.00085 0.00068 2.13693 A4 2.08344 0.00054 0.00000 0.00703 0.00683 2.09027 A5 2.07601 -0.00048 0.00000 0.00843 0.00826 2.08427 A6 2.00273 -0.00079 0.00000 -0.00046 -0.00064 2.00209 A7 2.11110 0.00125 0.00000 -0.00816 -0.00929 2.10181 A8 2.10838 -0.00030 0.00000 -0.00786 -0.00914 2.09924 A9 2.01924 -0.00043 0.00000 -0.00999 -0.01131 2.00793 A10 2.05337 -0.00093 0.00000 0.00115 0.00107 2.05444 A11 2.06837 -0.00123 0.00000 -0.00760 -0.00766 2.06072 A12 2.13625 0.00241 0.00000 0.00085 0.00068 2.13693 A13 2.08344 0.00054 0.00000 0.00703 0.00683 2.09027 A14 2.07601 -0.00048 0.00000 0.00843 0.00826 2.08427 A15 2.00273 -0.00079 0.00000 -0.00046 -0.00064 2.00209 A16 2.11110 0.00125 0.00000 -0.00816 -0.00929 2.10181 A17 2.10839 -0.00030 0.00000 -0.00786 -0.00914 2.09925 A18 2.01924 -0.00043 0.00000 -0.00999 -0.01131 2.00793 D1 0.28104 -0.00002 0.00000 -0.01085 -0.01080 0.27023 D2 2.88760 -0.00174 0.00000 0.01955 0.01960 2.90719 D3 -3.10361 0.00097 0.00000 -0.03844 -0.03844 3.14113 D4 -0.49705 -0.00075 0.00000 -0.00804 -0.00804 -0.50509 D5 -0.18250 -0.00017 0.00000 -0.05358 -0.05319 -0.23569 D6 -2.99461 -0.00196 0.00000 0.04182 0.04152 -2.95309 D7 -3.07905 -0.00122 0.00000 -0.02694 -0.02662 -3.10566 D8 0.39203 -0.00300 0.00000 0.06846 0.06809 0.46012 D9 0.28104 -0.00002 0.00000 -0.01085 -0.01081 0.27023 D10 2.88760 -0.00174 0.00000 0.01955 0.01959 2.90719 D11 -3.10361 0.00097 0.00000 -0.03844 -0.03845 3.14113 D12 -0.49704 -0.00075 0.00000 -0.00804 -0.00805 -0.50509 D13 -0.18250 -0.00017 0.00000 -0.05358 -0.05319 -0.23569 D14 -2.99461 -0.00196 0.00000 0.04182 0.04152 -2.95309 D15 -3.07904 -0.00122 0.00000 -0.02694 -0.02662 -3.10566 D16 0.39202 -0.00300 0.00000 0.06846 0.06809 0.46012 Item Value Threshold Converged? Maximum Force 0.021403 0.000450 NO RMS Force 0.005967 0.000300 NO Maximum Displacement 0.076454 0.001800 NO RMS Displacement 0.019707 0.001200 NO Predicted change in Energy=-1.848598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004649 -0.000472 -0.000256 2 1 0 -0.002661 -0.000731 1.083490 3 6 0 1.247829 -0.006246 -0.642591 4 1 0 2.138836 -0.261267 -0.085343 5 1 0 1.298107 -0.224831 -1.699738 6 6 0 -1.166438 0.316706 -0.657365 7 1 0 -2.104820 0.343250 -0.121566 8 1 0 -1.252383 0.161168 -1.721984 9 6 0 0.367706 2.503804 -1.559094 10 1 0 0.379054 2.503499 -2.642805 11 6 0 1.553902 2.170401 -0.895840 12 6 0 -0.856397 2.521031 -0.922610 13 1 0 2.489967 2.170337 -1.437355 14 1 0 1.644257 2.369352 0.162518 15 1 0 -1.756982 2.751234 -1.474244 16 1 0 -0.914429 2.696672 0.140770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083771 0.000000 3 C 1.399330 2.131457 0.000000 4 H 2.151746 2.453581 1.081413 0.000000 5 H 2.147465 3.080353 1.080679 1.820556 0.000000 6 C 1.379796 2.117952 2.435816 3.403836 2.730162 7 H 2.140729 2.447357 3.410846 4.286650 3.793844 8 H 2.137897 3.075501 2.728402 3.789118 2.579630 9 C 2.972067 3.659661 2.813351 3.599231 2.886325 10 H 3.659660 4.505791 3.324823 4.157087 3.029491 11 C 2.813351 3.324823 2.212602 2.629081 2.539452 12 C 2.819595 3.333555 3.300501 4.172963 3.575692 13 H 3.599231 4.157088 2.629081 2.804269 2.688159 14 H 2.886326 3.029492 2.539453 2.688160 3.212102 15 H 3.584392 4.146439 4.162238 5.116796 4.270992 16 H 2.852924 2.999338 3.548912 4.257107 4.100971 6 7 8 9 10 6 C 0.000000 7 H 1.080900 0.000000 8 H 1.079349 1.822400 0.000000 9 C 2.819594 3.584392 2.852923 0.000000 10 H 3.333554 4.146438 2.999336 1.083771 0.000000 11 C 3.300501 4.162238 3.548911 1.399330 2.131457 12 C 2.241769 2.634950 2.522848 1.379796 2.117952 13 H 4.172964 5.116797 4.257107 2.151746 2.453581 14 H 3.575692 4.270992 4.100970 2.147466 3.080353 15 H 2.634949 2.783723 2.650366 2.140729 2.447357 16 H 2.522848 2.650367 3.164309 2.137898 3.075501 11 12 13 14 15 11 C 0.000000 12 C 2.435816 0.000000 13 H 1.081413 3.403836 0.000000 14 H 1.080679 2.730161 1.820556 0.000000 15 H 3.410846 1.080901 4.286650 3.793844 0.000000 16 H 2.728402 1.079349 3.789118 2.579630 1.822400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454719 -0.005758 -0.303460 2 1 0 -1.823958 -0.003719 -1.322390 3 6 0 -1.076719 1.220756 0.254126 4 1 0 -1.384976 2.143186 -0.218691 5 1 0 -0.914575 1.291758 1.320210 6 6 0 -1.091904 -1.215013 0.253232 7 1 0 -1.373872 -2.143448 -0.223054 8 1 0 -0.886625 -1.287702 1.310384 9 6 0 1.454719 -0.005757 0.303461 10 1 0 1.823957 -0.003718 1.322391 11 6 0 1.076718 1.220757 -0.254126 12 6 0 1.091905 -1.215011 -0.253232 13 1 0 1.384974 2.143187 0.218691 14 1 0 0.914574 1.291758 -1.320210 15 1 0 1.373873 -2.143447 0.223054 16 1 0 0.886627 -1.287702 -1.310384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4962146 3.5875862 2.2835702 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8598664460 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.502865168 A.U. after 14 cycles Convg = 0.1024D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006583094 -0.003885959 0.001759897 2 1 0.000076161 0.000187236 0.004453886 3 6 0.001130762 0.009387498 0.001033482 4 1 0.003485456 -0.000628845 0.001652790 5 1 0.000559056 -0.000033394 -0.004019705 6 6 -0.006234312 0.004810401 -0.002086345 7 1 -0.003777538 -0.000196611 0.001594564 8 1 -0.000599472 -0.000873068 -0.004292180 9 6 0.007424679 0.001930298 -0.001638871 10 1 0.000097172 -0.000211429 -0.004452588 11 6 -0.001465937 -0.009340637 -0.001036659 12 6 -0.007348241 -0.002914129 0.001969083 13 1 0.003551577 -0.000353683 -0.001592071 14 1 0.000478815 -0.000111508 0.004028678 15 1 -0.003551495 0.001219842 -0.001657488 16 1 -0.000409777 0.001013989 0.004283526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387498 RMS 0.003572990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010804917 RMS 0.002855144 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01489 0.00315 0.00780 0.01010 0.01779 Eigenvalues --- 0.01808 0.01974 0.02046 0.02321 0.02422 Eigenvalues --- 0.02429 0.02587 0.02676 0.03032 0.03615 Eigenvalues --- 0.03746 0.08174 0.10663 0.10872 0.11050 Eigenvalues --- 0.11421 0.11557 0.11690 0.11810 0.14242 Eigenvalues --- 0.14295 0.16205 0.19291 0.34935 0.35197 Eigenvalues --- 0.35650 0.36369 0.36525 0.37820 0.38139 Eigenvalues --- 0.38248 0.38949 0.39562 0.40069 0.45915 Eigenvalues --- 0.53178 0.553251000.000001000.000001000.00000 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 0.00071 -0.07727 0.06244 0.17038 -0.13709 R6 R7 R8 R9 R10 1 0.03614 -0.00821 -0.00796 0.17038 0.41107 R11 R12 R13 R14 R15 1 0.27096 0.17519 0.27096 0.17519 0.00609 R16 R17 R18 R19 R20 1 0.00468 -0.13709 -0.33660 -0.24499 -0.11237 R21 R22 R23 R24 R25 1 -0.24499 0.03614 -0.11237 0.00071 -0.07727 R26 R27 R28 R29 R30 1 0.06244 -0.00821 -0.00796 0.00609 0.00468 A1 A2 A3 A4 A5 1 0.01011 -0.01141 0.00145 0.04294 0.04609 A6 A7 A8 A9 A10 1 0.02466 -0.03188 -0.03208 -0.01594 0.01011 A11 A12 A13 A14 A15 1 -0.01141 0.00145 0.04294 0.04609 0.02466 A16 A17 A18 D1 D2 1 -0.03188 -0.03208 -0.01594 -0.13482 0.12259 D3 D4 D5 D6 D7 1 -0.13592 0.12150 -0.12053 0.10053 -0.12260 D8 D9 D10 D11 D12 1 0.09845 -0.13482 0.12259 -0.13592 0.12150 D13 D14 D15 D16 1 -0.12053 0.10053 -0.12260 0.09845 RFO step: Lambda0=2.307910111D-04 Lambda=-2.95483107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.01736799 RMS(Int)= 0.00036092 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00026312 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04803 0.00446 0.00000 0.00674 0.00674 2.05477 R2 2.64435 0.00421 0.00000 -0.00126 -0.00129 2.64306 R3 2.60744 0.01080 0.00000 0.02259 0.02257 2.63001 R4 5.31646 -0.00016 0.00000 -0.03577 -0.03567 5.28079 R5 5.32826 0.00132 0.00000 -0.06312 -0.06324 5.26502 R6 5.39125 0.00123 0.00000 -0.01117 -0.01105 5.38020 R7 2.04357 0.00429 0.00000 0.00654 0.00656 2.05013 R8 2.04219 0.00493 0.00000 0.00633 0.00633 2.04852 R9 5.31646 -0.00016 0.00000 -0.03577 -0.03567 5.28079 R10 4.18121 -0.00439 0.00000 -0.06094 -0.06096 4.12026 R11 4.96824 -0.00075 0.00000 -0.04502 -0.04505 4.92320 R12 4.79887 -0.00196 0.00000 -0.06445 -0.06447 4.73440 R13 4.96824 -0.00075 0.00000 -0.04502 -0.04505 4.92319 R14 4.79887 -0.00195 0.00000 -0.06445 -0.06447 4.73440 R15 2.04261 0.00429 0.00000 0.00707 0.00702 2.04962 R16 2.03967 0.00404 0.00000 0.00733 0.00731 2.04698 R17 5.32826 0.00132 0.00000 -0.06312 -0.06324 5.26502 R18 4.23633 -0.00334 0.00000 -0.13552 -0.13574 4.10059 R19 4.97933 -0.00041 0.00000 -0.08933 -0.08925 4.89008 R20 4.76749 0.00021 0.00000 -0.07014 -0.07015 4.69734 R21 4.97933 -0.00041 0.00000 -0.08933 -0.08925 4.89008 R22 5.39124 0.00123 0.00000 -0.01116 -0.01105 5.38020 R23 4.76749 0.00021 0.00000 -0.07014 -0.07015 4.69734 R24 2.04803 0.00446 0.00000 0.00674 0.00674 2.05477 R25 2.64435 0.00420 0.00000 -0.00126 -0.00129 2.64306 R26 2.60744 0.01080 0.00000 0.02259 0.02257 2.63001 R27 2.04358 0.00429 0.00000 0.00654 0.00656 2.05013 R28 2.04219 0.00493 0.00000 0.00633 0.00633 2.04852 R29 2.04261 0.00429 0.00000 0.00707 0.00702 2.04962 R30 2.03967 0.00404 0.00000 0.00733 0.00731 2.04698 A1 2.05444 -0.00038 0.00000 0.00093 0.00082 2.05526 A2 2.06072 -0.00051 0.00000 -0.00378 -0.00388 2.05683 A3 2.13693 0.00100 0.00000 -0.00419 -0.00438 2.13255 A4 2.09027 0.00025 0.00000 0.00024 0.00022 2.09049 A5 2.08427 -0.00026 0.00000 0.00098 0.00097 2.08524 A6 2.00209 -0.00039 0.00000 -0.00443 -0.00444 1.99765 A7 2.10181 0.00052 0.00000 -0.00866 -0.00936 2.09245 A8 2.09924 -0.00031 0.00000 -0.00855 -0.00935 2.08989 A9 2.00793 -0.00009 0.00000 -0.00936 -0.01020 1.99773 A10 2.05444 -0.00038 0.00000 0.00093 0.00082 2.05526 A11 2.06072 -0.00051 0.00000 -0.00378 -0.00388 2.05683 A12 2.13693 0.00100 0.00000 -0.00419 -0.00438 2.13255 A13 2.09027 0.00025 0.00000 0.00024 0.00022 2.09049 A14 2.08427 -0.00026 0.00000 0.00098 0.00097 2.08524 A15 2.00209 -0.00039 0.00000 -0.00443 -0.00444 1.99765 A16 2.10181 0.00052 0.00000 -0.00866 -0.00936 2.09245 A17 2.09925 -0.00031 0.00000 -0.00855 -0.00935 2.08989 A18 2.00793 -0.00009 0.00000 -0.00936 -0.01020 1.99773 D1 0.27023 0.00005 0.00000 0.00933 0.00935 0.27958 D2 2.90719 -0.00092 0.00000 0.00101 0.00100 2.90820 D3 3.14113 0.00043 0.00000 -0.02121 -0.02119 3.11994 D4 -0.50509 -0.00054 0.00000 -0.02953 -0.02954 -0.53463 D5 -0.23569 -0.00043 0.00000 -0.03990 -0.03964 -0.27533 D6 -2.95309 -0.00072 0.00000 0.03456 0.03434 -2.91875 D7 -3.10566 -0.00083 0.00000 -0.00995 -0.00976 -3.11542 D8 0.46012 -0.00113 0.00000 0.06451 0.06422 0.52434 D9 0.27023 0.00005 0.00000 0.00933 0.00935 0.27958 D10 2.90719 -0.00092 0.00000 0.00101 0.00100 2.90820 D11 3.14113 0.00043 0.00000 -0.02121 -0.02119 3.11994 D12 -0.50509 -0.00054 0.00000 -0.02953 -0.02954 -0.53463 D13 -0.23569 -0.00043 0.00000 -0.03990 -0.03964 -0.27533 D14 -2.95309 -0.00072 0.00000 0.03456 0.03434 -2.91875 D15 -3.10566 -0.00083 0.00000 -0.00995 -0.00976 -3.11542 D16 0.46012 -0.00113 0.00000 0.06451 0.06422 0.52434 Item Value Threshold Converged? Maximum Force 0.010805 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.067812 0.001800 NO RMS Displacement 0.017340 0.001200 NO Predicted change in Energy=-1.229714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008385 0.004741 -0.001719 2 1 0 -0.002095 0.002092 1.085566 3 6 0 1.252297 0.009693 -0.641151 4 1 0 2.145966 -0.249056 -0.083137 5 1 0 1.307522 -0.205867 -1.702097 6 6 0 -1.166144 0.352591 -0.662341 7 1 0 -2.107533 0.359361 -0.123705 8 1 0 -1.259168 0.168852 -1.725800 9 6 0 0.369846 2.497771 -1.557581 10 1 0 0.378860 2.500625 -2.644878 11 6 0 1.553858 2.153845 -0.897242 12 6 0 -0.866026 2.486450 -0.917714 13 1 0 2.493515 2.156634 -1.439469 14 1 0 1.648078 2.348541 0.164991 15 1 0 -1.764039 2.736488 -1.472189 16 1 0 -0.923123 2.691148 0.144452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087339 0.000000 3 C 1.398648 2.134270 0.000000 4 H 2.154134 2.458273 1.084884 0.000000 5 H 2.150209 3.086974 1.084031 1.823701 0.000000 6 C 1.391739 2.129093 2.442721 3.415776 2.740801 7 H 2.148894 2.454149 3.417379 4.296984 3.804393 8 H 2.146178 3.084124 2.740302 3.803673 2.594008 9 C 2.960838 3.654173 2.794476 3.587985 2.865272 10 H 3.654173 4.505997 3.313994 4.152821 3.012698 11 C 2.794476 3.313994 2.180346 2.605243 2.505337 12 C 2.786130 3.306289 3.270796 4.153505 3.547977 13 H 3.587986 4.152821 2.605243 2.783481 2.656495 14 H 2.865272 3.012699 2.505338 2.656495 3.182294 15 H 3.572983 4.138053 4.150219 5.111856 4.259671 16 H 2.847078 2.994163 3.541161 4.256277 4.096122 6 7 8 9 10 6 C 0.000000 7 H 1.084614 0.000000 8 H 1.083217 1.822834 0.000000 9 C 2.786130 3.572983 2.847078 0.000000 10 H 3.306288 4.138053 2.994162 1.087339 0.000000 11 C 3.270796 4.150219 3.541161 1.398648 2.134270 12 C 2.169941 2.587721 2.485724 1.391739 2.129093 13 H 4.153505 5.111856 4.256277 2.154134 2.458273 14 H 3.547977 4.259671 4.096122 2.150209 3.086974 15 H 2.587721 2.754475 2.629062 2.148894 2.454149 16 H 2.485724 2.629062 3.157966 2.146178 3.084124 11 12 13 14 15 11 C 0.000000 12 C 2.442720 0.000000 13 H 1.084885 3.415776 0.000000 14 H 1.084031 2.740801 1.823701 0.000000 15 H 3.417379 1.084615 4.296984 3.804393 0.000000 16 H 2.740302 1.083217 3.803673 2.594008 1.822834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451107 -0.002897 0.293134 2 1 0 1.831831 -0.003638 1.311640 3 6 0 1.059892 1.222884 -0.255161 4 1 0 1.375054 2.148471 0.214877 5 1 0 0.884990 1.298334 -1.322325 6 6 0 1.054892 -1.219831 -0.253696 7 1 0 1.360162 -2.148487 0.216196 8 1 0 0.869232 -1.295623 -1.318189 9 6 0 -1.451107 -0.002896 -0.293134 10 1 0 -1.831830 -0.003636 -1.311641 11 6 0 -1.059891 1.222884 0.255161 12 6 0 -1.054893 -1.219830 0.253696 13 1 0 -1.375052 2.148472 -0.214877 14 1 0 -0.884989 1.298335 1.322325 15 1 0 -1.360163 -2.148486 -0.216196 16 1 0 -0.869233 -1.295622 1.318189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4792540 3.6764980 2.3116790 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4394028163 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.504186860 A.U. after 14 cycles Convg = 0.5045D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004125416 -0.002468538 0.001347270 2 1 0.000080363 0.000089904 0.002011949 3 6 0.000443040 0.004693906 0.000408391 4 1 0.001512267 -0.000127420 0.000660196 5 1 0.000303240 0.000095712 -0.001689995 6 6 -0.003495881 0.005068413 -0.001739015 7 1 -0.001726061 -0.000050916 0.000659583 8 1 -0.000304711 -0.000608836 -0.002046617 9 6 0.004666025 0.001241140 -0.001271391 10 1 0.000086633 -0.000113215 -0.002010600 11 6 -0.000852493 -0.004636704 -0.000412042 12 6 -0.004779419 -0.003913084 0.001667622 13 1 0.001500162 -0.000293186 -0.000634200 14 1 0.000236830 -0.000171115 0.001694658 15 1 -0.001634602 0.000520105 -0.000688435 16 1 -0.000160809 0.000673834 0.002042625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005068413 RMS 0.002102445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006140086 RMS 0.001496665 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01690 0.00338 0.00780 0.00990 0.01779 Eigenvalues --- 0.01806 0.01973 0.02027 0.02318 0.02423 Eigenvalues --- 0.02428 0.02585 0.02676 0.03024 0.03615 Eigenvalues --- 0.03745 0.08161 0.10641 0.10838 0.11033 Eigenvalues --- 0.11407 0.11557 0.11667 0.11805 0.14234 Eigenvalues --- 0.14285 0.16199 0.19277 0.34894 0.35196 Eigenvalues --- 0.35637 0.36361 0.36501 0.37796 0.38137 Eigenvalues --- 0.38245 0.38935 0.39522 0.40046 0.45913 Eigenvalues --- 0.52933 0.553011000.000001000.000001000.00000 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 0.00106 -0.07786 0.07014 0.15216 -0.15542 R6 R7 R8 R9 R10 1 0.03443 -0.00763 -0.00776 0.15216 0.37903 R11 R12 R13 R14 R15 1 0.24345 0.14975 0.24345 0.14975 0.00730 R16 R17 R18 R19 R20 1 0.00620 -0.15542 -0.37561 -0.26611 -0.12940 R21 R22 R23 R24 R25 1 -0.26611 0.03443 -0.12940 0.00106 -0.07786 R26 R27 R28 R29 R30 1 0.07014 -0.00763 -0.00776 0.00730 0.00620 A1 A2 A3 A4 A5 1 0.01083 -0.01121 -0.00222 0.04226 0.04580 A6 A7 A8 A9 A10 1 0.02274 -0.03991 -0.04127 -0.02331 0.01083 A11 A12 A13 A14 A15 1 -0.01121 -0.00222 0.04226 0.04580 0.02274 A16 A17 A18 D1 D2 1 -0.03991 -0.04127 -0.02331 -0.12771 0.11905 D3 D4 D5 D6 D7 1 -0.13944 0.10732 -0.13159 0.11032 -0.12346 D8 D9 D10 D11 D12 1 0.11844 -0.12771 0.11905 -0.13944 0.10732 D13 D14 D15 D16 1 -0.13159 0.11032 -0.12346 0.11844 RFO step: Lambda0=6.583901036D-06 Lambda=-1.76519853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01694487 RMS(Int)= 0.00021285 Iteration 2 RMS(Cart)= 0.00018427 RMS(Int)= 0.00014133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00202 0.00000 0.00322 0.00322 2.05799 R2 2.64306 0.00177 0.00000 0.00452 0.00451 2.64757 R3 2.63001 0.00614 0.00000 0.01323 0.01318 2.64319 R4 5.28079 -0.00015 0.00000 -0.05923 -0.05919 5.22160 R5 5.26502 0.00056 0.00000 -0.05214 -0.05218 5.21285 R6 5.38020 0.00071 0.00000 -0.01758 -0.01747 5.36272 R7 2.05013 0.00187 0.00000 0.00372 0.00370 2.05384 R8 2.04852 0.00218 0.00000 0.00360 0.00361 2.05213 R9 5.28079 -0.00015 0.00000 -0.05923 -0.05919 5.22160 R10 4.12026 -0.00210 0.00000 -0.10682 -0.10691 4.01335 R11 4.92320 -0.00045 0.00000 -0.08265 -0.08262 4.84057 R12 4.73440 -0.00108 0.00000 -0.08064 -0.08066 4.65374 R13 4.92319 -0.00045 0.00000 -0.08265 -0.08262 4.84057 R14 4.73440 -0.00108 0.00000 -0.08064 -0.08066 4.65374 R15 2.04962 0.00221 0.00000 0.00413 0.00413 2.05375 R16 2.04698 0.00199 0.00000 0.00430 0.00427 2.05126 R17 5.26502 0.00056 0.00000 -0.05214 -0.05217 5.21285 R18 4.10059 -0.00251 0.00000 -0.09970 -0.09980 4.00079 R19 4.89008 -0.00067 0.00000 -0.06537 -0.06537 4.82472 R20 4.69734 -0.00006 0.00000 -0.05596 -0.05597 4.64137 R21 4.89008 -0.00067 0.00000 -0.06537 -0.06537 4.82472 R22 5.38020 0.00071 0.00000 -0.01758 -0.01747 5.36272 R23 4.69734 -0.00006 0.00000 -0.05596 -0.05597 4.64137 R24 2.05477 0.00202 0.00000 0.00322 0.00322 2.05799 R25 2.64306 0.00177 0.00000 0.00452 0.00451 2.64757 R26 2.63001 0.00614 0.00000 0.01323 0.01318 2.64319 R27 2.05013 0.00187 0.00000 0.00372 0.00370 2.05384 R28 2.04852 0.00218 0.00000 0.00360 0.00361 2.05213 R29 2.04962 0.00221 0.00000 0.00413 0.00413 2.05375 R30 2.04698 0.00199 0.00000 0.00430 0.00427 2.05126 A1 2.05526 -0.00013 0.00000 0.00034 0.00024 2.05550 A2 2.05683 -0.00016 0.00000 -0.00119 -0.00131 2.05552 A3 2.13255 0.00034 0.00000 -0.00677 -0.00694 2.12561 A4 2.09049 0.00013 0.00000 -0.00425 -0.00440 2.08609 A5 2.08524 -0.00012 0.00000 -0.00404 -0.00421 2.08102 A6 1.99765 -0.00021 0.00000 -0.00694 -0.00713 1.99052 A7 2.09245 0.00016 0.00000 -0.00677 -0.00710 2.08536 A8 2.08989 -0.00030 0.00000 -0.00706 -0.00743 2.08246 A9 1.99773 0.00001 0.00000 -0.00733 -0.00771 1.99002 A10 2.05526 -0.00013 0.00000 0.00034 0.00024 2.05550 A11 2.05683 -0.00016 0.00000 -0.00119 -0.00131 2.05552 A12 2.13255 0.00034 0.00000 -0.00677 -0.00694 2.12561 A13 2.09049 0.00013 0.00000 -0.00425 -0.00440 2.08609 A14 2.08524 -0.00012 0.00000 -0.00404 -0.00421 2.08102 A15 1.99765 -0.00021 0.00000 -0.00694 -0.00713 1.99052 A16 2.09245 0.00016 0.00000 -0.00677 -0.00710 2.08536 A17 2.08989 -0.00030 0.00000 -0.00706 -0.00743 2.08246 A18 1.99773 0.00001 0.00000 -0.00733 -0.00771 1.99002 D1 0.27958 -0.00003 0.00000 0.02178 0.02170 0.30129 D2 2.90820 -0.00050 0.00000 -0.01322 -0.01321 2.89499 D3 3.11994 0.00014 0.00000 -0.00738 -0.00743 3.11251 D4 -0.53463 -0.00033 0.00000 -0.04238 -0.04234 -0.57697 D5 -0.27533 -0.00050 0.00000 -0.02615 -0.02604 -0.30136 D6 -2.91875 -0.00021 0.00000 0.02358 0.02344 -2.89531 D7 -3.11542 -0.00068 0.00000 0.00279 0.00284 -3.11258 D8 0.52434 -0.00038 0.00000 0.05251 0.05231 0.57665 D9 0.27958 -0.00003 0.00000 0.02178 0.02170 0.30129 D10 2.90820 -0.00050 0.00000 -0.01322 -0.01321 2.89499 D11 3.11994 0.00014 0.00000 -0.00738 -0.00743 3.11251 D12 -0.53463 -0.00033 0.00000 -0.04238 -0.04234 -0.57697 D13 -0.27533 -0.00050 0.00000 -0.02615 -0.02604 -0.30136 D14 -2.91875 -0.00021 0.00000 0.02358 0.02344 -2.89531 D15 -3.11542 -0.00068 0.00000 0.00279 0.00284 -3.11258 D16 0.52434 -0.00038 0.00000 0.05251 0.05231 0.57665 Item Value Threshold Converged? Maximum Force 0.006140 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.052983 0.001800 NO RMS Displacement 0.016946 0.001200 NO Predicted change in Energy=-8.039097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011046 0.011601 -0.003487 2 1 0 0.000012 0.006201 1.085485 3 6 0 1.257038 0.037501 -0.643584 4 1 0 2.151116 -0.229457 -0.086282 5 1 0 1.313082 -0.187779 -1.704423 6 6 0 -1.165122 0.378936 -0.665379 7 1 0 -2.107910 0.370911 -0.124810 8 1 0 -1.262913 0.176177 -1.727258 9 6 0 0.370497 2.490449 -1.555784 10 1 0 0.379760 2.496096 -2.644772 11 6 0 1.550760 2.125808 -0.894794 12 6 0 -0.872310 2.460839 -0.914722 13 1 0 2.493048 2.136381 -1.436283 14 1 0 1.648431 2.329626 0.167368 15 1 0 -1.767583 2.725485 -1.471118 16 1 0 -0.928754 2.685132 0.145829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089042 0.000000 3 C 1.401033 2.137937 0.000000 4 H 2.155195 2.460858 1.086843 0.000000 5 H 2.151333 3.089558 1.085943 1.822750 0.000000 6 C 1.398715 2.135882 2.446203 3.420954 2.746319 7 H 2.152625 2.457878 3.420989 4.301306 3.809264 8 H 2.149754 3.087944 2.746586 3.809585 2.601679 9 C 2.946781 3.644866 2.763154 3.567623 2.843144 10 H 3.644866 4.500956 3.289234 4.136691 2.993080 11 C 2.763154 3.289234 2.123771 2.561521 2.462655 12 C 2.758520 3.284360 3.237315 4.130994 3.523456 13 H 3.567623 4.136691 2.561521 2.745289 2.620294 14 H 2.843144 2.993080 2.462655 2.620293 3.154899 15 H 3.561268 4.129785 4.130182 5.099574 4.246414 16 H 2.837831 2.987010 3.522898 4.246682 4.086915 6 7 8 9 10 6 C 0.000000 7 H 1.086797 0.000000 8 H 1.085478 1.822026 0.000000 9 C 2.758520 3.561268 2.837831 0.000000 10 H 3.284360 4.129785 2.987010 1.089042 0.000000 11 C 3.237314 4.130182 3.522898 1.401033 2.137937 12 C 2.117128 2.553129 2.456108 1.398715 2.135882 13 H 4.130994 5.099574 4.246682 2.155195 2.460858 14 H 3.523456 4.246414 4.086915 2.151333 3.089558 15 H 2.553129 2.733567 2.611373 2.152625 2.457878 16 H 2.456108 2.611373 3.148804 2.149754 3.087944 11 12 13 14 15 11 C 0.000000 12 C 2.446203 0.000000 13 H 1.086843 3.420954 0.000000 14 H 1.085943 2.746319 1.822750 0.000000 15 H 3.420989 1.086798 4.301306 3.809264 0.000000 16 H 2.746586 1.085478 3.809585 2.601679 1.822027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445869 -0.001192 0.283446 2 1 0 1.837200 -0.002086 1.299749 3 6 0 1.030771 1.223747 -0.255173 4 1 0 1.356636 2.150869 0.209030 5 1 0 0.857049 1.301353 -1.324317 6 6 0 1.027415 -1.222454 -0.254903 7 1 0 1.350660 -2.150432 0.209314 8 1 0 0.852827 -1.300322 -1.323415 9 6 0 -1.445869 -0.001191 -0.283446 10 1 0 -1.837200 -0.002085 -1.299749 11 6 0 -1.030770 1.223748 0.255173 12 6 0 -1.027416 -1.222453 0.254903 13 1 0 -1.356634 2.150870 -0.209030 14 1 0 -0.857048 1.301353 1.324317 15 1 0 -1.350662 -2.150431 -0.209314 16 1 0 -0.852828 -1.300322 1.323415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4742274 3.7759758 2.3458399 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3095410553 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.505003630 A.U. after 12 cycles Convg = 0.5920D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724937 -0.001469253 0.000903163 2 1 0.000067022 0.000060040 0.000840874 3 6 0.000459973 0.002633342 -0.000274200 4 1 0.000590881 0.000053854 0.000214958 5 1 0.000167206 -0.000097774 -0.000586761 6 6 -0.001567901 0.003195949 -0.000959783 7 1 -0.000663255 0.000100598 0.000168811 8 1 -0.000188104 -0.000280601 -0.000877886 9 6 0.002076435 0.000938532 -0.000870356 10 1 0.000062206 -0.000078079 -0.000839798 11 6 -0.000283473 -0.002657965 0.000275668 12 6 -0.002399323 -0.002642078 0.000925565 13 1 0.000557037 -0.000214134 -0.000205050 14 1 0.000177652 0.000049628 0.000589734 15 1 -0.000662445 0.000084486 -0.000180190 16 1 -0.000118849 0.000323455 0.000875249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195949 RMS 0.001110994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002901499 RMS 0.000707987 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01694 0.00327 0.00780 0.00985 0.01779 Eigenvalues --- 0.01804 0.01971 0.02030 0.02316 0.02424 Eigenvalues --- 0.02426 0.02581 0.02675 0.03022 0.03615 Eigenvalues --- 0.03743 0.08149 0.10615 0.10813 0.11010 Eigenvalues --- 0.11392 0.11554 0.11638 0.11799 0.14222 Eigenvalues --- 0.14274 0.16195 0.19261 0.34888 0.35193 Eigenvalues --- 0.35621 0.36353 0.36476 0.37787 0.38135 Eigenvalues --- 0.38245 0.38927 0.39502 0.40044 0.45909 Eigenvalues --- 0.52894 0.552771000.000001000.000001000.00000 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 -0.00107 0.07767 -0.07080 -0.14934 0.15930 R6 R7 R8 R9 R10 1 -0.03346 0.00722 0.00774 -0.14934 -0.37346 R11 R12 R13 R14 R15 1 -0.23755 -0.14614 -0.23755 -0.14614 -0.00704 R16 R17 R18 R19 R20 1 -0.00630 0.15930 0.38274 0.27043 0.13295 R21 R22 R23 R24 R25 1 0.27043 -0.03346 0.13295 -0.00107 0.07767 R26 R27 R28 R29 R30 1 -0.07080 0.00722 0.00774 -0.00704 -0.00630 A1 A2 A3 A4 A5 1 -0.01069 0.01114 0.00303 -0.04403 -0.04802 A6 A7 A8 A9 A10 1 -0.02513 0.04359 0.04538 0.02773 -0.01069 A11 A12 A13 A14 A15 1 0.01114 0.00303 -0.04403 -0.04802 -0.02513 A16 A17 A18 D1 D2 1 0.04359 0.04538 0.02773 0.12509 -0.11738 D3 D4 D5 D6 D7 1 0.13902 -0.10345 0.13183 -0.11075 0.12185 D8 D9 D10 D11 D12 1 -0.12074 0.12509 -0.11738 0.13902 -0.10345 D13 D14 D15 D16 1 0.13183 -0.11075 0.12185 -0.12074 RFO step: Lambda0=4.864225775D-06 Lambda=-7.96376815D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.01684703 RMS(Int)= 0.00020776 Iteration 2 RMS(Cart)= 0.00019255 RMS(Int)= 0.00012989 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 0.00085 0.00000 0.00169 0.00169 2.05968 R2 2.64757 0.00102 0.00000 0.00628 0.00627 2.65384 R3 2.64319 0.00290 0.00000 0.00968 0.00963 2.65281 R4 5.22160 -0.00009 0.00000 -0.05995 -0.05993 5.16167 R5 5.21285 0.00022 0.00000 -0.05194 -0.05197 5.16087 R6 5.36272 0.00035 0.00000 -0.02013 -0.02000 5.34273 R7 2.05384 0.00081 0.00000 0.00234 0.00232 2.05616 R8 2.05213 0.00081 0.00000 0.00230 0.00231 2.05445 R9 5.22160 -0.00009 0.00000 -0.05995 -0.05993 5.16167 R10 4.01335 -0.00111 0.00000 -0.10866 -0.10875 3.90459 R11 4.84057 -0.00038 0.00000 -0.08703 -0.08700 4.75357 R12 4.65374 -0.00042 0.00000 -0.06873 -0.06876 4.58498 R13 4.84057 -0.00038 0.00000 -0.08703 -0.08700 4.75357 R14 4.65374 -0.00042 0.00000 -0.06873 -0.06876 4.58498 R15 2.05375 0.00098 0.00000 0.00254 0.00255 2.05630 R16 2.05126 0.00088 0.00000 0.00290 0.00287 2.05413 R17 5.21285 0.00022 0.00000 -0.05194 -0.05197 5.16087 R18 4.00079 -0.00139 0.00000 -0.09560 -0.09568 3.90511 R19 4.82472 -0.00055 0.00000 -0.07224 -0.07225 4.75246 R20 4.64137 -0.00011 0.00000 -0.05552 -0.05554 4.58583 R21 4.82472 -0.00055 0.00000 -0.07224 -0.07225 4.75246 R22 5.36272 0.00035 0.00000 -0.02013 -0.02000 5.34273 R23 4.64137 -0.00011 0.00000 -0.05552 -0.05554 4.58583 R24 2.05799 0.00085 0.00000 0.00169 0.00169 2.05968 R25 2.64757 0.00102 0.00000 0.00628 0.00627 2.65384 R26 2.64319 0.00290 0.00000 0.00968 0.00963 2.65281 R27 2.05384 0.00081 0.00000 0.00234 0.00232 2.05616 R28 2.05213 0.00081 0.00000 0.00230 0.00231 2.05445 R29 2.05375 0.00098 0.00000 0.00254 0.00255 2.05630 R30 2.05126 0.00088 0.00000 0.00290 0.00287 2.05413 A1 2.05550 -0.00003 0.00000 -0.00018 -0.00030 2.05520 A2 2.05552 -0.00001 0.00000 -0.00039 -0.00054 2.05498 A3 2.12561 0.00004 0.00000 -0.00851 -0.00870 2.11690 A4 2.08609 0.00000 0.00000 -0.00611 -0.00633 2.07976 A5 2.08102 -0.00003 0.00000 -0.00525 -0.00551 2.07552 A6 1.99052 -0.00012 0.00000 -0.00812 -0.00840 1.98212 A7 2.08536 0.00006 0.00000 -0.00564 -0.00585 2.07951 A8 2.08246 -0.00013 0.00000 -0.00602 -0.00627 2.07618 A9 1.99002 -0.00004 0.00000 -0.00751 -0.00774 1.98228 A10 2.05550 -0.00003 0.00000 -0.00018 -0.00030 2.05520 A11 2.05552 -0.00001 0.00000 -0.00039 -0.00054 2.05498 A12 2.12561 0.00004 0.00000 -0.00851 -0.00870 2.11690 A13 2.08609 0.00000 0.00000 -0.00611 -0.00633 2.07976 A14 2.08102 -0.00003 0.00000 -0.00525 -0.00551 2.07552 A15 1.99052 -0.00012 0.00000 -0.00812 -0.00840 1.98212 A16 2.08536 0.00006 0.00000 -0.00564 -0.00585 2.07951 A17 2.08246 -0.00013 0.00000 -0.00602 -0.00627 2.07618 A18 1.99002 -0.00004 0.00000 -0.00751 -0.00774 1.98228 D1 0.30129 0.00006 0.00000 0.02349 0.02338 0.32467 D2 2.89499 -0.00029 0.00000 -0.01802 -0.01800 2.87699 D3 3.11251 0.00007 0.00000 -0.00775 -0.00781 3.10470 D4 -0.57697 -0.00028 0.00000 -0.04925 -0.04919 -0.62616 D5 -0.30136 -0.00031 0.00000 -0.02233 -0.02226 -0.32362 D6 -2.89531 -0.00008 0.00000 0.01841 0.01828 -2.87703 D7 -3.11258 -0.00032 0.00000 0.00887 0.00889 -3.10370 D8 0.57665 -0.00009 0.00000 0.04961 0.04942 0.62607 D9 0.30129 0.00006 0.00000 0.02349 0.02338 0.32467 D10 2.89499 -0.00029 0.00000 -0.01802 -0.01800 2.87699 D11 3.11251 0.00007 0.00000 -0.00775 -0.00781 3.10470 D12 -0.57697 -0.00028 0.00000 -0.04925 -0.04919 -0.62616 D13 -0.30136 -0.00031 0.00000 -0.02233 -0.02226 -0.32362 D14 -2.89531 -0.00008 0.00000 0.01841 0.01828 -2.87703 D15 -3.11258 -0.00032 0.00000 0.00887 0.00889 -3.10370 D16 0.57665 -0.00009 0.00000 0.04961 0.04942 0.62607 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.053318 0.001800 NO RMS Displacement 0.016859 0.001200 NO Predicted change in Energy=-4.005090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012820 0.017818 -0.006377 2 1 0 0.002100 0.011840 1.083489 3 6 0 1.261187 0.065667 -0.647858 4 1 0 2.154525 -0.208601 -0.090522 5 1 0 1.317949 -0.175903 -1.706326 6 6 0 -1.162824 0.403885 -0.669319 7 1 0 -2.106564 0.386848 -0.127905 8 1 0 -1.265550 0.184905 -1.729064 9 6 0 0.370451 2.483991 -1.552879 10 1 0 0.380190 2.490106 -2.642753 11 6 0 1.546963 2.097593 -0.890518 12 6 0 -0.877000 2.436224 -0.910802 13 1 0 2.490541 2.115399 -1.432036 14 1 0 1.649827 2.316876 0.169325 15 1 0 -1.770706 2.709796 -1.468038 16 1 0 -0.933711 2.677464 0.147570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089935 0.000000 3 C 1.404353 2.141438 0.000000 4 H 2.155283 2.461671 1.088071 0.000000 5 H 2.151910 3.090270 1.087167 1.819821 0.000000 6 C 1.403809 2.140814 2.447587 3.422711 2.750595 7 H 2.154702 2.460603 3.422755 4.302654 3.812530 8 H 2.151696 3.089877 2.750931 3.812686 2.608671 9 C 2.932845 3.632857 2.731440 3.545625 2.827779 10 H 3.632857 4.491062 3.260931 4.116451 2.977229 11 C 2.731440 3.260931 2.066222 2.515482 2.426267 12 C 2.731017 3.260008 3.203205 4.105862 3.503408 13 H 3.545625 4.116451 2.515482 2.704356 2.588489 14 H 2.827779 2.977229 2.426267 2.588489 3.137221 15 H 3.544596 4.114863 4.105665 5.081537 4.233654 16 H 2.827250 2.976112 3.503108 4.233587 4.080270 6 7 8 9 10 6 C 0.000000 7 H 1.088147 0.000000 8 H 1.086998 1.819834 0.000000 9 C 2.731017 3.544596 2.827250 0.000000 10 H 3.260008 4.114863 2.976112 1.089935 0.000000 11 C 3.203205 4.105665 3.503108 1.404353 2.141438 12 C 2.066497 2.514895 2.426719 1.403809 2.140814 13 H 4.105862 5.081537 4.233587 2.155283 2.461671 14 H 3.503408 4.233654 4.080270 2.151910 3.090270 15 H 2.514895 2.702748 2.588125 2.154702 2.460603 16 H 2.426719 2.588125 3.137631 2.151696 3.089877 11 12 13 14 15 11 C 0.000000 12 C 2.447587 0.000000 13 H 1.088071 3.422711 0.000000 14 H 1.087167 2.750595 1.819821 0.000000 15 H 3.422755 1.088147 4.302654 3.812530 0.000000 16 H 2.750931 1.086998 3.812686 2.608671 1.819834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440510 -0.000284 -0.274452 2 1 0 -1.838681 -0.000780 -1.289055 3 6 0 -1.001132 1.223959 0.255057 4 1 0 -1.336610 2.151359 -0.204597 5 1 0 -0.836874 1.304549 1.326718 6 6 0 -1.001114 -1.223628 0.255681 7 1 0 -1.335865 -2.151295 -0.204144 8 1 0 -0.836593 -1.304122 1.327137 9 6 0 1.440510 -0.000284 0.274452 10 1 0 1.838680 -0.000779 1.289055 11 6 0 1.001131 1.223960 -0.255057 12 6 0 1.001115 -1.223627 -0.255681 13 1 0 1.336609 2.151360 0.204597 14 1 0 0.836873 1.304549 -1.326718 15 1 0 1.335866 -2.151294 0.204144 16 1 0 0.836594 -1.304122 -1.327137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748012 3.8786347 2.3819769 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2943041778 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.505401833 A.U. after 14 cycles Convg = 0.4642D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179943 -0.000600346 0.000527907 2 1 0.000026982 0.000018554 0.000212798 3 6 0.000503128 0.001094025 -0.000385595 4 1 0.000141490 -0.000015774 0.000033923 5 1 0.000064286 -0.000120705 -0.000127064 6 6 -0.000510589 0.001165561 -0.000264505 7 1 -0.000119852 -0.000008754 -0.000022156 8 1 -0.000080679 -0.000082343 -0.000235189 9 6 0.000346390 0.000526864 -0.000523354 10 1 0.000024457 -0.000025735 -0.000212362 11 6 0.000177687 -0.001189072 0.000391445 12 6 -0.000814699 -0.000980535 0.000253079 13 1 0.000140941 -0.000023661 -0.000031486 14 1 0.000092729 0.000098785 0.000128417 15 1 -0.000113217 0.000041293 0.000020158 16 1 -0.000058999 0.000101842 0.000233987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189072 RMS 0.000415609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000881051 RMS 0.000243371 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01695 0.00355 0.00779 0.00984 0.01779 Eigenvalues --- 0.01804 0.01969 0.02027 0.02313 0.02423 Eigenvalues --- 0.02425 0.02581 0.02673 0.03018 0.03614 Eigenvalues --- 0.03741 0.08134 0.10580 0.10784 0.10983 Eigenvalues --- 0.11377 0.11547 0.11600 0.11790 0.14204 Eigenvalues --- 0.14259 0.16190 0.19246 0.34883 0.35184 Eigenvalues --- 0.35604 0.36345 0.36445 0.37777 0.38133 Eigenvalues --- 0.38245 0.38921 0.39480 0.40046 0.45901 Eigenvalues --- 0.52878 0.552471000.000001000.000001000.00000 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 0.00107 -0.07829 0.07063 0.15324 -0.15704 R6 R7 R8 R9 R10 1 0.03467 -0.00688 -0.00780 0.15324 0.37959 R11 R12 R13 R14 R15 1 0.24119 0.14958 0.24119 0.14958 0.00665 R16 R17 R18 R19 R20 1 0.00624 -0.15704 -0.37816 -0.26577 -0.12982 R21 R22 R23 R24 R25 1 -0.26577 0.03467 -0.12982 0.00107 -0.07829 R26 R27 R28 R29 R30 1 0.07063 -0.00688 -0.00780 0.00665 0.00624 A1 A2 A3 A4 A5 1 0.01054 -0.01111 -0.00273 0.04702 0.05133 A6 A7 A8 A9 A10 1 0.02901 -0.04592 -0.04818 -0.03050 0.01054 A11 A12 A13 A14 A15 1 -0.01111 -0.00273 0.04702 0.05133 0.02901 A16 A17 A18 D1 D2 1 -0.04592 -0.04818 -0.03050 -0.12494 0.11760 D3 D4 D5 D6 D7 1 -0.13737 0.10517 -0.12937 0.10915 -0.12124 D8 D9 D10 D11 D12 1 0.11728 -0.12494 0.11760 -0.13737 0.10516 D13 D14 D15 D16 1 -0.12937 0.10915 -0.12124 0.11728 RFO step: Lambda0=4.629096139D-08 Lambda=-1.29781055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964336 RMS(Int)= 0.00008483 Iteration 2 RMS(Cart)= 0.00007567 RMS(Int)= 0.00005576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00022 0.00000 0.00059 0.00059 2.06027 R2 2.65384 0.00067 0.00000 0.00459 0.00458 2.65843 R3 2.65281 0.00088 0.00000 0.00559 0.00557 2.65839 R4 5.16167 0.00002 0.00000 -0.03330 -0.03329 5.12839 R5 5.16087 0.00007 0.00000 -0.03245 -0.03247 5.12841 R6 5.34273 0.00013 0.00000 -0.01205 -0.01200 5.33073 R7 2.05616 0.00025 0.00000 0.00112 0.00112 2.05727 R8 2.05445 0.00019 0.00000 0.00110 0.00111 2.05556 R9 5.16167 0.00002 0.00000 -0.03330 -0.03329 5.12839 R10 3.90459 -0.00048 0.00000 -0.06106 -0.06109 3.84351 R11 4.75357 -0.00018 0.00000 -0.04683 -0.04682 4.70675 R12 4.58498 -0.00007 0.00000 -0.03481 -0.03482 4.55016 R13 4.75357 -0.00018 0.00000 -0.04683 -0.04682 4.70675 R14 4.58498 -0.00007 0.00000 -0.03481 -0.03482 4.55016 R15 2.05630 0.00020 0.00000 0.00099 0.00099 2.05729 R16 2.05413 0.00025 0.00000 0.00137 0.00136 2.05549 R17 5.16087 0.00007 0.00000 -0.03245 -0.03247 5.12841 R18 3.90511 -0.00047 0.00000 -0.06190 -0.06192 3.84319 R19 4.75246 -0.00018 0.00000 -0.04556 -0.04557 4.70690 R20 4.58583 -0.00008 0.00000 -0.03691 -0.03692 4.54892 R21 4.75246 -0.00018 0.00000 -0.04556 -0.04557 4.70690 R22 5.34273 0.00013 0.00000 -0.01205 -0.01200 5.33073 R23 4.58583 -0.00008 0.00000 -0.03691 -0.03691 4.54892 R24 2.05968 0.00022 0.00000 0.00059 0.00059 2.06027 R25 2.65384 0.00067 0.00000 0.00459 0.00458 2.65843 R26 2.65281 0.00088 0.00000 0.00559 0.00557 2.65839 R27 2.05616 0.00025 0.00000 0.00112 0.00112 2.05727 R28 2.05445 0.00019 0.00000 0.00110 0.00111 2.05556 R29 2.05630 0.00020 0.00000 0.00099 0.00099 2.05729 R30 2.05413 0.00025 0.00000 0.00137 0.00136 2.05549 A1 2.05520 -0.00001 0.00000 -0.00034 -0.00038 2.05482 A2 2.05498 0.00001 0.00000 -0.00015 -0.00021 2.05477 A3 2.11690 0.00000 0.00000 -0.00571 -0.00579 2.11111 A4 2.07976 -0.00006 0.00000 -0.00454 -0.00463 2.07513 A5 2.07552 0.00000 0.00000 -0.00357 -0.00368 2.07184 A6 1.98212 -0.00005 0.00000 -0.00544 -0.00555 1.97657 A7 2.07951 0.00000 0.00000 -0.00429 -0.00438 2.07512 A8 2.07618 -0.00004 0.00000 -0.00424 -0.00436 2.07182 A9 1.98228 -0.00003 0.00000 -0.00552 -0.00563 1.97665 A10 2.05520 -0.00001 0.00000 -0.00034 -0.00038 2.05482 A11 2.05498 0.00001 0.00000 -0.00015 -0.00021 2.05477 A12 2.11690 0.00000 0.00000 -0.00571 -0.00579 2.11111 A13 2.07976 -0.00006 0.00000 -0.00454 -0.00463 2.07513 A14 2.07552 0.00000 0.00000 -0.00357 -0.00368 2.07184 A15 1.98212 -0.00005 0.00000 -0.00544 -0.00555 1.97657 A16 2.07951 0.00000 0.00000 -0.00429 -0.00438 2.07512 A17 2.07618 -0.00004 0.00000 -0.00424 -0.00436 2.07182 A18 1.98228 -0.00003 0.00000 -0.00552 -0.00563 1.97665 D1 0.32467 0.00008 0.00000 0.01450 0.01445 0.33912 D2 2.87699 -0.00014 0.00000 -0.01207 -0.01206 2.86493 D3 3.10470 0.00010 0.00000 -0.00473 -0.00475 3.09995 D4 -0.62616 -0.00013 0.00000 -0.03129 -0.03126 -0.65742 D5 -0.32362 -0.00013 0.00000 -0.01578 -0.01574 -0.33936 D6 -2.87703 0.00000 0.00000 0.01179 0.01174 -2.86530 D7 -3.10370 -0.00014 0.00000 0.00348 0.00350 -3.10020 D8 0.62607 0.00000 0.00000 0.03105 0.03097 0.65705 D9 0.32467 0.00008 0.00000 0.01450 0.01445 0.33912 D10 2.87699 -0.00014 0.00000 -0.01207 -0.01206 2.86493 D11 3.10470 0.00010 0.00000 -0.00473 -0.00475 3.09995 D12 -0.62616 -0.00013 0.00000 -0.03129 -0.03126 -0.65742 D13 -0.32362 -0.00013 0.00000 -0.01578 -0.01574 -0.33936 D14 -2.87703 0.00000 0.00000 0.01179 0.01174 -2.86530 D15 -3.10370 -0.00014 0.00000 0.00348 0.00350 -3.10020 D16 0.62607 0.00000 0.00000 0.03105 0.03097 0.65705 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.030555 0.001800 NO RMS Displacement 0.009647 0.001200 NO Predicted change in Energy=-6.693495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013568 0.021103 -0.008126 2 1 0 0.003360 0.014741 1.082055 3 6 0 1.263541 0.081428 -0.650742 4 1 0 2.155742 -0.198405 -0.093197 5 1 0 1.320624 -0.171127 -1.707229 6 6 0 -1.161107 0.420054 -0.671407 7 1 0 -2.105072 0.396430 -0.129582 8 1 0 -1.267345 0.190646 -1.729338 9 6 0 0.370242 2.480630 -1.551125 10 1 0 0.380582 2.486974 -2.641305 11 6 0 1.544862 2.081797 -0.887631 12 6 0 -0.879812 2.420208 -0.908724 13 1 0 2.488875 2.105266 -1.429365 14 1 0 1.651076 2.311553 0.170262 15 1 0 -1.771924 2.700175 -1.466359 16 1 0 -0.937014 2.672435 0.147800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090248 0.000000 3 C 1.406778 2.143615 0.000000 4 H 2.155071 2.461585 1.088663 0.000000 5 H 2.152277 3.090281 1.087753 1.817489 0.000000 6 C 1.406757 2.143569 2.448267 3.423202 2.753436 7 H 2.155055 2.461552 3.423213 4.302289 3.813985 8 H 2.152221 3.090237 2.753303 3.813901 2.613226 9 C 2.925292 3.626134 2.713825 3.534232 2.821243 10 H 3.626134 4.485269 3.244782 4.105521 2.970131 11 C 2.713825 3.244782 2.033896 2.490707 2.407839 12 C 2.713837 3.244914 3.182830 4.091065 3.492069 13 H 3.534232 4.105521 2.490707 2.683882 2.573711 14 H 2.821243 2.970131 2.407839 2.573711 3.130155 15 H 3.534382 4.105801 4.091102 5.070888 4.226849 16 H 2.820900 2.969928 3.491909 4.226694 4.077242 6 7 8 9 10 6 C 0.000000 7 H 1.088670 0.000000 8 H 1.087719 1.817513 0.000000 9 C 2.713837 3.534382 2.820900 0.000000 10 H 3.244914 4.105801 2.969928 1.090248 0.000000 11 C 3.182830 4.091102 3.491909 1.406778 2.143615 12 C 2.033731 2.490783 2.407184 1.406757 2.143569 13 H 4.091065 5.070888 4.226694 2.155071 2.461585 14 H 3.492069 4.226849 4.077242 2.152277 3.090281 15 H 2.490783 2.684251 2.573227 2.155055 2.461552 16 H 2.407184 2.573227 3.129224 2.152221 3.090237 11 12 13 14 15 11 C 0.000000 12 C 2.448267 0.000000 13 H 1.088663 3.423202 0.000000 14 H 1.087753 2.753436 1.817489 0.000000 15 H 3.423213 1.088670 4.302289 3.813985 0.000000 16 H 2.753303 1.087719 3.813901 2.613226 1.817513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437703 -0.000021 -0.268971 2 1 0 1.839837 -0.000088 -1.282345 3 6 0 0.984331 -1.224120 0.255492 4 1 0 1.326783 -2.151166 -0.201125 5 1 0 0.827119 -1.306564 1.328662 6 6 0 0.984308 1.224147 0.255253 7 1 0 1.326929 2.151123 -0.201395 8 1 0 0.826763 1.306662 1.328335 9 6 0 -1.437703 -0.000021 0.268971 10 1 0 -1.839837 -0.000088 1.282345 11 6 0 -0.984331 -1.224120 -0.255492 12 6 0 -0.984308 1.224147 -0.255253 13 1 0 -1.326783 -2.151166 0.201125 14 1 0 -0.827119 -1.306564 -1.328662 15 1 0 -1.326929 2.151123 0.201395 16 1 0 -0.826763 1.306662 -1.328335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761528 3.9405615 2.4034097 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8954324487 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.505467149 A.U. after 14 cycles Convg = 0.4242D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001435 -0.000065883 0.000225038 2 1 0.000001190 -0.000016940 -0.000014049 3 6 0.000168853 -0.000021463 -0.000072474 4 1 0.000000129 -0.000032410 -0.000010041 5 1 0.000007203 0.000000423 -0.000013034 6 6 -0.000173953 0.000016411 -0.000114358 7 1 -0.000004761 -0.000018780 -0.000016797 8 1 -0.000021852 -0.000040282 -0.000025361 9 6 0.000020463 0.000063225 -0.000224874 10 1 0.000005546 0.000015999 0.000014109 11 6 0.000167024 -0.000025431 0.000075368 12 6 -0.000173698 0.000032127 0.000111365 13 1 0.000008832 0.000031160 0.000010117 14 1 0.000006590 -0.000002348 0.000013152 15 1 0.000000279 0.000019406 0.000016757 16 1 -0.000010410 0.000044786 0.000025083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225038 RMS 0.000075849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192244 RMS 0.000051230 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01694 0.00388 0.00779 0.00982 0.01779 Eigenvalues --- 0.01803 0.01968 0.02024 0.02311 0.02423 Eigenvalues --- 0.02423 0.02580 0.02672 0.03014 0.03613 Eigenvalues --- 0.03740 0.08122 0.10554 0.10761 0.10962 Eigenvalues --- 0.11364 0.11540 0.11571 0.11782 0.14189 Eigenvalues --- 0.14246 0.16185 0.19235 0.34877 0.35175 Eigenvalues --- 0.35588 0.36338 0.36420 0.37767 0.38132 Eigenvalues --- 0.38245 0.38916 0.39465 0.40044 0.45894 Eigenvalues --- 0.52878 0.552241000.000001000.000001000.00000 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 0.00107 -0.07847 0.07075 0.15373 -0.15751 R6 R7 R8 R9 R10 1 0.03461 -0.00664 -0.00782 0.15373 0.37994 R11 R12 R13 R14 R15 1 0.24075 0.14964 0.24075 0.14964 0.00641 R16 R17 R18 R19 R20 1 0.00625 -0.15751 -0.37859 -0.26536 -0.12992 R21 R22 R23 R24 R25 1 -0.26536 0.03461 -0.12992 0.00107 -0.07847 R26 R27 R28 R29 R30 1 0.07075 -0.00664 -0.00782 0.00641 0.00625 A1 A2 A3 A4 A5 1 0.01042 -0.01108 -0.00283 0.04875 0.05330 A6 A7 A8 A9 A10 1 0.03127 -0.04774 -0.05029 -0.03270 0.01042 A11 A12 A13 A14 A15 1 -0.01108 -0.00283 0.04875 0.05330 0.03127 A16 A17 A18 D1 D2 1 -0.04774 -0.05029 -0.03270 -0.12407 0.11714 D3 D4 D5 D6 D7 1 -0.13659 0.10462 -0.12851 0.10874 -0.12052 D8 D9 D10 D11 D12 1 0.11674 -0.12408 0.11713 -0.13659 0.10462 D13 D14 D15 D16 1 -0.12851 0.10874 -0.12052 0.11674 RFO step: Lambda0=5.418727966D-12 Lambda=-7.00295161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058965 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00001 0.00000 -0.00004 -0.00004 2.06023 R2 2.65843 0.00018 0.00000 0.00031 0.00031 2.65874 R3 2.65839 0.00019 0.00000 0.00025 0.00025 2.65864 R4 5.12839 0.00006 0.00000 0.00151 0.00151 5.12990 R5 5.12841 0.00003 0.00000 0.00110 0.00110 5.12950 R6 5.33073 0.00003 0.00000 0.00150 0.00150 5.33223 R7 2.05727 0.00000 0.00000 0.00000 0.00000 2.05728 R8 2.05556 0.00001 0.00000 0.00000 0.00000 2.05555 R9 5.12839 0.00006 0.00000 0.00151 0.00151 5.12990 R10 3.84351 -0.00004 0.00000 0.00180 0.00180 3.84530 R11 4.70675 0.00000 0.00000 0.00211 0.00211 4.70887 R12 4.55016 0.00000 0.00000 0.00098 0.00098 4.55114 R13 4.70675 0.00000 0.00000 0.00211 0.00211 4.70887 R14 4.55016 0.00000 0.00000 0.00098 0.00098 4.55114 R15 2.05729 0.00001 0.00000 -0.00001 -0.00001 2.05728 R16 2.05549 0.00000 0.00000 0.00003 0.00003 2.05552 R17 5.12841 0.00003 0.00000 0.00110 0.00110 5.12950 R18 3.84319 -0.00004 0.00000 0.00195 0.00195 3.84515 R19 4.70690 -0.00002 0.00000 0.00168 0.00168 4.70857 R20 4.54892 0.00004 0.00000 0.00273 0.00273 4.55165 R21 4.70690 -0.00002 0.00000 0.00168 0.00168 4.70857 R22 5.33073 0.00003 0.00000 0.00150 0.00150 5.33223 R23 4.54892 0.00004 0.00000 0.00273 0.00273 4.55165 R24 2.06027 -0.00001 0.00000 -0.00004 -0.00004 2.06023 R25 2.65843 0.00018 0.00000 0.00031 0.00031 2.65874 R26 2.65839 0.00019 0.00000 0.00025 0.00025 2.65864 R27 2.05727 0.00000 0.00000 0.00000 0.00000 2.05728 R28 2.05556 0.00001 0.00000 0.00000 0.00000 2.05555 R29 2.05729 0.00001 0.00000 -0.00001 -0.00001 2.05728 R30 2.05549 0.00000 0.00000 0.00003 0.00003 2.05552 A1 2.05482 0.00000 0.00000 0.00006 0.00006 2.05487 A2 2.05477 0.00000 0.00000 0.00008 0.00008 2.05486 A3 2.11111 0.00001 0.00000 0.00005 0.00005 2.11116 A4 2.07513 -0.00001 0.00000 0.00002 0.00002 2.07515 A5 2.07184 0.00000 0.00000 0.00003 0.00003 2.07187 A6 1.97657 -0.00001 0.00000 0.00006 0.00006 1.97663 A7 2.07512 0.00000 0.00000 -0.00005 -0.00005 2.07507 A8 2.07182 0.00001 0.00000 0.00008 0.00008 2.07190 A9 1.97665 -0.00001 0.00000 -0.00007 -0.00007 1.97657 A10 2.05482 0.00000 0.00000 0.00006 0.00006 2.05487 A11 2.05477 0.00000 0.00000 0.00008 0.00008 2.05486 A12 2.11111 0.00001 0.00000 0.00005 0.00005 2.11116 A13 2.07513 -0.00001 0.00000 0.00002 0.00002 2.07515 A14 2.07184 0.00000 0.00000 0.00003 0.00003 2.07187 A15 1.97657 -0.00001 0.00000 0.00006 0.00006 1.97663 A16 2.07512 0.00000 0.00000 -0.00005 -0.00005 2.07507 A17 2.07182 0.00001 0.00000 0.00008 0.00008 2.07190 A18 1.97665 -0.00001 0.00000 -0.00007 -0.00007 1.97657 D1 0.33912 0.00000 0.00000 -0.00001 -0.00001 0.33911 D2 2.86493 -0.00002 0.00000 0.00021 0.00021 2.86514 D3 3.09995 0.00004 0.00000 0.00055 0.00055 3.10050 D4 -0.65742 0.00002 0.00000 0.00077 0.00077 -0.65666 D5 -0.33936 -0.00001 0.00000 0.00017 0.00017 -0.33919 D6 -2.86530 0.00000 0.00000 0.00028 0.00028 -2.86502 D7 -3.10020 -0.00005 0.00000 -0.00038 -0.00038 -3.10058 D8 0.65705 -0.00004 0.00000 -0.00027 -0.00027 0.65677 D9 0.33912 0.00000 0.00000 -0.00001 -0.00001 0.33911 D10 2.86493 -0.00002 0.00000 0.00021 0.00021 2.86514 D11 3.09995 0.00004 0.00000 0.00055 0.00055 3.10050 D12 -0.65742 0.00002 0.00000 0.00077 0.00077 -0.65666 D13 -0.33936 -0.00001 0.00000 0.00017 0.00017 -0.33919 D14 -2.86530 0.00000 0.00000 0.00028 0.00028 -2.86502 D15 -3.10020 -0.00005 0.00000 -0.00038 -0.00038 -3.10058 D16 0.65705 -0.00004 0.00000 -0.00027 -0.00027 0.65677 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-3.501387D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4068 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.4068 -DE/DX = 0.0002 ! ! R4 R(1,11) 2.7138 -DE/DX = 0.0001 ! ! R5 R(1,12) 2.7138 -DE/DX = 0.0 ! ! R6 R(1,16) 2.8209 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0878 -DE/DX = 0.0 ! ! R9 R(3,9) 2.7138 -DE/DX = 0.0001 ! ! R10 R(3,11) 2.0339 -DE/DX = 0.0 ! ! R11 R(3,13) 2.4907 -DE/DX = 0.0 ! ! R12 R(3,14) 2.4078 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4907 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R17 R(6,9) 2.7138 -DE/DX = 0.0 ! ! R18 R(6,12) 2.0337 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4908 -DE/DX = 0.0 ! ! R20 R(6,16) 2.4072 -DE/DX = 0.0 ! ! R21 R(7,12) 2.4908 -DE/DX = 0.0 ! ! R22 R(8,9) 2.8209 -DE/DX = 0.0 ! ! R23 R(8,12) 2.4072 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R25 R(9,11) 1.4068 -DE/DX = 0.0002 ! ! R26 R(9,12) 1.4068 -DE/DX = 0.0002 ! ! R27 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R28 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R30 R(12,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7323 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7299 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9579 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8961 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7077 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.249 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8958 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.7068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.2535 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.7323 -DE/DX = 0.0 ! ! A11 A(10,9,12) 117.7299 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.9579 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8961 -DE/DX = 0.0 ! ! A14 A(9,11,14) 118.7077 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.249 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8958 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.7068 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.2535 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.43 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.1485 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.614 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -37.6676 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -19.4439 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.1696 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.6284 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 37.646 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 19.43 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 164.1485 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 177.614 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -37.6676 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -19.4439 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.1696 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.6284 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 37.646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013568 0.021103 -0.008126 2 1 0 0.003360 0.014741 1.082055 3 6 0 1.263541 0.081428 -0.650742 4 1 0 2.155742 -0.198405 -0.093197 5 1 0 1.320624 -0.171127 -1.707229 6 6 0 -1.161107 0.420054 -0.671407 7 1 0 -2.105072 0.396430 -0.129582 8 1 0 -1.267345 0.190646 -1.729338 9 6 0 0.370242 2.480630 -1.551125 10 1 0 0.380582 2.486974 -2.641305 11 6 0 1.544862 2.081797 -0.887631 12 6 0 -0.879812 2.420208 -0.908724 13 1 0 2.488875 2.105266 -1.429365 14 1 0 1.651076 2.311553 0.170262 15 1 0 -1.771924 2.700175 -1.466359 16 1 0 -0.937014 2.672435 0.147800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090248 0.000000 3 C 1.406778 2.143615 0.000000 4 H 2.155071 2.461585 1.088663 0.000000 5 H 2.152277 3.090281 1.087753 1.817489 0.000000 6 C 1.406757 2.143569 2.448267 3.423202 2.753436 7 H 2.155055 2.461552 3.423213 4.302289 3.813985 8 H 2.152221 3.090237 2.753303 3.813901 2.613226 9 C 2.925292 3.626134 2.713825 3.534232 2.821243 10 H 3.626134 4.485269 3.244782 4.105521 2.970131 11 C 2.713825 3.244782 2.033896 2.490707 2.407839 12 C 2.713837 3.244914 3.182830 4.091065 3.492069 13 H 3.534232 4.105521 2.490707 2.683882 2.573711 14 H 2.821243 2.970131 2.407839 2.573711 3.130155 15 H 3.534382 4.105801 4.091102 5.070888 4.226849 16 H 2.820900 2.969928 3.491909 4.226694 4.077242 6 7 8 9 10 6 C 0.000000 7 H 1.088670 0.000000 8 H 1.087719 1.817513 0.000000 9 C 2.713837 3.534382 2.820900 0.000000 10 H 3.244914 4.105801 2.969928 1.090248 0.000000 11 C 3.182830 4.091102 3.491909 1.406778 2.143615 12 C 2.033731 2.490783 2.407184 1.406757 2.143569 13 H 4.091065 5.070888 4.226694 2.155071 2.461585 14 H 3.492069 4.226849 4.077242 2.152277 3.090281 15 H 2.490783 2.684251 2.573227 2.155055 2.461552 16 H 2.407184 2.573227 3.129224 2.152221 3.090237 11 12 13 14 15 11 C 0.000000 12 C 2.448267 0.000000 13 H 1.088663 3.423202 0.000000 14 H 1.087753 2.753436 1.817489 0.000000 15 H 3.423213 1.088670 4.302289 3.813985 0.000000 16 H 2.753303 1.087719 3.813901 2.613226 1.817513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437703 -0.000021 -0.268971 2 1 0 1.839837 -0.000088 -1.282345 3 6 0 0.984331 -1.224120 0.255492 4 1 0 1.326783 -2.151166 -0.201125 5 1 0 0.827119 -1.306564 1.328662 6 6 0 0.984308 1.224147 0.255253 7 1 0 1.326929 2.151123 -0.201395 8 1 0 0.826763 1.306662 1.328335 9 6 0 -1.437703 -0.000021 0.268971 10 1 0 -1.839837 -0.000088 1.282345 11 6 0 -0.984331 -1.224120 -0.255492 12 6 0 -0.984308 1.224147 -0.255253 13 1 0 -1.326783 -2.151166 0.201125 14 1 0 -0.827119 -1.306564 -1.328662 15 1 0 -1.326929 2.151123 0.201395 16 1 0 -0.826763 1.306662 -1.328335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761528 3.9405615 2.4034097 ********************************************************************** 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 -- -10.18280 -10.18280 -10.18277 -10.18276 -10.16809 Alpha occ. eigenvalues -- -10.16809 -0.80653 -0.75369 -0.69802 -0.63532 Alpha occ. eigenvalues -- -0.55682 -0.54372 -0.47225 -0.45394 -0.43436 Alpha occ. eigenvalues -- -0.40689 -0.37416 -0.35985 -0.35793 -0.35362 Alpha occ. eigenvalues -- -0.33594 -0.25303 -0.19967 Alpha virt. eigenvalues -- -0.00254 0.04738 0.10965 0.11101 0.12954 Alpha virt. eigenvalues -- 0.14065 0.14953 0.15434 0.18827 0.18926 Alpha virt. eigenvalues -- 0.19794 0.19834 0.22212 0.31021 0.31537 Alpha virt. eigenvalues -- 0.35606 0.35833 0.52188 0.53340 0.54034 Alpha virt. eigenvalues -- 0.55072 0.57940 0.58702 0.61918 0.66415 Alpha virt. eigenvalues -- 0.66825 0.67401 0.68271 0.75757 0.75817 Alpha virt. eigenvalues -- 0.80373 0.82197 0.83408 0.85803 0.86428 Alpha virt. eigenvalues -- 0.88576 0.91681 0.95302 0.96658 0.98292 Alpha virt. eigenvalues -- 0.98899 0.99558 1.05754 1.13963 1.22404 Alpha virt. eigenvalues -- 1.23851 1.25229 1.29029 1.41604 1.51132 Alpha virt. eigenvalues -- 1.84581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889615 0.380901 0.522721 -0.028874 -0.037803 0.522721 2 H 0.380901 0.618164 -0.051105 -0.007052 0.005265 -0.051112 3 C 0.522721 -0.051105 5.103153 0.359120 0.378859 -0.054984 4 H -0.028874 -0.007052 0.359120 0.594017 -0.042278 0.005440 5 H -0.037803 0.005265 0.378859 -0.042278 0.588968 -0.007509 6 C 0.522721 -0.051112 -0.054984 0.005440 -0.007509 5.103231 7 H -0.028874 -0.007051 0.005440 -0.000210 -0.000067 0.359128 8 H -0.037807 0.005266 -0.007506 -0.000068 0.004515 0.378865 9 C -0.053957 -0.000459 -0.039239 0.002013 -0.007252 -0.039255 10 H -0.000459 0.000027 -0.000982 -0.000039 0.001399 -0.000984 11 C -0.039239 -0.000982 0.136631 -0.009132 -0.021192 -0.022194 12 C -0.039255 -0.000984 -0.022194 0.000543 -0.000282 0.136635 13 H 0.002013 -0.000039 -0.009132 -0.000456 -0.001997 0.000543 14 H -0.007252 0.001399 -0.021192 -0.001997 0.002098 -0.000282 15 H 0.002014 -0.000039 0.000543 -0.000002 -0.000034 -0.009134 16 H -0.007259 0.001400 -0.000281 -0.000034 0.000056 -0.021224 7 8 9 10 11 12 1 C -0.028874 -0.037807 -0.053957 -0.000459 -0.039239 -0.039255 2 H -0.007051 0.005266 -0.000459 0.000027 -0.000982 -0.000984 3 C 0.005440 -0.007506 -0.039239 -0.000982 0.136631 -0.022194 4 H -0.000210 -0.000068 0.002013 -0.000039 -0.009132 0.000543 5 H -0.000067 0.004515 -0.007252 0.001399 -0.021192 -0.000282 6 C 0.359128 0.378865 -0.039255 -0.000984 -0.022194 0.136635 7 H 0.594005 -0.042268 0.002014 -0.000039 0.000543 -0.009134 8 H -0.042268 0.588967 -0.007259 0.001400 -0.000281 -0.021224 9 C 0.002014 -0.007259 4.889615 0.380901 0.522721 0.522721 10 H -0.000039 0.001400 0.380901 0.618164 -0.051105 -0.051112 11 C 0.000543 -0.000281 0.522721 -0.051105 5.103153 -0.054984 12 C -0.009134 -0.021224 0.522721 -0.051112 -0.054984 5.103231 13 H -0.000002 -0.000034 -0.028874 -0.007052 0.359120 0.005440 14 H -0.000034 0.000056 -0.037803 0.005265 0.378859 -0.007509 15 H -0.000454 -0.002001 -0.028874 -0.007051 0.005440 0.359128 16 H -0.002001 0.002102 -0.037807 0.005266 -0.007506 0.378865 13 14 15 16 1 C 0.002013 -0.007252 0.002014 -0.007259 2 H -0.000039 0.001399 -0.000039 0.001400 3 C -0.009132 -0.021192 0.000543 -0.000281 4 H -0.000456 -0.001997 -0.000002 -0.000034 5 H -0.001997 0.002098 -0.000034 0.000056 6 C 0.000543 -0.000282 -0.009134 -0.021224 7 H -0.000002 -0.000034 -0.000454 -0.002001 8 H -0.000034 0.000056 -0.002001 0.002102 9 C -0.028874 -0.037803 -0.028874 -0.037807 10 H -0.007052 0.005265 -0.007051 0.005266 11 C 0.359120 0.378859 0.005440 -0.007506 12 C 0.005440 -0.007509 0.359128 0.378865 13 H 0.594017 -0.042278 -0.000210 -0.000068 14 H -0.042278 0.588968 -0.000067 0.004515 15 H -0.000210 -0.000067 0.594005 -0.042268 16 H -0.000068 0.004515 -0.042268 0.588967 Mulliken atomic charges: 1 1 C -0.039205 2 H 0.106400 3 C -0.299853 4 H 0.129010 5 H 0.137254 6 C -0.299887 7 H 0.129005 8 H 0.137275 9 C -0.039205 10 H 0.106400 11 C -0.299853 12 C -0.299887 13 H 0.129010 14 H 0.137254 15 H 0.129005 16 H 0.137275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067195 2 H 0.000000 3 C -0.033588 4 H 0.000000 5 H 0.000000 6 C -0.033607 7 H 0.000000 8 H 0.000000 9 C 0.067195 10 H 0.000000 11 C -0.033588 12 C -0.033607 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 581.0983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6071 YY= -35.5604 ZZ= -36.4993 XY= 0.0000 XZ= -1.7265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3848 YY= 2.6618 ZZ= 1.7230 XY= 0.0000 XZ= -1.7265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0009 YYZ= 0.0000 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0306 YYYY= -322.0611 ZZZZ= -91.9550 XXXY= 0.0000 XXXZ= -10.9741 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.6403 ZZZY= 0.0000 XXYY= -113.8727 XXZZ= -75.0606 YYZZ= -71.0034 XXYZ= 0.0000 YYXZ= -3.3059 ZZXY= 0.0000 N-N= 2.288954324487D+02 E-N=-1.000662393039D+03 KE= 2.330665746500D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 C,3,B8,1,A7,6,D6,0 H,9,B9,3,A8,1,D7,0 C,9,B10,3,A9,1,D8,0 C,9,B11,3,A10,1,D9,0 H,11,B12,9,A11,3,D10,0 H,11,B13,9,A12,3,D11,0 H,12,B14,9,A13,3,D12,0 H,12,B15,9,A14,3,D13,0 Variables: B1=1.09024761 B2=1.40677794 B3=1.0886628 B4=1.08775308 B5=1.40675708 B6=1.08866973 B7=1.08771949 B8=2.71382488 B9=1.09024761 B10=1.40677794 B11=1.40675708 B12=1.0886628 B13=1.08775308 B14=1.08866972 B15=1.08771949 A1=117.7323455 A2=118.89611943 A3=118.70772965 A4=120.95789727 A5=118.89584086 A6=118.7068278 A7=84.08746591 A8=109.49822863 A9=47.00267525 A10=95.91310777 A11=118.89611961 A12=118.70772965 A13=118.8958408 A14=118.70682755 D1=19.43003468 D2=164.14850586 D3=-37.6675561 D4=-177.62835848 D5=37.64598194 D6=42.48649309 D7=-122.21344115 D8=127.61716795 D9=-0.01018064 D10=110.88444192 D11=-104.39708651 D12=-135.13680819 D13=80.13753279 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C6H10|PCUSER|23-Feb-2009|0||# opt=(calcf c,ts,noeigen) freq rb3lyp/6-31g geom=connectivity||Chair TS Reopt Freq ||0,1|C,0.013568476,0.0211031011,-0.0081263352|H,0.003360104,0.0147411 758,1.0820549174|C,1.2635405134,0.0814277554,-0.6507420963|H,2.1557423 595,-0.1984048921,-0.0931972579|H,1.3206236436,-0.1711272858,-1.707228 8346|C,-1.1611072179,0.4200541149,-0.6714065074|H,-2.1050722402,0.3964 304481,-0.1295820576|H,-1.2673449285,0.1906461025,-1.7293380714|C,0.37 0241956,2.4806304629,-1.5511250858|H,0.3805824014,2.4869739518,-2.6413 052035|C,1.5448617595,2.0817965122,-0.8876313229|C,-0.8798122833,2.420 2080155,-0.9087241057|H,2.4888749422,2.1052660648,-1.429364631|H,1.651 0759814,2.3115527969,0.1702615595|H,-1.7719240666,2.7001754768,-1.4663 588911|H,-0.9370140349,2.6724346227,0.1478000922||Version=IA32W-G03Rev E.01|State=1-A|HF=-234.5054671|RMSD=4.242e-009|RMSF=7.585e-005|Thermal =0.|Dipole=0.0000911,-0.0000127,0.0000008|PG=C01 [X(C6H10)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 15 minutes 2.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 12:14:25 2009. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; ------------------- Chair TS Reopt Freq ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_reopt_freq.chk Charge = 0 Multiplicity = 1 C,0,0.013568476,0.0211031011,-0.0081263352 H,0,0.003360104,0.0147411758,1.0820549174 C,0,1.2635405134,0.0814277554,-0.6507420963 H,0,2.1557423595,-0.1984048921,-0.0931972579 H,0,1.3206236436,-0.1711272858,-1.7072288346 C,0,-1.1611072179,0.4200541149,-0.6714065074 H,0,-2.1050722402,0.3964304481,-0.1295820576 H,0,-1.2673449285,0.1906461025,-1.7293380714 C,0,0.370241956,2.4806304629,-1.5511250858 H,0,0.3805824014,2.4869739518,-2.6413052035 C,0,1.5448617595,2.0817965122,-0.8876313229 C,0,-0.8798122833,2.4202080155,-0.9087241057 H,0,2.4888749422,2.1052660648,-1.429364631 H,0,1.6510759814,2.3115527969,0.1702615595 H,0,-1.7719240666,2.7001754768,-1.4663588911 H,0,-0.9370140349,2.6724346227,0.1478000922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4068 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4068 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7138 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7138 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.8209 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.7138 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0339 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.4907 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.4078 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.4907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4078 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(6,9) 2.7138 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.0337 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.4908 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.4072 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.4908 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.8209 calculate D2E/DX2 analytically ! ! R23 R(8,12) 2.4072 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.4068 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.4068 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7323 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7299 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.9579 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8961 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.7077 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.249 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8958 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.7068 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.2535 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.7323 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.7299 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.9579 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8961 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 118.7077 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.249 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 118.8958 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 118.7068 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.2535 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 19.43 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.1485 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.614 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -37.6676 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -19.4439 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.1696 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.6284 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 37.646 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 19.43 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 164.1485 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 177.614 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -37.6676 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -19.4439 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -164.1696 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -177.6284 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 37.646 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 0.013568 0.021103 -0.008126 2 1 0 0.003360 0.014741 1.082055 3 6 0 1.263541 0.081428 -0.650742 4 1 0 2.155742 -0.198405 -0.093197 5 1 0 1.320624 -0.171127 -1.707229 6 6 0 -1.161107 0.420054 -0.671407 7 1 0 -2.105072 0.396430 -0.129582 8 1 0 -1.267345 0.190646 -1.729338 9 6 0 0.370242 2.480630 -1.551125 10 1 0 0.380582 2.486974 -2.641305 11 6 0 1.544862 2.081797 -0.887631 12 6 0 -0.879812 2.420208 -0.908724 13 1 0 2.488875 2.105266 -1.429365 14 1 0 1.651076 2.311553 0.170262 15 1 0 -1.771924 2.700175 -1.466359 16 1 0 -0.937014 2.672435 0.147800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090248 0.000000 3 C 1.406778 2.143615 0.000000 4 H 2.155071 2.461585 1.088663 0.000000 5 H 2.152277 3.090281 1.087753 1.817489 0.000000 6 C 1.406757 2.143569 2.448267 3.423202 2.753436 7 H 2.155055 2.461552 3.423213 4.302289 3.813985 8 H 2.152221 3.090237 2.753303 3.813901 2.613226 9 C 2.925292 3.626134 2.713825 3.534232 2.821243 10 H 3.626134 4.485269 3.244782 4.105521 2.970131 11 C 2.713825 3.244782 2.033896 2.490707 2.407839 12 C 2.713837 3.244914 3.182830 4.091065 3.492069 13 H 3.534232 4.105521 2.490707 2.683882 2.573711 14 H 2.821243 2.970131 2.407839 2.573711 3.130155 15 H 3.534382 4.105801 4.091102 5.070888 4.226849 16 H 2.820900 2.969928 3.491909 4.226694 4.077242 6 7 8 9 10 6 C 0.000000 7 H 1.088670 0.000000 8 H 1.087719 1.817513 0.000000 9 C 2.713837 3.534382 2.820900 0.000000 10 H 3.244914 4.105801 2.969928 1.090248 0.000000 11 C 3.182830 4.091102 3.491909 1.406778 2.143615 12 C 2.033731 2.490783 2.407184 1.406757 2.143569 13 H 4.091065 5.070888 4.226694 2.155071 2.461585 14 H 3.492069 4.226849 4.077242 2.152277 3.090281 15 H 2.490783 2.684251 2.573227 2.155055 2.461552 16 H 2.407184 2.573227 3.129224 2.152221 3.090237 11 12 13 14 15 11 C 0.000000 12 C 2.448267 0.000000 13 H 1.088663 3.423202 0.000000 14 H 1.087753 2.753436 1.817489 0.000000 15 H 3.423213 1.088670 4.302289 3.813985 0.000000 16 H 2.753303 1.087719 3.813901 2.613226 1.817513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437703 -0.000021 -0.268971 2 1 0 1.839837 -0.000088 -1.282345 3 6 0 0.984331 -1.224120 0.255492 4 1 0 1.326783 -2.151166 -0.201125 5 1 0 0.827119 -1.306564 1.328662 6 6 0 0.984308 1.224147 0.255253 7 1 0 1.326929 2.151123 -0.201395 8 1 0 0.826763 1.306662 1.328335 9 6 0 -1.437703 -0.000021 0.268971 10 1 0 -1.839837 -0.000088 1.282345 11 6 0 -0.984331 -1.224120 -0.255492 12 6 0 -0.984308 1.224147 -0.255253 13 1 0 -1.326783 -2.151166 0.201125 14 1 0 -0.827119 -1.306564 -1.328662 15 1 0 -1.326929 2.151123 0.201395 16 1 0 -0.826763 1.306662 -1.328335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761528 3.9405615 2.4034097 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8954324487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chair_ts_reopt_freq.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= 5707282. SCF Done: E(RB+HF-LYP) = -234.505467149 A.U. after 1 cycles Convg = 0.3208D-09 -V/T = 2.0062 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. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 66.95 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 -- -10.18280 -10.18280 -10.18277 -10.18276 -10.16809 Alpha occ. eigenvalues -- -10.16809 -0.80653 -0.75369 -0.69802 -0.63532 Alpha occ. eigenvalues -- -0.55682 -0.54372 -0.47225 -0.45394 -0.43436 Alpha occ. eigenvalues -- -0.40689 -0.37416 -0.35985 -0.35793 -0.35362 Alpha occ. eigenvalues -- -0.33594 -0.25303 -0.19967 Alpha virt. eigenvalues -- -0.00254 0.04738 0.10965 0.11101 0.12954 Alpha virt. eigenvalues -- 0.14065 0.14953 0.15434 0.18827 0.18926 Alpha virt. eigenvalues -- 0.19794 0.19834 0.22212 0.31021 0.31537 Alpha virt. eigenvalues -- 0.35606 0.35833 0.52188 0.53340 0.54034 Alpha virt. eigenvalues -- 0.55072 0.57940 0.58702 0.61918 0.66415 Alpha virt. eigenvalues -- 0.66825 0.67401 0.68271 0.75757 0.75817 Alpha virt. eigenvalues -- 0.80373 0.82197 0.83408 0.85803 0.86428 Alpha virt. eigenvalues -- 0.88576 0.91681 0.95302 0.96658 0.98292 Alpha virt. eigenvalues -- 0.98899 0.99558 1.05754 1.13963 1.22404 Alpha virt. eigenvalues -- 1.23851 1.25229 1.29029 1.41604 1.51132 Alpha virt. eigenvalues -- 1.84581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889614 0.380901 0.522721 -0.028874 -0.037803 0.522721 2 H 0.380901 0.618164 -0.051105 -0.007052 0.005265 -0.051112 3 C 0.522721 -0.051105 5.103153 0.359120 0.378859 -0.054984 4 H -0.028874 -0.007052 0.359120 0.594017 -0.042278 0.005440 5 H -0.037803 0.005265 0.378859 -0.042278 0.588968 -0.007509 6 C 0.522721 -0.051112 -0.054984 0.005440 -0.007509 5.103231 7 H -0.028874 -0.007051 0.005440 -0.000210 -0.000067 0.359128 8 H -0.037807 0.005266 -0.007506 -0.000068 0.004515 0.378865 9 C -0.053957 -0.000459 -0.039239 0.002013 -0.007252 -0.039255 10 H -0.000459 0.000027 -0.000982 -0.000039 0.001399 -0.000984 11 C -0.039239 -0.000982 0.136631 -0.009132 -0.021192 -0.022194 12 C -0.039255 -0.000984 -0.022194 0.000543 -0.000282 0.136635 13 H 0.002013 -0.000039 -0.009132 -0.000456 -0.001997 0.000543 14 H -0.007252 0.001399 -0.021192 -0.001997 0.002098 -0.000282 15 H 0.002014 -0.000039 0.000543 -0.000002 -0.000034 -0.009134 16 H -0.007259 0.001400 -0.000281 -0.000034 0.000056 -0.021224 7 8 9 10 11 12 1 C -0.028874 -0.037807 -0.053957 -0.000459 -0.039239 -0.039255 2 H -0.007051 0.005266 -0.000459 0.000027 -0.000982 -0.000984 3 C 0.005440 -0.007506 -0.039239 -0.000982 0.136631 -0.022194 4 H -0.000210 -0.000068 0.002013 -0.000039 -0.009132 0.000543 5 H -0.000067 0.004515 -0.007252 0.001399 -0.021192 -0.000282 6 C 0.359128 0.378865 -0.039255 -0.000984 -0.022194 0.136635 7 H 0.594005 -0.042268 0.002014 -0.000039 0.000543 -0.009134 8 H -0.042268 0.588967 -0.007259 0.001400 -0.000281 -0.021224 9 C 0.002014 -0.007259 4.889614 0.380901 0.522721 0.522721 10 H -0.000039 0.001400 0.380901 0.618164 -0.051105 -0.051112 11 C 0.000543 -0.000281 0.522721 -0.051105 5.103153 -0.054984 12 C -0.009134 -0.021224 0.522721 -0.051112 -0.054984 5.103231 13 H -0.000002 -0.000034 -0.028874 -0.007052 0.359120 0.005440 14 H -0.000034 0.000056 -0.037803 0.005265 0.378859 -0.007509 15 H -0.000454 -0.002001 -0.028874 -0.007051 0.005440 0.359128 16 H -0.002001 0.002102 -0.037807 0.005266 -0.007506 0.378865 13 14 15 16 1 C 0.002013 -0.007252 0.002014 -0.007259 2 H -0.000039 0.001399 -0.000039 0.001400 3 C -0.009132 -0.021192 0.000543 -0.000281 4 H -0.000456 -0.001997 -0.000002 -0.000034 5 H -0.001997 0.002098 -0.000034 0.000056 6 C 0.000543 -0.000282 -0.009134 -0.021224 7 H -0.000002 -0.000034 -0.000454 -0.002001 8 H -0.000034 0.000056 -0.002001 0.002102 9 C -0.028874 -0.037803 -0.028874 -0.037807 10 H -0.007052 0.005265 -0.007051 0.005266 11 C 0.359120 0.378859 0.005440 -0.007506 12 C 0.005440 -0.007509 0.359128 0.378865 13 H 0.594017 -0.042278 -0.000210 -0.000068 14 H -0.042278 0.588968 -0.000067 0.004515 15 H -0.000210 -0.000067 0.594005 -0.042268 16 H -0.000068 0.004515 -0.042268 0.588967 Mulliken atomic charges: 1 1 C -0.039205 2 H 0.106400 3 C -0.299853 4 H 0.129010 5 H 0.137254 6 C -0.299887 7 H 0.129005 8 H 0.137275 9 C -0.039205 10 H 0.106400 11 C -0.299853 12 C -0.299887 13 H 0.129010 14 H 0.137254 15 H 0.129005 16 H 0.137275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067195 2 H 0.000000 3 C -0.033588 4 H 0.000000 5 H 0.000000 6 C -0.033607 7 H 0.000000 8 H 0.000000 9 C 0.067195 10 H 0.000000 11 C -0.033588 12 C -0.033607 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.178935 2 H 0.010510 3 C 0.103479 4 H 0.001701 5 H -0.020951 6 C 0.103430 7 H 0.001701 8 H -0.020936 9 C -0.178935 10 H 0.010510 11 C 0.103479 12 C 0.103430 13 H 0.001701 14 H -0.020951 15 H 0.001701 16 H -0.020936 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168425 2 H 0.000000 3 C 0.084229 4 H 0.000000 5 H 0.000000 6 C 0.084196 7 H 0.000000 8 H 0.000000 9 C -0.168425 10 H 0.000000 11 C 0.084229 12 C 0.084196 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.0983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6071 YY= -35.5604 ZZ= -36.4993 XY= 0.0000 XZ= -1.7265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3848 YY= 2.6618 ZZ= 1.7230 XY= 0.0000 XZ= -1.7265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0009 YYZ= 0.0000 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0306 YYYY= -322.0611 ZZZZ= -91.9550 XXXY= 0.0000 XXXZ= -10.9741 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.6403 ZZZY= 0.0000 XXYY= -113.8727 XXZZ= -75.0606 YYZZ= -71.0034 XXYZ= 0.0000 YYXZ= -3.3059 ZZXY= 0.0000 N-N= 2.288954324487D+02 E-N=-1.000662392833D+03 KE= 2.330665745861D+02 Exact polarizability: 71.106 0.000 76.827 -6.029 0.000 52.924 Approx polarizability: 124.223 0.000 122.216 -14.123 0.000 76.163 Full mass-weighted force constant matrix: Low frequencies --- -561.9180 -0.0005 0.0005 0.0006 17.3285 21.6714 Low frequencies --- 38.9938 191.8624 260.2791 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9888803 1.7154418 0.4729403 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 -- -561.9180 191.8624 260.2547 Red. masses -- 10.2923 2.1902 8.0052 Frc consts -- 1.9147 0.0475 0.3195 IR Inten -- 0.0371 0.7348 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.15 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.03 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.15 -0.02 0.00 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 -0.12 0.03 -0.02 -0.16 0.20 0.15 0.14 0.04 0.03 6 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.15 -0.02 0.00 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.12 0.03 0.02 0.17 0.20 -0.15 0.14 -0.04 0.03 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.15 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.21 0.00 -0.15 0.00 0.00 11 6 -0.45 0.03 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 12 6 0.45 0.03 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 13 1 -0.15 -0.02 0.00 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 14 1 0.12 0.03 0.02 0.16 0.20 -0.15 -0.14 0.04 -0.03 15 1 0.15 -0.02 0.00 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.12 0.03 -0.02 -0.17 0.20 0.15 -0.14 -0.04 -0.03 4 5 6 A A A Frequencies -- 381.1737 382.4298 448.9807 Red. masses -- 4.2992 1.9534 1.7952 Frc consts -- 0.3680 0.1683 0.2132 IR Inten -- 0.0011 3.4079 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.08 0.00 0.14 -0.03 0.00 -0.11 2 1 0.01 0.10 0.01 0.37 0.00 0.26 -0.17 0.00 -0.16 3 6 -0.19 0.17 -0.04 -0.04 -0.05 -0.06 -0.01 0.08 0.07 4 1 -0.16 0.14 0.05 0.03 0.02 -0.16 -0.06 -0.04 0.27 5 1 -0.26 0.23 -0.05 -0.18 -0.24 -0.10 -0.03 0.34 0.08 6 6 0.19 0.17 0.04 -0.05 0.05 -0.06 -0.01 -0.08 0.07 7 1 0.16 0.14 -0.05 0.03 -0.02 -0.16 -0.06 0.04 0.27 8 1 0.25 0.24 0.04 -0.18 0.24 -0.10 -0.03 -0.34 0.08 9 6 0.00 -0.12 0.00 0.08 0.00 0.14 0.03 0.00 0.11 10 1 0.01 -0.10 0.01 0.37 0.00 0.26 0.17 0.00 0.16 11 6 -0.19 -0.17 -0.04 -0.04 0.05 -0.06 0.01 0.08 -0.07 12 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.01 -0.08 -0.07 13 1 -0.16 -0.14 0.05 0.03 -0.02 -0.16 0.06 -0.04 -0.27 14 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.10 0.03 0.34 -0.08 15 1 0.16 -0.14 -0.05 0.03 0.02 -0.16 0.06 0.04 -0.27 16 1 0.25 -0.24 0.04 -0.18 -0.24 -0.10 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 487.5119 511.7299 791.2831 Red. masses -- 1.5434 2.6684 1.3785 Frc consts -- 0.2161 0.4117 0.5085 IR Inten -- 0.7502 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.04 0.23 0.00 -0.03 -0.11 0.00 -0.05 2 1 -0.36 0.00 -0.07 0.57 0.00 0.11 0.42 0.00 0.16 3 6 0.05 -0.07 0.00 -0.04 0.06 -0.07 0.01 -0.03 -0.02 4 1 0.00 0.03 -0.24 -0.05 -0.01 0.06 0.30 -0.01 0.16 5 1 0.20 -0.27 0.01 -0.09 0.16 -0.07 -0.14 0.06 -0.04 6 6 0.05 0.07 0.00 -0.04 -0.06 -0.07 0.01 0.03 -0.02 7 1 0.00 -0.03 -0.24 -0.05 0.01 0.06 0.30 0.01 0.16 8 1 0.20 0.27 0.01 -0.09 -0.16 -0.07 -0.14 -0.06 -0.04 9 6 -0.10 0.00 0.04 -0.23 0.00 0.03 0.11 0.00 0.05 10 1 -0.36 0.00 -0.07 -0.57 0.00 -0.11 -0.42 0.00 -0.16 11 6 0.05 0.07 0.00 0.04 0.06 0.07 -0.01 -0.03 0.02 12 6 0.05 -0.07 0.00 0.04 -0.06 0.07 -0.01 0.03 0.02 13 1 0.00 -0.03 -0.24 0.05 -0.01 -0.06 -0.30 -0.01 -0.16 14 1 0.20 0.27 0.01 0.09 0.16 0.07 0.14 0.06 0.04 15 1 0.00 0.03 -0.24 0.05 0.01 -0.06 -0.30 0.01 -0.16 16 1 0.20 -0.27 0.01 0.09 -0.16 0.07 0.14 -0.06 0.04 10 11 12 A A A Frequencies -- 808.8152 831.1598 886.4400 Red. masses -- 1.6614 1.1419 1.1052 Frc consts -- 0.6404 0.4648 0.5117 IR Inten -- 131.3984 0.0001 27.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.33 0.00 -0.18 0.00 0.06 0.00 0.00 -0.12 0.00 3 6 -0.04 0.03 0.00 0.02 -0.03 -0.04 0.00 0.03 0.01 4 1 -0.36 -0.03 -0.12 0.22 -0.10 0.25 -0.43 -0.01 -0.20 5 1 0.13 -0.03 0.03 -0.29 0.18 -0.07 -0.11 -0.08 -0.02 6 6 -0.04 -0.03 0.00 -0.02 -0.03 0.04 0.00 0.03 -0.01 7 1 -0.36 0.03 -0.12 -0.22 -0.10 -0.25 0.43 -0.01 0.20 8 1 0.13 0.03 0.03 0.29 0.18 0.07 0.11 -0.08 0.02 9 6 0.15 0.00 0.02 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.33 0.00 -0.18 0.00 -0.06 0.00 0.00 -0.12 0.00 11 6 -0.04 -0.03 0.00 0.02 0.03 -0.04 0.00 0.03 -0.01 12 6 -0.04 0.03 0.00 -0.02 0.03 0.04 0.00 0.03 0.01 13 1 -0.36 0.03 -0.12 0.22 0.10 0.25 0.43 -0.01 0.20 14 1 0.13 0.03 0.03 -0.29 -0.18 -0.07 0.11 -0.08 0.02 15 1 -0.36 -0.03 -0.12 -0.22 0.10 -0.25 -0.43 -0.01 -0.20 16 1 0.13 -0.03 0.03 0.29 -0.18 0.07 -0.11 -0.08 -0.02 13 14 15 A A A Frequencies -- 944.3208 1001.0813 1002.6682 Red. masses -- 1.2836 1.6131 1.1736 Frc consts -- 0.6744 0.9525 0.6951 IR Inten -- 0.0300 0.0000 32.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 -0.01 -0.04 0.00 -0.04 2 1 0.00 -0.17 0.00 0.34 0.00 0.17 0.46 0.00 0.16 3 6 -0.01 0.00 0.08 0.03 0.09 0.02 -0.01 0.04 0.03 4 1 0.10 0.16 -0.18 -0.27 0.12 -0.25 -0.17 0.07 -0.17 5 1 0.27 -0.27 0.10 -0.09 -0.08 -0.02 0.24 -0.06 0.05 6 6 0.01 0.00 -0.08 0.03 -0.09 0.02 -0.01 -0.04 0.03 7 1 -0.10 0.16 0.18 -0.27 -0.12 -0.25 -0.17 -0.07 -0.17 8 1 -0.27 -0.27 -0.10 -0.10 0.08 -0.02 0.24 0.06 0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.01 -0.04 0.00 -0.04 10 1 0.00 -0.17 0.00 -0.34 0.00 -0.17 0.46 0.00 0.16 11 6 0.01 0.00 -0.08 -0.03 0.09 -0.02 -0.01 -0.04 0.03 12 6 -0.01 0.00 0.08 -0.03 -0.09 -0.02 -0.01 0.04 0.03 13 1 -0.10 0.16 0.18 0.27 0.12 0.25 -0.17 -0.07 -0.17 14 1 -0.27 -0.27 -0.10 0.09 -0.08 0.02 0.24 0.06 0.05 15 1 0.10 0.16 -0.18 0.27 -0.12 0.25 -0.17 0.07 -0.17 16 1 0.27 -0.27 0.10 0.10 0.08 0.02 0.24 -0.06 0.05 16 17 18 A A A Frequencies -- 1009.7394 1036.6275 1050.8567 Red. masses -- 1.0586 1.0268 1.6979 Frc consts -- 0.6359 0.6501 1.1047 IR Inten -- 0.0003 0.8582 0.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 1 0.00 -0.26 0.00 0.00 0.17 0.00 0.18 0.00 0.02 3 6 -0.01 0.01 0.03 0.01 -0.01 0.01 0.03 -0.12 0.01 4 1 0.26 0.17 -0.10 -0.20 -0.12 0.07 -0.32 -0.30 0.13 5 1 -0.21 -0.26 -0.02 0.37 0.18 0.08 -0.08 0.05 0.01 6 6 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.03 0.12 0.01 7 1 -0.26 0.17 0.10 0.20 -0.12 -0.07 -0.32 0.30 0.13 8 1 0.21 -0.26 0.02 -0.37 0.18 -0.08 -0.08 -0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 10 1 0.00 0.26 0.00 0.00 0.17 0.00 0.18 0.00 0.02 11 6 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.03 0.12 0.01 12 6 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.03 -0.12 0.01 13 1 0.26 -0.17 -0.10 0.20 -0.12 -0.07 -0.32 0.30 0.13 14 1 -0.21 0.26 -0.02 -0.37 0.18 -0.08 -0.08 -0.05 0.01 15 1 -0.26 -0.17 0.10 -0.20 -0.12 0.07 -0.32 -0.30 0.13 16 1 0.21 0.26 0.02 0.37 0.18 0.08 -0.08 0.05 0.01 19 20 21 A A A Frequencies -- 1059.2238 1113.0424 1126.9069 Red. masses -- 1.3265 1.1847 1.2351 Frc consts -- 0.8769 0.8648 0.9241 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.05 0.00 0.01 -0.30 0.00 -0.09 0.00 -0.03 0.00 3 6 -0.02 0.08 0.00 0.02 0.04 -0.04 0.07 0.02 0.02 4 1 0.34 0.25 -0.07 0.10 0.07 -0.02 -0.33 -0.07 -0.09 5 1 0.23 -0.03 0.03 -0.41 0.00 -0.12 -0.34 -0.06 -0.05 6 6 -0.02 -0.08 0.00 0.02 -0.04 -0.04 -0.07 0.02 -0.02 7 1 0.34 -0.25 -0.07 0.10 -0.07 -0.02 0.33 -0.07 0.09 8 1 0.23 0.03 0.03 -0.41 0.00 -0.12 0.34 -0.06 0.05 9 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 0.05 0.00 -0.01 0.30 0.00 0.09 0.00 0.03 0.00 11 6 0.02 0.08 0.00 -0.02 0.04 0.04 0.07 -0.02 0.02 12 6 0.02 -0.08 0.00 -0.02 -0.04 0.04 -0.07 -0.02 -0.02 13 1 -0.34 0.25 0.07 -0.10 0.07 0.02 -0.33 0.07 -0.09 14 1 -0.23 -0.03 -0.03 0.41 0.00 0.12 -0.34 0.06 -0.05 15 1 -0.34 -0.25 0.07 -0.10 -0.07 0.02 0.33 0.07 0.09 16 1 -0.23 0.03 -0.03 0.41 0.00 0.12 0.34 0.06 0.05 22 23 24 A A A Frequencies -- 1153.1993 1287.5492 1287.6922 Red. masses -- 1.4028 1.9862 1.4210 Frc consts -- 1.0991 1.9400 1.3883 IR Inten -- 2.5096 0.0048 0.8897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.07 -0.01 0.15 0.00 0.09 0.01 2 1 -0.04 0.00 -0.01 -0.05 -0.05 0.17 0.00 0.56 0.01 3 6 0.07 0.06 0.03 0.03 0.02 -0.09 0.00 -0.05 0.05 4 1 -0.20 0.06 -0.16 -0.10 -0.07 0.04 -0.10 -0.08 0.03 5 1 -0.40 -0.09 -0.07 0.19 0.42 -0.03 -0.15 -0.18 0.02 6 6 0.07 -0.06 0.03 0.03 -0.01 -0.08 0.00 -0.05 -0.06 7 1 -0.20 -0.06 -0.16 -0.11 0.09 0.05 0.09 -0.07 -0.03 8 1 -0.40 0.09 -0.07 0.16 -0.38 -0.03 0.17 -0.23 -0.03 9 6 -0.03 0.00 -0.01 0.07 -0.01 -0.15 0.00 0.09 -0.01 10 1 -0.04 0.00 -0.01 0.05 -0.05 -0.17 0.00 0.56 -0.01 11 6 0.07 -0.06 0.03 -0.03 0.02 0.09 0.00 -0.05 -0.05 12 6 0.07 0.06 0.03 -0.03 -0.01 0.08 0.00 -0.05 0.06 13 1 -0.20 -0.06 -0.16 0.10 -0.07 -0.04 0.10 -0.08 -0.03 14 1 -0.40 0.09 -0.07 -0.19 0.42 0.03 0.15 -0.18 -0.02 15 1 -0.20 0.06 -0.16 0.11 0.09 -0.05 -0.09 -0.07 0.03 16 1 -0.40 -0.09 -0.07 -0.16 -0.38 0.03 -0.17 -0.23 0.03 25 26 27 A A A Frequencies -- 1310.4554 1324.4252 1467.6014 Red. masses -- 2.0760 1.2775 1.4098 Frc consts -- 2.1005 1.3203 1.7891 IR Inten -- 1.0414 0.0000 2.3121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 2 1 -0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 3 6 0.05 0.03 -0.08 0.03 0.04 -0.05 0.02 -0.01 -0.02 4 1 -0.19 -0.07 -0.01 -0.04 0.02 -0.05 -0.11 -0.20 0.24 5 1 0.11 0.39 -0.05 0.07 0.19 -0.04 0.02 -0.18 -0.02 6 6 0.05 -0.03 -0.08 -0.03 0.04 0.05 -0.02 -0.01 0.02 7 1 -0.19 0.07 -0.01 0.04 0.02 0.05 0.11 -0.20 -0.24 8 1 0.11 -0.39 -0.05 -0.07 0.19 0.04 -0.02 -0.18 0.02 9 6 -0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 10 1 -0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 11 6 0.05 -0.03 -0.08 0.03 -0.04 -0.05 -0.02 -0.01 0.02 12 6 0.05 0.03 -0.08 -0.03 -0.04 0.05 0.02 -0.01 -0.02 13 1 -0.19 0.07 -0.01 -0.04 -0.02 -0.05 0.11 -0.20 -0.24 14 1 0.11 -0.39 -0.05 0.07 -0.19 -0.04 -0.02 -0.18 0.02 15 1 -0.19 -0.07 -0.01 0.04 -0.02 0.05 -0.11 -0.20 0.24 16 1 0.11 0.39 -0.05 -0.07 -0.19 0.04 0.02 -0.18 -0.02 28 29 30 A A A Frequencies -- 1493.5326 1560.5328 1560.7514 Red. masses -- 1.2182 1.2434 1.2292 Frc consts -- 1.6010 1.7840 1.7641 IR Inten -- 0.0000 7.8687 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.02 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 3 6 0.01 0.00 0.02 0.01 0.06 -0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.30 -0.07 -0.15 0.32 0.06 0.15 -0.33 5 1 -0.08 0.27 0.02 0.08 -0.32 -0.05 -0.08 0.32 0.05 6 6 -0.01 0.00 -0.02 0.01 -0.06 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.30 -0.07 0.15 0.32 0.06 -0.15 -0.33 8 1 0.08 0.27 -0.02 0.08 0.32 -0.05 -0.08 -0.32 0.05 9 6 0.00 0.09 0.00 -0.02 0.00 0.02 -0.02 0.00 0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 0.03 -0.02 0.00 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.03 0.01 -0.06 -0.03 12 6 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.01 0.06 -0.03 13 1 0.07 -0.19 -0.30 -0.07 0.15 0.32 -0.06 0.15 0.33 14 1 -0.08 -0.27 0.02 0.08 0.32 -0.05 0.08 0.32 -0.05 15 1 -0.07 -0.19 0.30 -0.07 -0.15 0.32 -0.06 -0.15 0.33 16 1 0.08 -0.27 -0.02 0.08 -0.32 -0.05 0.08 -0.32 -0.05 31 32 33 A A A Frequencies -- 1564.2603 1618.5950 3136.8057 Red. masses -- 1.6266 3.0348 1.0598 Frc consts -- 2.3451 4.6844 6.1439 IR Inten -- 0.3798 0.0000 27.5793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 0.00 -0.23 0.00 0.01 0.00 -0.02 2 1 0.00 0.22 0.00 0.00 0.33 0.00 -0.12 0.00 0.28 3 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 0.03 -0.01 4 1 0.01 -0.07 0.28 -0.03 0.00 0.21 0.12 -0.34 -0.18 5 1 0.11 -0.34 -0.04 0.04 -0.31 -0.07 -0.06 -0.02 0.32 6 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 -0.02 -0.01 7 1 -0.01 -0.07 -0.28 0.03 0.00 -0.21 0.09 0.26 -0.13 8 1 -0.11 -0.34 0.04 -0.04 -0.31 0.07 -0.04 0.01 0.22 9 6 0.00 -0.11 0.00 0.00 0.23 0.00 0.01 0.00 -0.02 10 1 0.00 0.22 0.00 0.00 -0.33 0.00 -0.12 0.00 0.28 11 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.01 12 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 0.02 -0.01 13 1 -0.01 -0.07 -0.28 -0.03 0.00 0.21 0.12 0.34 -0.18 14 1 -0.11 -0.34 0.04 0.04 0.31 -0.07 -0.06 0.02 0.32 15 1 0.01 -0.07 0.28 0.03 0.00 -0.21 0.09 -0.26 -0.13 16 1 0.11 -0.34 -0.04 -0.04 0.31 0.07 -0.04 -0.01 0.22 34 35 36 A A A Frequencies -- 3137.0416 3139.7337 3140.9472 Red. masses -- 1.0585 1.0630 1.0571 Frc consts -- 6.1372 6.1738 6.1446 IR Inten -- 0.5100 0.0356 49.7228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.04 -0.15 0.00 0.37 0.00 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.09 0.26 0.14 0.10 -0.28 -0.15 0.10 -0.28 -0.15 5 1 0.05 0.01 -0.30 -0.05 -0.01 0.26 -0.06 -0.02 0.35 6 6 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 0.12 0.34 -0.18 0.10 0.26 -0.14 -0.11 -0.30 0.16 8 1 -0.06 0.02 0.38 -0.04 0.01 0.24 0.06 -0.02 -0.36 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 0.04 0.15 0.00 -0.37 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 6 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 13 1 -0.09 -0.26 0.14 -0.10 -0.28 0.15 -0.10 -0.28 0.15 14 1 0.05 -0.01 -0.30 0.05 -0.01 -0.26 0.06 -0.02 -0.35 15 1 0.12 -0.34 -0.18 -0.10 0.26 0.14 0.11 -0.30 -0.16 16 1 -0.06 -0.02 0.38 0.04 0.01 -0.24 -0.06 -0.02 0.36 37 38 39 A A A Frequencies -- 3149.7077 3151.6036 3214.5761 Red. masses -- 1.0867 1.0829 1.1139 Frc consts -- 6.3520 6.3373 6.7818 IR Inten -- 23.7854 0.0011 12.6456 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.57 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.03 0.08 0.04 -0.04 0.12 0.06 -0.11 0.31 0.15 5 1 0.04 0.01 -0.22 0.05 0.02 -0.27 -0.06 -0.03 0.34 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.03 -0.08 0.04 -0.04 -0.12 0.06 0.11 0.30 -0.15 8 1 0.04 -0.01 -0.23 0.05 -0.02 -0.27 0.05 -0.03 -0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.57 0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 13 1 -0.03 -0.08 0.04 0.04 0.12 -0.06 0.11 0.31 -0.15 14 1 0.04 -0.01 -0.22 -0.05 0.02 0.27 0.06 -0.03 -0.34 15 1 -0.03 0.08 0.04 0.04 -0.12 -0.06 -0.11 0.30 0.15 16 1 0.04 0.01 -0.23 -0.05 -0.02 0.27 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3218.9603 3219.1290 3222.5188 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.8003 6.7968 6.8040 IR Inten -- 0.0015 0.0243 64.1740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.05 0.00 0.14 0.00 0.00 0.00 0.06 0.00 -0.14 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 4 1 -0.11 0.30 0.14 0.11 -0.30 -0.15 0.10 -0.28 -0.14 5 1 -0.05 -0.03 0.32 0.05 0.03 -0.36 0.05 0.03 -0.34 6 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.11 -0.31 0.15 -0.10 -0.29 0.14 0.10 0.30 -0.14 8 1 -0.06 0.03 0.33 -0.05 0.03 0.35 0.05 -0.03 -0.35 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.05 0.00 -0.14 0.00 0.00 0.00 0.06 0.00 -0.14 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 13 1 0.11 0.30 -0.14 0.11 0.30 -0.15 0.10 0.28 -0.14 14 1 0.05 -0.03 -0.32 0.05 -0.03 -0.36 0.05 -0.03 -0.34 15 1 0.11 -0.31 -0.15 -0.10 0.29 0.14 0.10 -0.30 -0.14 16 1 0.06 0.03 -0.33 -0.05 -0.03 0.35 0.05 0.03 -0.35 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 403.19026 457.99087 750.90869 X 0.99990 0.00000 -0.01419 Y 0.00000 1.00000 0.00000 Z 0.01419 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21482 0.18912 0.11535 Rotational constants (GHZ): 4.47615 3.94056 2.40341 1 imaginary frequencies ignored. Zero-point vibrational energy 374943.9 (Joules/Mol) 89.61375 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.05 374.45 548.42 550.23 645.98 (Kelvin) 701.42 736.26 1138.48 1163.70 1195.85 1275.39 1358.67 1440.33 1442.61 1452.79 1491.47 1511.95 1523.99 1601.42 1621.37 1659.19 1852.49 1852.70 1885.45 1905.55 2111.55 2148.86 2245.26 2245.57 2250.62 2328.79 4513.16 4513.50 4517.37 4519.12 4531.72 4534.45 4625.05 4631.36 4631.60 4636.48 Zero-point correction= 0.142809 (Hartree/Particle) Thermal correction to Energy= 0.148721 Thermal correction to Enthalpy= 0.149665 Thermal correction to Gibbs Free Energy= 0.113881 Sum of electronic and zero-point Energies= -234.362659 Sum of electronic and thermal Energies= -234.356746 Sum of electronic and thermal Enthalpies= -234.355802 Sum of electronic and thermal Free Energies= -234.391586 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.324 23.145 75.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.431 Vibrational 91.546 17.184 9.754 Vibration 1 0.634 1.851 2.210 Vibration 2 0.668 1.745 1.660 Vibration 3 0.751 1.510 1.035 Vibration 4 0.752 1.508 1.030 Vibration 5 0.808 1.363 0.799 Vibration 6 0.843 1.278 0.690 Vibration 7 0.867 1.224 0.629 Q Log10(Q) Ln(Q) Total Bot 0.415486D-52 -52.381443 -120.612731 Total V=0 0.202214D+14 13.305812 30.637765 Vib (Bot) 0.106644D-64 -64.972064 -149.603706 Vib (Bot) 1 0.104244D+01 0.018049 0.041560 Vib (Bot) 2 0.746220D+00 -0.127133 -0.292734 Vib (Bot) 3 0.473950D+00 -0.324268 -0.746654 Vib (Bot) 4 0.471976D+00 -0.326080 -0.750826 Vib (Bot) 5 0.382264D+00 -0.417637 -0.961644 Vib (Bot) 6 0.340844D+00 -0.467444 -1.076330 Vib (Bot) 7 0.317813D+00 -0.497828 -1.146292 Vib (V=0) 0.519029D+01 0.715192 1.646790 Vib (V=0) 1 0.165615D+01 0.219098 0.504493 Vib (V=0) 2 0.139825D+01 0.145583 0.335218 Vib (V=0) 3 0.118893D+01 0.075157 0.173056 Vib (V=0) 4 0.118758D+01 0.074662 0.171915 Vib (V=0) 5 0.112939D+01 0.052842 0.121673 Vib (V=0) 6 0.110512D+01 0.043411 0.099957 Vib (V=0) 7 0.109246D+01 0.038404 0.088429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133298D+06 5.124823 11.800342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001435 -0.000065882 0.000225036 2 1 0.000001190 -0.000016940 -0.000014050 3 6 0.000168850 -0.000021464 -0.000072471 4 1 0.000000129 -0.000032410 -0.000010041 5 1 0.000007203 0.000000422 -0.000013034 6 6 -0.000173950 0.000016410 -0.000114355 7 1 -0.000004761 -0.000018780 -0.000016797 8 1 -0.000021852 -0.000040282 -0.000025362 9 6 0.000020463 0.000063224 -0.000224873 10 1 0.000005546 0.000015999 0.000014110 11 6 0.000167021 -0.000025430 0.000075364 12 6 -0.000173695 0.000032128 0.000111362 13 1 0.000008832 0.000031159 0.000010117 14 1 0.000006591 -0.000002348 0.000013153 15 1 0.000000279 0.000019405 0.000016758 16 1 -0.000010410 0.000044786 0.000025084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225036 RMS 0.000075848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192241 RMS 0.000051229 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 --- -0.02165 0.00397 0.01077 0.01125 0.01795 Eigenvalues --- 0.01877 0.02348 0.02378 0.02762 0.02804 Eigenvalues --- 0.02965 0.03158 0.03332 0.04286 0.04429 Eigenvalues --- 0.04535 0.07235 0.10119 0.10934 0.10970 Eigenvalues --- 0.11437 0.11479 0.11531 0.12043 0.14127 Eigenvalues --- 0.14145 0.16408 0.19216 0.30968 0.32183 Eigenvalues --- 0.32301 0.32855 0.33365 0.34304 0.35081 Eigenvalues --- 0.35292 0.35794 0.36342 0.36643 0.43721 Eigenvalues --- 0.46058 0.468011000.000001000.000001000.00000 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 0.00010 0.09381 -0.09320 -0.14548 0.15260 R6 R7 R8 R9 R10 1 -0.03964 0.01167 0.01052 -0.14548 -0.38057 R11 R12 R13 R14 R15 1 -0.23433 -0.11769 -0.23433 -0.11769 -0.01158 R16 R17 R18 R19 R20 1 -0.01001 0.15260 0.38528 0.23685 0.12764 R21 R22 R23 R24 R25 1 0.23685 -0.03964 0.12764 0.00010 0.09381 R26 R27 R28 R29 R30 1 -0.09320 0.01167 0.01052 -0.01158 -0.01001 A1 A2 A3 A4 A5 1 -0.01453 0.01204 0.00156 -0.05734 -0.05650 A6 A7 A8 A9 A10 1 -0.03030 0.05532 0.05873 0.02807 -0.01453 A11 A12 A13 A14 A15 1 0.01204 0.00156 -0.05734 -0.05650 -0.03030 A16 A17 A18 D1 D2 1 0.05532 0.05873 0.02807 0.13543 -0.12414 D3 D4 D5 D6 D7 1 0.13524 -0.12433 0.13510 -0.12028 0.14088 D8 D9 D10 D11 D12 1 -0.11450 0.13543 -0.12414 0.13524 -0.12433 D13 D14 D15 D16 1 0.13510 -0.12028 0.14088 -0.11450 Angle between quadratic step and forces= 75.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053013 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00001 0.00000 -0.00005 -0.00005 2.06022 R2 2.65843 0.00018 0.00000 0.00037 0.00037 2.65879 R3 2.65839 0.00019 0.00000 0.00041 0.00041 2.65879 R4 5.12839 0.00006 0.00000 0.00149 0.00149 5.12987 R5 5.12841 0.00003 0.00000 0.00146 0.00146 5.12987 R6 5.33073 0.00003 0.00000 0.00150 0.00150 5.33223 R7 2.05727 0.00000 0.00000 0.00001 0.00001 2.05728 R8 2.05556 0.00001 0.00000 0.00000 0.00000 2.05556 R9 5.12839 0.00006 0.00000 0.00149 0.00149 5.12987 R10 3.84351 -0.00004 0.00000 0.00175 0.00175 3.84525 R11 4.70675 0.00000 0.00000 0.00204 0.00204 4.70879 R12 4.55016 0.00000 0.00000 0.00109 0.00109 4.55125 R13 4.70675 0.00000 0.00000 0.00204 0.00204 4.70879 R14 4.55016 0.00000 0.00000 0.00109 0.00109 4.55125 R15 2.05729 0.00001 0.00000 -0.00001 -0.00001 2.05728 R16 2.05549 0.00000 0.00000 0.00007 0.00007 2.05556 R17 5.12841 0.00003 0.00000 0.00146 0.00146 5.12987 R18 3.84319 -0.00004 0.00000 0.00206 0.00206 3.84525 R19 4.70690 -0.00002 0.00000 0.00190 0.00190 4.70879 R20 4.54892 0.00004 0.00000 0.00233 0.00233 4.55125 R21 4.70690 -0.00002 0.00000 0.00190 0.00190 4.70879 R22 5.33073 0.00003 0.00000 0.00150 0.00150 5.33223 R23 4.54892 0.00004 0.00000 0.00233 0.00233 4.55125 R24 2.06027 -0.00001 0.00000 -0.00005 -0.00005 2.06022 R25 2.65843 0.00018 0.00000 0.00037 0.00037 2.65879 R26 2.65839 0.00019 0.00000 0.00041 0.00041 2.65879 R27 2.05727 0.00000 0.00000 0.00001 0.00001 2.05728 R28 2.05556 0.00001 0.00000 0.00000 0.00000 2.05556 R29 2.05729 0.00001 0.00000 -0.00001 -0.00001 2.05728 R30 2.05549 0.00000 0.00000 0.00007 0.00007 2.05556 A1 2.05482 0.00000 0.00000 0.00008 0.00008 2.05490 A2 2.05477 0.00000 0.00000 0.00013 0.00013 2.05490 A3 2.11111 0.00001 0.00000 -0.00002 -0.00002 2.11110 A4 2.07513 -0.00001 0.00000 0.00002 0.00002 2.07515 A5 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 A6 1.97657 -0.00001 0.00000 0.00005 0.00005 1.97662 A7 2.07512 0.00000 0.00000 0.00002 0.00002 2.07515 A8 2.07182 0.00001 0.00000 0.00003 0.00003 2.07185 A9 1.97665 -0.00001 0.00000 -0.00003 -0.00003 1.97662 A10 2.05482 0.00000 0.00000 0.00008 0.00008 2.05490 A11 2.05477 0.00000 0.00000 0.00013 0.00013 2.05490 A12 2.11111 0.00001 0.00000 -0.00002 -0.00002 2.11110 A13 2.07513 -0.00001 0.00000 0.00002 0.00002 2.07515 A14 2.07184 0.00000 0.00000 0.00001 0.00001 2.07185 A15 1.97657 -0.00001 0.00000 0.00005 0.00005 1.97662 A16 2.07512 0.00000 0.00000 0.00002 0.00002 2.07515 A17 2.07182 0.00001 0.00000 0.00003 0.00003 2.07185 A18 1.97665 -0.00001 0.00000 -0.00003 -0.00003 1.97662 D1 0.33912 0.00000 0.00000 0.00003 0.00003 0.33914 D2 2.86493 -0.00002 0.00000 0.00018 0.00018 2.86511 D3 3.09995 0.00004 0.00000 0.00063 0.00063 3.10057 D4 -0.65742 0.00002 0.00000 0.00078 0.00078 -0.65664 D5 -0.33936 -0.00001 0.00000 0.00022 0.00022 -0.33914 D6 -2.86530 0.00000 0.00000 0.00019 0.00019 -2.86511 D7 -3.10020 -0.00005 0.00000 -0.00038 -0.00037 -3.10057 D8 0.65705 -0.00004 0.00000 -0.00040 -0.00040 0.65664 D9 0.33912 0.00000 0.00000 0.00003 0.00003 0.33914 D10 2.86493 -0.00002 0.00000 0.00018 0.00018 2.86511 D11 3.09995 0.00004 0.00000 0.00063 0.00063 3.10057 D12 -0.65742 0.00002 0.00000 0.00078 0.00078 -0.65664 D13 -0.33936 -0.00001 0.00000 0.00022 0.00022 -0.33914 D14 -2.86530 0.00000 0.00000 0.00019 0.00019 -2.86511 D15 -3.10020 -0.00005 0.00000 -0.00038 -0.00037 -3.10057 D16 0.65705 -0.00004 0.00000 -0.00040 -0.00040 0.65664 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-3.816215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4068 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.4068 -DE/DX = 0.0002 ! ! R4 R(1,11) 2.7138 -DE/DX = 0.0001 ! ! R5 R(1,12) 2.7138 -DE/DX = 0.0 ! ! R6 R(1,16) 2.8209 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0878 -DE/DX = 0.0 ! ! R9 R(3,9) 2.7138 -DE/DX = 0.0001 ! ! R10 R(3,11) 2.0339 -DE/DX = 0.0 ! ! R11 R(3,13) 2.4907 -DE/DX = 0.0 ! ! R12 R(3,14) 2.4078 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4907 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R17 R(6,9) 2.7138 -DE/DX = 0.0 ! ! R18 R(6,12) 2.0337 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4908 -DE/DX = 0.0 ! ! R20 R(6,16) 2.4072 -DE/DX = 0.0 ! ! R21 R(7,12) 2.4908 -DE/DX = 0.0 ! ! R22 R(8,9) 2.8209 -DE/DX = 0.0 ! ! R23 R(8,12) 2.4072 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R25 R(9,11) 1.4068 -DE/DX = 0.0002 ! ! R26 R(9,12) 1.4068 -DE/DX = 0.0002 ! ! R27 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R28 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R30 R(12,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7323 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7299 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9579 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8961 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7077 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.249 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8958 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.7068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.2535 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.7323 -DE/DX = 0.0 ! ! A11 A(10,9,12) 117.7299 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.9579 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8961 -DE/DX = 0.0 ! ! A14 A(9,11,14) 118.7077 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.249 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8958 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.7068 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.2535 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 19.43 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.1485 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.614 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -37.6676 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -19.4439 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.1696 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.6284 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 37.646 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 19.43 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 164.1485 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 177.614 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -37.6676 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -19.4439 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.1696 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.6284 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 37.646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|23-Feb-2009|0||#N Geom=All Check Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq||Chair TS Reopt F req||0,1|C,0.013568476,0.0211031011,-0.0081263352|H,0.003360104,0.0147 411758,1.0820549174|C,1.2635405134,0.0814277554,-0.6507420963|H,2.1557 423595,-0.1984048921,-0.0931972579|H,1.3206236436,-0.1711272858,-1.707 2288346|C,-1.1611072179,0.4200541149,-0.6714065074|H,-2.1050722402,0.3 964304481,-0.1295820576|H,-1.2673449285,0.1906461025,-1.7293380714|C,0 .370241956,2.4806304629,-1.5511250858|H,0.3805824014,2.4869739518,-2.6 413052035|C,1.5448617595,2.0817965122,-0.8876313229|C,-0.8798122833,2. 4202080155,-0.9087241057|H,2.4888749422,2.1052660648,-1.429364631|H,1. 6510759814,2.3115527969,0.1702615595|H,-1.7719240666,2.7001754768,-1.4 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07536,0.00017370,-0.00003213,-0.00011136,-0.00000883,-0.00003116,-0.00 001012,-0.00000659,0.00000235,-0.00001315,-0.00000028,-0.00001941,-0.0 0001676,0.00001041,-0.00004479,-0.00002508|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 8 minutes 20.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 12:22:45 2009.