Entering Link 1 = C:\G03W\l1.exe PID= 2828. 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 14-Feb-2011 ****************************************** %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_fre q.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) 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=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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 optimisation DFT Calculation B3LYP/6-31G (d) ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.07585 C 1.22444 0. -0.65641 H 2.10698 -0.29217 -0.11463 H 1.25324 -0.25137 -1.70048 C -1.15163 0.41598 -0.65646 H -1.26394 0.18887 -1.7004 H -2.08096 0.44036 -0.1148 C 0.41875 2.39247 -1.54575 H 0.41861 2.39272 -2.62161 C -0.80576 2.39232 -0.88931 H -1.68815 2.68484 -1.43116 H -0.83458 2.64367 0.15473 C 1.57058 1.97666 -0.88961 H 1.68316 2.2032 0.15444 H 2.4998 1.95217 -1.43153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4568 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4568 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3919 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4569 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1955 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1967 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4846 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.011 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8699 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8177 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8508 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0047 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8104 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1879 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1939 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4993 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.999 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.869 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8161 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8664 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0088 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8153 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.089 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5028 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7582 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.828 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.4803 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.1286 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8508 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7975 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.1013 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.4882 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7833 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8298 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 164.4955 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 18.0973 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -35.8237 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 177.7781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 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 1.075848 3 6 0 1.224439 0.000000 -0.656414 4 1 0 2.106980 -0.292172 -0.114628 5 1 0 1.253244 -0.251367 -1.700484 6 6 0 -1.151627 0.415980 -0.656455 7 1 0 -1.263937 0.188867 -1.700397 8 1 0 -2.080965 0.440359 -0.114797 9 6 0 0.418750 2.392470 -1.545753 10 1 0 0.418613 2.392718 -2.621610 11 6 0 -0.805760 2.392317 -0.889308 12 1 0 -1.688149 2.684840 -1.431163 13 1 0 -0.834584 2.643668 0.154731 14 6 0 1.570584 1.976663 -0.889613 15 1 0 1.683159 2.203202 0.154439 16 1 0 2.499802 1.952170 -1.431531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389291 2.121316 0.000000 4 H 2.130228 2.437614 1.076000 0.000000 5 H 2.127311 3.056440 1.074289 1.801519 0.000000 6 C 1.389323 2.121358 2.412204 3.378399 2.705320 7 H 2.127101 3.056263 2.705104 3.756215 2.555388 8 H 2.130143 2.437615 3.378307 4.251527 3.756306 9 C 2.878996 3.573801 2.676560 3.479302 2.776724 10 H 3.573958 4.423972 3.199446 4.042793 2.921690 11 C 2.676434 3.199104 3.146288 4.036170 3.447691 12 H 3.479431 4.042686 4.036306 4.999886 4.164809 13 H 2.776591 2.921296 3.447682 4.164674 4.022696 14 C 2.676815 3.199526 2.020246 2.456814 2.392140 15 H 2.776864 2.921663 2.392071 2.545370 3.106521 16 H 3.479836 4.043133 2.457301 2.631656 2.545941 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075944 1.801363 0.000000 9 C 2.676462 2.776908 3.479504 0.000000 10 H 3.199216 2.921741 4.042735 1.075857 0.000000 11 C 2.019840 2.392276 2.456859 1.389368 2.121311 12 H 2.456777 2.546040 2.631505 2.130172 2.437406 13 H 2.391890 3.106750 2.545719 2.127344 3.056395 14 C 3.146510 3.447911 4.036629 1.389293 2.121309 15 H 3.447858 4.022852 4.165181 2.127253 3.056377 16 H 4.036528 4.165004 5.000279 2.130186 2.437564 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074256 1.801479 0.000000 14 C 2.412422 3.378480 2.705621 0.000000 15 H 2.705530 3.756571 2.555981 1.074262 0.000000 16 H 3.378532 4.251557 3.756665 1.075975 1.801451 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 -1.412489 0.002004 -0.277714 2 1 0 -1.804198 0.002549 -1.279718 3 6 0 -0.975142 1.207489 0.256761 4 1 0 -1.297408 2.127644 -0.198470 5 1 0 -0.820882 1.278999 1.317510 6 6 0 -0.978510 -1.204713 0.256809 7 1 0 -0.824910 -1.276387 1.317601 8 1 0 -1.303911 -2.123878 -0.198060 9 6 0 1.412438 -0.002056 0.277615 10 1 0 1.804356 -0.002779 1.279547 11 6 0 0.974928 -1.207584 -0.256829 12 1 0 1.297565 -2.127650 0.198330 13 1 0 0.820662 -1.279109 -1.317542 14 6 0 0.978766 1.204834 -0.256689 15 1 0 0.824643 1.276869 -1.317394 16 1 0 1.304137 2.123902 0.198470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908237 4.0344135 2.4719691 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7670968625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -234.554475570 A.U. after 13 cycles Convg = 0.5638D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 12 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18065 -10.18064 -10.18063 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16426 -0.80948 -0.75410 -0.69868 -0.63356 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45425 -0.43561 Alpha occ. eigenvalues -- -0.40533 -0.37428 -0.36279 -0.35923 -0.35143 Alpha occ. eigenvalues -- -0.33794 -0.25152 -0.19858 Alpha virt. eigenvalues -- 0.00309 0.05051 0.11107 0.11489 0.13350 Alpha virt. eigenvalues -- 0.14418 0.15285 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22946 0.31503 0.32009 Alpha virt. eigenvalues -- 0.36206 0.36525 0.50413 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52548 0.57459 0.57530 0.60770 0.63208 Alpha virt. eigenvalues -- 0.63414 0.65704 0.67288 0.73342 0.75330 Alpha virt. eigenvalues -- 0.80036 0.81745 0.82560 0.85334 0.87108 Alpha virt. eigenvalues -- 0.87620 0.88491 0.91304 0.95032 0.95384 Alpha virt. eigenvalues -- 0.96032 0.97171 0.99104 1.07657 1.17187 Alpha virt. eigenvalues -- 1.18922 1.22740 1.23604 1.37999 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54298 1.56245 1.56338 1.73336 Alpha virt. eigenvalues -- 1.74441 1.74757 1.79722 1.81814 1.90162 Alpha virt. eigenvalues -- 1.99374 2.02589 2.04841 2.07428 2.08762 Alpha virt. eigenvalues -- 2.10254 2.24514 2.27063 2.27311 2.27780 Alpha virt. eigenvalues -- 2.30191 2.31004 2.33049 2.50879 2.54252 Alpha virt. eigenvalues -- 2.60308 2.60515 2.77893 2.81343 2.86779 Alpha virt. eigenvalues -- 2.89737 4.17397 4.27033 4.28239 4.41862 Alpha virt. eigenvalues -- 4.42274 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786580 0.379954 0.566733 -0.028276 -0.033450 0.566559 2 H 0.379954 0.617810 -0.054902 -0.007554 0.005997 -0.054918 3 C 0.566733 -0.054902 5.088286 0.362197 0.377043 -0.046244 4 H -0.028276 -0.007554 0.362197 0.574632 -0.042439 0.005826 5 H -0.033450 0.005997 0.377043 -0.042439 0.571814 -0.009279 6 C 0.566559 -0.054918 -0.046244 0.005826 -0.009279 5.088273 7 H -0.033461 0.005999 -0.009281 -0.000096 0.005327 0.377041 8 H -0.028275 -0.007553 0.005826 -0.000231 -0.000096 0.362203 9 C -0.052487 -0.000375 -0.038350 0.001939 -0.006989 -0.038346 10 H -0.000374 0.000027 -0.001123 -0.000045 0.001551 -0.001124 11 C -0.038366 -0.001125 -0.023402 0.000595 -0.000206 0.137526 12 H 0.001940 -0.000045 0.000596 -0.000002 -0.000045 -0.008714 13 H -0.006989 0.001553 -0.000205 -0.000045 0.000080 -0.020664 14 C -0.038335 -0.001125 0.137307 -0.008708 -0.020645 -0.023387 15 H -0.006987 0.001551 -0.020644 -0.002029 0.002260 -0.000205 16 H 0.001939 -0.000045 -0.008688 -0.000774 -0.002026 0.000595 7 8 9 10 11 12 1 C -0.033461 -0.028275 -0.052487 -0.000374 -0.038366 0.001940 2 H 0.005999 -0.007553 -0.000375 0.000027 -0.001125 -0.000045 3 C -0.009281 0.005826 -0.038350 -0.001123 -0.023402 0.000596 4 H -0.000096 -0.000231 0.001939 -0.000045 0.000595 -0.000002 5 H 0.005327 -0.000096 -0.006989 0.001551 -0.000206 -0.000045 6 C 0.377041 0.362203 -0.038346 -0.001124 0.137526 -0.008714 7 H 0.571833 -0.042438 -0.006987 0.001552 -0.020650 -0.002026 8 H -0.042438 0.574630 0.001940 -0.000045 -0.008722 -0.000775 9 C -0.006987 0.001940 4.786540 0.379947 0.566568 -0.028271 10 H 0.001552 -0.000045 0.379947 0.617809 -0.054908 -0.007556 11 C -0.020650 -0.008722 0.566568 -0.054908 5.088271 0.362195 12 H -0.002026 -0.000775 -0.028271 -0.007556 0.362195 0.574625 13 H 0.002262 -0.002027 -0.033452 0.005997 0.377043 -0.042434 14 C -0.000206 0.000595 0.566728 -0.054909 -0.046235 0.005824 15 H 0.000080 -0.000045 -0.033453 0.005998 -0.009276 -0.000096 16 H -0.000044 -0.000002 -0.028271 -0.007556 0.005824 -0.000231 13 14 15 16 1 C -0.006989 -0.038335 -0.006987 0.001939 2 H 0.001553 -0.001125 0.001551 -0.000045 3 C -0.000205 0.137307 -0.020644 -0.008688 4 H -0.000045 -0.008708 -0.002029 -0.000774 5 H 0.000080 -0.020645 0.002260 -0.002026 6 C -0.020664 -0.023387 -0.000205 0.000595 7 H 0.002262 -0.000206 0.000080 -0.000044 8 H -0.002027 0.000595 -0.000045 -0.000002 9 C -0.033452 0.566728 -0.033453 -0.028271 10 H 0.005997 -0.054909 0.005998 -0.007556 11 C 0.377043 -0.046235 -0.009276 0.005824 12 H -0.042434 0.005824 -0.000096 -0.000231 13 H 0.571819 -0.009272 0.005322 -0.000096 14 C -0.009272 5.088288 0.377045 0.362201 15 H 0.005322 0.377045 0.571816 -0.042446 16 H -0.000096 0.362201 -0.042446 0.574611 Mulliken atomic charges: 1 1 C -0.036704 2 H 0.114750 3 C -0.335149 4 H 0.145010 5 H 0.151100 6 C -0.335141 7 H 0.151096 8 H 0.145016 9 C -0.036681 10 H 0.114758 11 C -0.335133 12 H 0.145014 13 H 0.151109 14 C -0.335165 15 H 0.151109 16 H 0.145010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078046 2 H 0.000000 3 C -0.039039 4 H 0.000000 5 H 0.000000 6 C -0.039029 7 H 0.000000 8 H 0.000000 9 C 0.078077 10 H 0.000000 11 C -0.039010 12 H 0.000000 13 H 0.000000 14 C -0.039045 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.176951 2 H 0.008531 3 C 0.105039 4 H 0.001612 5 H -0.022453 6 C 0.105187 7 H -0.022494 8 H 0.001564 9 C -0.176802 10 H 0.008506 11 C 0.104956 12 H 0.001591 13 H -0.022458 14 C 0.105003 15 H -0.022456 16 H 0.001623 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168420 2 H 0.000000 3 C 0.084198 4 H 0.000000 5 H 0.000000 6 C 0.084257 7 H 0.000000 8 H 0.000000 9 C -0.168295 10 H 0.000000 11 C 0.084090 12 H 0.000000 13 H 0.000000 14 C 0.084170 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2004 YY= -35.4644 ZZ= -36.1382 XY= 0.0111 XZ= 1.7054 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2661 YY= 2.4699 ZZ= 1.7961 XY= 0.0111 XZ= 1.7054 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= 0.0015 ZZZ= -0.0001 XYY= 0.0012 XXY= -0.0028 XXZ= 0.0019 XZZ= -0.0011 YZZ= 0.0002 YYZ= -0.0005 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6521 YYYY= -312.4112 ZZZZ= -90.7578 XXXY= 0.0723 XXXZ= 10.3601 YYYX= 0.0250 YYYZ= -0.0173 ZZZX= 1.5159 ZZZY= -0.0020 XXYY= -110.9136 XXZZ= -72.9645 YYZZ= -69.1471 XXYZ= -0.0064 YYXZ= 3.5237 ZZXY= 0.0023 N-N= 2.317670968625D+02 E-N=-1.005929407000D+03 KE= 2.325126312761D+02 Exact polarizability: 70.009 0.011 75.254 5.142 -0.008 52.276 Approx polarizability: 124.013 0.001 120.937 11.629 -0.017 77.543 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001650559 -0.009752075 -0.000585981 2 1 0.000204008 0.001155806 0.010096893 3 6 0.003308744 0.006430644 0.001777428 4 1 0.007465343 -0.003836534 0.003917678 5 1 0.000561867 -0.002842017 -0.008830080 6 6 -0.000902516 0.007214739 0.001753278 7 1 -0.001504099 -0.002468393 -0.008873211 8 1 -0.008360708 -0.001048610 0.003941833 9 6 0.001715697 0.009766279 0.000588716 10 1 -0.000200208 -0.001154793 -0.010090827 11 6 -0.003298938 -0.006511799 -0.001793546 12 1 -0.007468885 0.003827417 -0.003912638 13 1 -0.000561271 0.002854605 0.008854232 14 6 0.000857280 -0.007165633 -0.001762887 15 1 0.001499177 0.002484767 0.008851388 16 1 0.008335069 0.001045598 -0.003932278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096893 RMS 0.005239372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012688475 RMS 0.005087725 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02342 0.00519 0.01784 0.01850 0.02083 Eigenvalues --- 0.02196 0.02593 0.02603 0.02918 0.02920 Eigenvalues --- 0.03113 0.03225 0.04929 0.06712 0.07599 Eigenvalues --- 0.09088 0.10631 0.10844 0.11243 0.11733 Eigenvalues --- 0.11982 0.13986 0.14383 0.15194 0.15757 Eigenvalues --- 0.19147 0.20406 0.24254 0.35018 0.35166 Eigenvalues --- 0.36856 0.36879 0.38192 0.38257 0.39601 Eigenvalues --- 0.40376 0.41421 0.41608 0.43990 0.50915 Eigenvalues --- 0.51638 0.525911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.09019 -0.09024 0.01093 0.00961 R6 R7 R8 R9 R10 1 -0.40187 -0.12362 -0.24757 -0.24737 -0.12358 R11 R12 R13 R14 R15 1 -0.00963 -0.01095 0.40190 0.24741 0.12370 R16 R17 R18 R19 R20 1 0.12386 0.24741 0.00000 -0.09022 0.09022 R21 R22 R23 R24 A1 1 -0.01094 -0.00962 0.00962 0.01095 -0.01161 A2 A3 A4 A5 A6 1 0.01163 0.00000 -0.05712 -0.05607 -0.03121 A7 A8 A9 A10 A11 1 0.05614 0.05720 0.03132 0.01161 -0.01163 A12 A13 A14 A15 A16 1 -0.00002 0.05716 0.05613 0.03124 -0.05609 A17 A18 D1 D2 D3 1 -0.05715 -0.03125 0.15459 -0.12020 0.15695 D4 D5 D6 D7 D8 1 -0.11784 -0.12014 0.15452 -0.11788 0.15678 D9 D10 D11 D12 D13 1 0.15455 -0.12021 0.15699 -0.11778 -0.12023 D14 D15 D16 1 0.15457 -0.11805 0.15675 RFO step: Lambda0=2.345864488D-08 Lambda=-4.54027706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02026012 RMS(Int)= 0.00057635 Iteration 2 RMS(Cart)= 0.00039153 RMS(Int)= 0.00035864 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00035864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02614 0.02614 2.05920 R2 2.62538 0.01261 0.00000 0.02873 0.02873 2.65411 R3 2.62544 0.01269 0.00000 0.02869 0.02869 2.65413 R4 2.03334 0.00755 0.00000 0.02399 0.02396 2.05730 R5 2.03011 0.00936 0.00000 0.02489 0.02488 2.05499 R6 3.81771 -0.00165 0.00000 -0.05049 -0.05062 3.76710 R7 4.52036 -0.00021 0.00000 -0.00989 -0.00987 4.51048 R8 4.64363 0.00264 0.00000 0.00933 0.00938 4.65300 R9 4.64270 0.00270 0.00000 0.01011 0.01016 4.65287 R10 4.52049 -0.00020 0.00000 -0.01007 -0.01004 4.51044 R11 2.03003 0.00942 0.00000 0.02497 0.02496 2.05499 R12 2.03324 0.00762 0.00000 0.02409 0.02406 2.05730 R13 3.81694 -0.00167 0.00000 -0.04970 -0.04982 3.76712 R14 4.64264 0.00267 0.00000 0.01023 0.01028 4.65291 R15 4.52002 -0.00021 0.00000 -0.00962 -0.00959 4.51042 R16 4.52075 -0.00022 0.00000 -0.01019 -0.01017 4.51057 R17 4.64279 0.00266 0.00000 0.01013 0.01018 4.65297 R18 2.03308 0.01010 0.00000 0.02613 0.02613 2.05920 R19 2.62553 0.01262 0.00000 0.02859 0.02859 2.65412 R20 2.62538 0.01262 0.00000 0.02874 0.02874 2.65413 R21 2.03335 0.00757 0.00000 0.02399 0.02396 2.05731 R22 2.03005 0.00940 0.00000 0.02495 0.02493 2.05498 R23 2.03006 0.00939 0.00000 0.02494 0.02493 2.05499 R24 2.03330 0.00760 0.00000 0.02404 0.02401 2.05731 A1 2.06290 -0.00026 0.00000 -0.00695 -0.00748 2.05542 A2 2.06292 -0.00026 0.00000 -0.00695 -0.00748 2.05544 A3 2.10285 -0.00021 0.00000 -0.00445 -0.00499 2.09787 A4 2.07713 0.00147 0.00000 -0.00701 -0.00759 2.06954 A5 2.07467 -0.00038 0.00000 -0.01112 -0.01172 2.06295 A6 1.98649 -0.00086 0.00000 -0.01617 -0.01693 1.96956 A7 2.07434 -0.00037 0.00000 -0.01084 -0.01142 2.06292 A8 2.07702 0.00145 0.00000 -0.00693 -0.00750 2.06953 A9 1.98637 -0.00087 0.00000 -0.01608 -0.01681 1.96956 A10 2.06277 -0.00024 0.00000 -0.00682 -0.00735 2.05542 A11 2.06287 -0.00025 0.00000 -0.00690 -0.00743 2.05544 A12 2.10311 -0.00025 0.00000 -0.00469 -0.00523 2.09788 A13 2.07692 0.00147 0.00000 -0.00681 -0.00739 2.06953 A14 2.07466 -0.00040 0.00000 -0.01110 -0.01169 2.06296 A15 1.98647 -0.00087 0.00000 -0.01615 -0.01689 1.96958 A16 2.07461 -0.00038 0.00000 -0.01109 -0.01169 2.06292 A17 2.07710 0.00144 0.00000 -0.00700 -0.00758 2.06951 A18 1.98645 -0.00086 0.00000 -0.01614 -0.01689 1.96956 D1 0.31571 0.00046 0.00000 0.05927 0.05901 0.37472 D2 2.87112 0.00058 0.00000 -0.00886 -0.00869 2.86242 D3 3.10247 -0.00189 0.00000 0.00029 0.00011 3.10257 D4 -0.62532 -0.00177 0.00000 -0.06784 -0.06759 -0.69291 D5 -2.87072 -0.00058 0.00000 0.00848 0.00832 -2.86240 D6 -0.31640 -0.00047 0.00000 -0.05866 -0.05840 -0.37480 D7 0.62571 0.00177 0.00000 0.06747 0.06723 0.69294 D8 -3.10315 0.00189 0.00000 0.00033 0.00051 -3.10265 D9 -0.31593 -0.00047 0.00000 -0.05903 -0.05877 -0.37470 D10 -2.87086 -0.00056 0.00000 0.00860 0.00843 -2.86243 D11 -3.10290 0.00188 0.00000 0.00016 0.00034 -3.10256 D12 0.62535 0.00179 0.00000 0.06779 0.06755 0.69289 D13 2.87099 0.00057 0.00000 -0.00879 -0.00862 2.86237 D14 0.31586 0.00048 0.00000 0.05919 0.05893 0.37478 D15 -0.62524 -0.00178 0.00000 -0.06797 -0.06772 -0.69296 D16 3.10281 -0.00187 0.00000 0.00001 -0.00017 3.10264 Item Value Threshold Converged? Maximum Force 0.012688 0.000450 NO RMS Force 0.005088 0.000300 NO Maximum Displacement 0.040221 0.001800 NO RMS Displacement 0.020123 0.001200 NO Predicted change in Energy=-2.383187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003045 -0.018027 0.002736 2 1 0 -0.001301 -0.008274 1.092373 3 6 0 1.238167 0.011581 -0.653863 4 1 0 2.123949 -0.308340 -0.107732 5 1 0 1.269488 -0.261102 -1.706107 6 6 0 -1.160484 0.431314 -0.653814 7 1 0 -1.282563 0.185431 -1.706049 8 1 0 -2.102249 0.431115 -0.107648 9 6 0 0.421860 2.410504 -1.548615 10 1 0 0.420104 2.400799 -2.638254 11 6 0 -0.819353 2.380887 -0.892007 12 1 0 -1.705134 2.700829 -1.438138 13 1 0 -0.850672 2.653520 0.160247 14 6 0 1.579307 1.961134 -0.892101 15 1 0 1.701417 2.206995 0.160134 16 1 0 2.521059 1.961349 -1.438298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089683 0.000000 3 C 1.404496 2.141499 0.000000 4 H 2.149556 2.459061 1.088678 0.000000 5 H 2.144428 3.083880 1.087453 1.813047 0.000000 6 C 1.404503 2.141521 2.435098 3.410688 2.737065 7 H 2.144413 3.083881 2.737042 3.795096 2.590821 8 H 2.149551 2.459085 3.410680 4.290402 3.795108 9 C 2.912902 3.606157 2.687335 3.516442 2.807268 10 H 3.606189 4.460806 3.211759 4.079959 2.945517 11 C 2.687325 3.211708 3.147016 4.063257 3.464985 12 H 3.516447 4.079923 4.063270 5.048461 4.206331 13 H 2.807213 2.945410 3.464948 4.206281 4.058741 14 C 2.687313 3.211702 1.993462 2.462190 2.386824 15 H 2.807257 2.945460 2.386846 2.564604 3.124248 16 H 3.516477 4.079952 2.462264 2.660750 2.564652 6 7 8 9 10 6 C 0.000000 7 H 1.087456 0.000000 8 H 1.088678 1.813045 0.000000 9 C 2.687317 2.807274 3.516460 0.000000 10 H 3.211718 2.945494 4.079937 1.089683 0.000000 11 C 1.993475 2.386892 2.462246 1.404500 2.141501 12 H 2.462215 2.564677 2.660734 2.149557 2.459052 13 H 2.386813 3.124268 2.564624 2.144435 3.083885 14 C 3.146996 3.464958 4.063272 1.404504 2.141520 15 H 3.464972 4.058755 4.206344 2.144413 3.083877 16 H 4.063272 4.206318 5.048487 2.149546 2.459069 11 12 13 14 15 11 C 0.000000 12 H 1.088683 0.000000 13 H 1.087450 1.813057 0.000000 14 C 2.435111 3.410698 2.737085 0.000000 15 H 2.737064 3.795120 2.590857 1.087454 0.000000 16 H 3.410689 4.290401 3.795130 1.088682 1.813048 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 1.432060 -0.000040 0.265418 2 1 0 1.825392 -0.000045 1.281636 3 6 0 0.963633 1.217524 -0.254891 4 1 0 1.316386 2.145166 0.192618 5 1 0 0.819496 1.295411 -1.329932 6 6 0 0.963552 -1.217575 -0.254908 7 1 0 0.819451 -1.295410 -1.329960 8 1 0 1.316310 -2.145236 0.192557 9 6 0 -1.432067 0.000035 -0.265405 10 1 0 -1.825442 0.000021 -1.281606 11 6 0 -0.963629 -1.217528 0.254910 12 1 0 -1.316400 -2.145173 -0.192590 13 1 0 -0.819443 -1.295405 1.329942 14 6 0 -0.963547 1.217583 0.254880 15 1 0 -0.819431 1.295452 1.329925 16 1 0 -1.316329 2.145228 -0.192610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181669 4.0238295 2.4451255 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2546466408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -234.556922686 A.U. after 14 cycles Convg = 0.4620D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222824 -0.001253528 -0.000011842 2 1 0.000045295 0.000267275 0.000529156 3 6 0.000427429 0.001258599 -0.000119956 4 1 0.000409342 -0.000310699 0.000258063 5 1 0.000064849 -0.000298824 -0.000423438 6 6 0.000032374 0.001315233 -0.000115162 7 1 -0.000162852 -0.000253955 -0.000423277 8 1 -0.000490874 -0.000149082 0.000258131 9 6 0.000217865 0.001253790 0.000012379 10 1 -0.000045747 -0.000267680 -0.000528854 11 6 -0.000424305 -0.001259307 0.000112179 12 1 -0.000407117 0.000309764 -0.000255371 13 1 -0.000065124 0.000300281 0.000424555 14 6 -0.000030850 -0.001315758 0.000115988 15 1 0.000163482 0.000255818 0.000423753 16 1 0.000489057 0.000148072 -0.000256305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315758 RMS 0.000528375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000880613 RMS 0.000341087 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02340 0.00552 0.01784 0.01885 0.02083 Eigenvalues --- 0.02195 0.02593 0.02602 0.02916 0.02918 Eigenvalues --- 0.03131 0.03293 0.04929 0.06712 0.07588 Eigenvalues --- 0.09083 0.10624 0.10838 0.11238 0.11724 Eigenvalues --- 0.11973 0.13976 0.14378 0.15191 0.15769 Eigenvalues --- 0.19141 0.20394 0.24250 0.35016 0.35162 Eigenvalues --- 0.36591 0.36852 0.38126 0.38257 0.39601 Eigenvalues --- 0.40375 0.41388 0.41606 0.43987 0.50914 Eigenvalues --- 0.51633 0.521311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.09008 -0.09010 0.01050 0.00943 R6 R7 R8 R9 R10 1 -0.40416 -0.12326 -0.24685 -0.24664 -0.12323 R11 R12 R13 R14 R15 1 -0.00943 -0.01050 0.40428 0.24670 0.12340 R16 R17 R18 R19 R20 1 0.12356 0.24670 0.00002 -0.09008 0.09011 R21 R22 R23 R24 A1 1 -0.01050 -0.00941 0.00943 0.01053 -0.01149 A2 A3 A4 A5 A6 1 0.01151 0.00002 -0.06221 -0.06139 -0.03772 A7 A8 A9 A10 A11 1 0.06140 0.06220 0.03778 0.01148 -0.01151 A12 A13 A14 A15 A16 1 0.00000 0.06220 0.06144 0.03775 -0.06140 A17 A18 D1 D2 D3 1 -0.06222 -0.03775 0.15228 -0.11854 0.15503 D4 D5 D6 D7 D8 1 -0.11579 -0.11851 0.15234 -0.11594 0.15491 D9 D10 D11 D12 D13 1 0.15237 -0.11857 0.15511 -0.11582 -0.11857 D14 D15 D16 1 0.15225 -0.11600 0.15483 RFO step: Lambda0=1.992357841D-11 Lambda=-1.03909506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636129 RMS(Int)= 0.00006329 Iteration 2 RMS(Cart)= 0.00004879 RMS(Int)= 0.00004522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00053 0.00000 0.00170 0.00170 2.06090 R2 2.65411 0.00088 0.00000 0.00474 0.00474 2.65885 R3 2.65413 0.00087 0.00000 0.00472 0.00472 2.65885 R4 2.05730 0.00051 0.00000 0.00215 0.00215 2.05945 R5 2.05499 0.00048 0.00000 0.00205 0.00205 2.05704 R6 3.76710 -0.00043 0.00000 -0.04077 -0.04078 3.72631 R7 4.51048 0.00001 0.00000 -0.02057 -0.02057 4.48991 R8 4.65300 0.00006 0.00000 -0.02613 -0.02612 4.62688 R9 4.65287 0.00007 0.00000 -0.02596 -0.02596 4.62691 R10 4.51044 0.00001 0.00000 -0.02051 -0.02051 4.48994 R11 2.05499 0.00048 0.00000 0.00205 0.00205 2.05704 R12 2.05730 0.00051 0.00000 0.00215 0.00215 2.05945 R13 3.76712 -0.00043 0.00000 -0.04078 -0.04079 3.72633 R14 4.65291 0.00007 0.00000 -0.02600 -0.02599 4.62692 R15 4.51042 0.00001 0.00000 -0.02049 -0.02049 4.48993 R16 4.51057 0.00001 0.00000 -0.02067 -0.02067 4.48990 R17 4.65297 0.00007 0.00000 -0.02607 -0.02607 4.62690 R18 2.05920 0.00053 0.00000 0.00170 0.00170 2.06090 R19 2.65412 0.00088 0.00000 0.00473 0.00473 2.65885 R20 2.65413 0.00088 0.00000 0.00472 0.00472 2.65885 R21 2.05731 0.00051 0.00000 0.00214 0.00214 2.05945 R22 2.05498 0.00048 0.00000 0.00206 0.00205 2.05704 R23 2.05499 0.00048 0.00000 0.00205 0.00205 2.05704 R24 2.05731 0.00051 0.00000 0.00215 0.00214 2.05945 A1 2.05542 -0.00013 0.00000 -0.00202 -0.00208 2.05334 A2 2.05544 -0.00014 0.00000 -0.00204 -0.00211 2.05333 A3 2.09787 0.00017 0.00000 -0.00341 -0.00347 2.09439 A4 2.06954 -0.00008 0.00000 -0.00489 -0.00496 2.06458 A5 2.06295 0.00001 0.00000 -0.00337 -0.00345 2.05951 A6 1.96956 -0.00006 0.00000 -0.00511 -0.00521 1.96436 A7 2.06292 0.00001 0.00000 -0.00333 -0.00340 2.05951 A8 2.06953 -0.00008 0.00000 -0.00486 -0.00493 2.06459 A9 1.96956 -0.00006 0.00000 -0.00511 -0.00520 1.96436 A10 2.05542 -0.00013 0.00000 -0.00201 -0.00208 2.05334 A11 2.05544 -0.00014 0.00000 -0.00204 -0.00211 2.05333 A12 2.09788 0.00017 0.00000 -0.00342 -0.00349 2.09439 A13 2.06953 -0.00008 0.00000 -0.00488 -0.00495 2.06458 A14 2.06296 0.00000 0.00000 -0.00338 -0.00346 2.05951 A15 1.96958 -0.00006 0.00000 -0.00513 -0.00522 1.96436 A16 2.06292 0.00001 0.00000 -0.00333 -0.00340 2.05951 A17 2.06951 -0.00008 0.00000 -0.00485 -0.00493 2.06459 A18 1.96956 -0.00006 0.00000 -0.00511 -0.00520 1.96436 D1 0.37472 0.00023 0.00000 0.01739 0.01736 0.39208 D2 2.86242 0.00000 0.00000 -0.00578 -0.00576 2.85667 D3 3.10257 -0.00007 0.00000 -0.00281 -0.00283 3.09974 D4 -0.69291 -0.00030 0.00000 -0.02598 -0.02595 -0.71886 D5 -2.86240 0.00000 0.00000 0.00573 0.00571 -2.85669 D6 -0.37480 -0.00022 0.00000 -0.01731 -0.01728 -0.39208 D7 0.69294 0.00030 0.00000 0.02593 0.02590 0.71884 D8 -3.10265 0.00008 0.00000 0.00289 0.00291 -3.09974 D9 -0.37470 -0.00023 0.00000 -0.01741 -0.01738 -0.39208 D10 -2.86243 0.00000 0.00000 0.00578 0.00576 -2.85667 D11 -3.10256 0.00007 0.00000 0.00280 0.00283 -3.09974 D12 0.69289 0.00030 0.00000 0.02599 0.02596 0.71886 D13 2.86237 0.00000 0.00000 -0.00571 -0.00569 2.85668 D14 0.37478 0.00022 0.00000 0.01732 0.01729 0.39207 D15 -0.69296 -0.00030 0.00000 -0.02592 -0.02589 -0.71885 D16 3.10264 -0.00007 0.00000 -0.00289 -0.00291 3.09973 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.020091 0.001800 NO RMS Displacement 0.006366 0.001200 NO Predicted change in Energy=-5.259770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003063 -0.018228 0.000313 2 1 0 -0.000716 -0.005009 1.090811 3 6 0 1.240951 0.021912 -0.655792 4 1 0 2.124684 -0.304353 -0.107831 5 1 0 1.273786 -0.259848 -1.706718 6 6 0 -1.159575 0.441946 -0.655714 7 1 0 -1.286195 0.188108 -1.706641 8 1 0 -2.101558 0.435144 -0.107700 9 6 0 0.421883 2.410692 -1.546205 10 1 0 0.419542 2.397473 -2.636702 11 6 0 -0.822132 2.370556 -0.890105 12 1 0 -1.705865 2.696819 -1.438069 13 1 0 -0.854972 2.652312 0.160822 14 6 0 1.578393 1.950516 -0.890172 15 1 0 1.705012 2.204361 0.160754 16 1 0 2.520375 1.957316 -1.438187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090580 0.000000 3 C 1.407003 2.143148 0.000000 4 H 2.149621 2.458389 1.089814 0.000000 5 H 2.145386 3.084715 1.088537 1.811753 0.000000 6 C 1.407001 2.143145 2.436997 3.412257 2.741965 7 H 2.145390 3.084719 2.741965 3.799054 2.598878 8 H 2.149626 2.458393 3.412262 4.290452 3.799055 9 C 2.910661 3.601118 2.677681 3.512822 2.807719 10 H 3.601119 4.454536 3.200313 4.074624 2.942101 11 C 2.677687 3.200322 3.134859 4.055961 3.461034 12 H 3.512828 4.074634 4.055960 5.044767 4.206231 13 H 2.807721 2.942106 3.461034 4.206233 4.062019 14 C 2.677670 3.200305 1.971880 2.448453 2.375972 15 H 2.807697 2.942079 2.375959 2.557715 3.121816 16 H 3.512804 4.074610 2.448439 2.653594 2.557715 6 7 8 9 10 6 C 0.000000 7 H 1.088538 0.000000 8 H 1.089815 1.811755 0.000000 9 C 2.677675 2.807695 3.512811 0.000000 10 H 3.200314 2.942082 4.074621 1.090580 0.000000 11 C 1.971888 2.375955 2.448450 1.407001 2.143147 12 H 2.448462 2.557711 2.653607 2.149622 2.458391 13 H 2.375970 3.121806 2.557717 2.145386 3.084716 14 C 3.134840 3.461007 4.055940 1.407002 2.143146 15 H 3.461009 4.061990 4.206207 2.145390 3.084718 16 H 4.055939 4.206203 5.044747 2.149625 2.458389 11 12 13 14 15 11 C 0.000000 12 H 1.089814 0.000000 13 H 1.088537 1.811754 0.000000 14 C 2.436997 3.412259 2.741965 0.000000 15 H 2.741967 3.799057 2.598881 1.088538 0.000000 16 H 3.412260 4.290451 3.799055 1.089816 1.811756 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 -1.431762 0.000289 0.260854 2 1 0 -1.823735 0.000370 1.278558 3 6 0 -0.952848 -1.218308 -0.254238 4 1 0 -1.313282 -2.144959 0.191968 5 1 0 -0.815594 -1.299276 -1.331048 6 6 0 -0.952350 1.218689 -0.254236 7 1 0 -0.815041 1.299602 -1.331043 8 1 0 -1.312397 2.145493 0.191968 9 6 0 1.431762 -0.000290 -0.260854 10 1 0 1.823736 -0.000377 -1.278558 11 6 0 0.952853 1.218309 0.254234 12 1 0 1.313287 2.144959 -0.191975 13 1 0 0.815595 1.299280 1.331043 14 6 0 0.952345 -1.218688 0.254240 15 1 0 0.815044 -1.299600 1.331048 16 1 0 1.312390 -2.145492 -0.191966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151634 4.0622269 2.4564793 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5504164381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -234.556981701 A.U. after 13 cycles Convg = 0.9507D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019641 -0.000104761 0.000156946 2 1 0.000005261 0.000029619 -0.000034760 3 6 0.000157859 0.000131098 -0.000089125 4 1 0.000008637 -0.000002955 -0.000011244 5 1 0.000009772 -0.000015916 0.000016992 6 6 -0.000105676 0.000175385 -0.000090571 7 1 -0.000014446 -0.000012656 0.000018350 8 1 -0.000008264 -0.000000566 -0.000011218 9 6 0.000018910 0.000105279 -0.000156790 10 1 -0.000005318 -0.000029736 0.000034571 11 6 -0.000157778 -0.000129857 0.000089900 12 1 -0.000008494 0.000002716 0.000011211 13 1 -0.000009700 0.000016160 -0.000017161 14 6 0.000106292 -0.000177180 0.000089056 15 1 0.000014432 0.000012398 -0.000017881 16 1 0.000008153 0.000000973 0.000011724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177180 RMS 0.000076426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169408 RMS 0.000049305 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02340 0.00486 0.01783 0.01877 0.02083 Eigenvalues --- 0.02195 0.02592 0.02601 0.02915 0.02917 Eigenvalues --- 0.03117 0.03281 0.04928 0.06712 0.07591 Eigenvalues --- 0.09079 0.10620 0.10832 0.11235 0.11716 Eigenvalues --- 0.11968 0.13969 0.14375 0.15189 0.15769 Eigenvalues --- 0.19136 0.20382 0.24246 0.35013 0.35159 Eigenvalues --- 0.36588 0.36848 0.38128 0.38257 0.39600 Eigenvalues --- 0.40375 0.41389 0.41605 0.43985 0.50913 Eigenvalues --- 0.51630 0.519921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.09004 -0.09005 0.01039 0.00938 R6 R7 R8 R9 R10 1 -0.40473 -0.12322 -0.24672 -0.24651 -0.12318 R11 R12 R13 R14 R15 1 -0.00938 -0.01039 0.40474 0.24651 0.12331 R16 R17 R18 R19 R20 1 0.12346 0.24650 0.00001 -0.09002 0.09007 R21 R22 R23 R24 A1 1 -0.01039 -0.00936 0.00938 0.01042 -0.01145 A2 A3 A4 A5 A6 1 0.01147 0.00001 -0.06405 -0.06329 -0.04006 A7 A8 A9 A10 A11 1 0.06328 0.06401 0.04008 0.01144 -0.01148 A12 A13 A14 A15 A16 1 -0.00001 0.06403 0.06333 0.04007 -0.06328 A17 A18 D1 D2 D3 1 -0.06405 -0.04006 0.15152 -0.11795 0.15437 D4 D5 D6 D7 D8 1 -0.11510 -0.11791 0.15155 -0.11520 0.15426 D9 D10 D11 D12 D13 1 0.15157 -0.11797 0.15446 -0.11508 -0.11799 D14 D15 D16 1 0.15150 -0.11531 0.15417 RFO step: Lambda0=8.825884468D-12 Lambda=-2.74533319D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136117 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06090 -0.00004 0.00000 -0.00008 -0.00008 2.06081 R2 2.65885 0.00017 0.00000 0.00094 0.00094 2.65979 R3 2.65885 0.00017 0.00000 0.00094 0.00094 2.65979 R4 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R5 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R6 3.72631 -0.00006 0.00000 -0.00815 -0.00815 3.71816 R7 4.48991 0.00001 0.00000 -0.00446 -0.00446 4.48545 R8 4.62688 -0.00003 0.00000 -0.00603 -0.00603 4.62085 R9 4.62691 -0.00003 0.00000 -0.00605 -0.00605 4.62085 R10 4.48994 0.00001 0.00000 -0.00448 -0.00448 4.48546 R11 2.05704 -0.00002 0.00000 0.00010 0.00010 2.05714 R12 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R13 3.72633 -0.00006 0.00000 -0.00817 -0.00817 3.71816 R14 4.62692 -0.00003 0.00000 -0.00607 -0.00607 4.62085 R15 4.48993 0.00001 0.00000 -0.00448 -0.00448 4.48546 R16 4.48990 0.00001 0.00000 -0.00446 -0.00446 4.48545 R17 4.62690 -0.00003 0.00000 -0.00605 -0.00605 4.62085 R18 2.06090 -0.00004 0.00000 -0.00008 -0.00008 2.06081 R19 2.65885 0.00017 0.00000 0.00094 0.00094 2.65979 R20 2.65885 0.00017 0.00000 0.00094 0.00094 2.65979 R21 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R22 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R23 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R24 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 A1 2.05334 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A2 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A3 2.09439 0.00004 0.00000 -0.00080 -0.00080 2.09359 A4 2.06458 0.00000 0.00000 -0.00069 -0.00069 2.06389 A5 2.05951 0.00000 0.00000 -0.00061 -0.00061 2.05889 A6 1.96436 -0.00002 0.00000 -0.00094 -0.00094 1.96341 A7 2.05951 0.00000 0.00000 -0.00061 -0.00062 2.05890 A8 2.06459 0.00000 0.00000 -0.00069 -0.00070 2.06389 A9 1.96436 -0.00002 0.00000 -0.00094 -0.00094 1.96341 A10 2.05334 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A11 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A12 2.09439 0.00004 0.00000 -0.00080 -0.00080 2.09359 A13 2.06458 0.00000 0.00000 -0.00069 -0.00069 2.06389 A14 2.05951 0.00000 0.00000 -0.00061 -0.00062 2.05889 A15 1.96436 -0.00002 0.00000 -0.00094 -0.00094 1.96341 A16 2.05951 0.00000 0.00000 -0.00062 -0.00062 2.05890 A17 2.06459 0.00000 0.00000 -0.00069 -0.00069 2.06389 A18 1.96436 -0.00002 0.00000 -0.00094 -0.00094 1.96341 D1 0.39208 0.00003 0.00000 0.00264 0.00264 0.39473 D2 2.85667 0.00000 0.00000 -0.00111 -0.00111 2.85556 D3 3.09974 0.00002 0.00000 -0.00048 -0.00048 3.09926 D4 -0.71886 -0.00001 0.00000 -0.00423 -0.00423 -0.72309 D5 -2.85669 0.00000 0.00000 0.00113 0.00113 -2.85556 D6 -0.39208 -0.00003 0.00000 -0.00264 -0.00264 -0.39472 D7 0.71884 0.00001 0.00000 0.00425 0.00425 0.72309 D8 -3.09974 -0.00002 0.00000 0.00048 0.00048 -3.09926 D9 -0.39208 -0.00003 0.00000 -0.00265 -0.00265 -0.39473 D10 -2.85667 0.00000 0.00000 0.00112 0.00112 -2.85555 D11 -3.09974 -0.00002 0.00000 0.00048 0.00048 -3.09926 D12 0.71886 0.00001 0.00000 0.00424 0.00424 0.72310 D13 2.85668 0.00000 0.00000 -0.00112 -0.00112 2.85556 D14 0.39207 0.00003 0.00000 0.00265 0.00265 0.39472 D15 -0.71885 -0.00001 0.00000 -0.00424 -0.00424 -0.72309 D16 3.09973 0.00002 0.00000 -0.00048 -0.00048 3.09926 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003998 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-1.372649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003008 -0.017879 -0.000027 2 1 0 -0.000577 -0.004167 1.090419 3 6 0 1.241460 0.023978 -0.656233 4 1 0 2.124919 -0.303167 -0.108217 5 1 0 1.274398 -0.259335 -1.706793 6 6 0 -1.159363 0.444062 -0.656160 7 1 0 -1.286608 0.188780 -1.706716 8 1 0 -2.101383 0.436336 -0.108088 9 6 0 0.421827 2.410344 -1.545865 10 1 0 0.419397 2.396632 -2.636311 11 6 0 -0.822641 2.368486 -0.889660 12 1 0 -1.706100 2.695630 -1.437676 13 1 0 -0.855580 2.651801 0.160900 14 6 0 1.578182 1.948403 -0.889731 15 1 0 1.705425 2.203683 0.160825 16 1 0 2.520203 1.956130 -1.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 C 1.407500 2.143418 0.000000 4 H 2.149690 2.458427 1.089883 0.000000 5 H 2.145487 3.084650 1.088590 1.811285 0.000000 6 C 1.407500 2.143416 2.437298 3.412492 2.742588 7 H 2.145489 3.084650 2.742590 3.799438 2.599915 8 H 2.149690 2.458424 3.412492 4.290512 3.799436 9 C 2.909701 3.599760 2.675441 3.511480 2.807127 10 H 3.599761 4.452946 3.197809 4.072957 2.940951 11 C 2.675440 3.197809 3.132366 4.054194 3.459873 12 H 3.511479 4.072957 4.054194 5.043506 4.205664 13 H 2.807128 2.940952 3.459875 4.205667 4.061994 14 C 2.675443 3.197812 1.967565 2.445251 2.373601 15 H 2.807126 2.940951 2.373597 2.555906 3.120936 16 H 3.511481 4.072959 2.445249 2.651125 2.555909 6 7 8 9 10 6 C 0.000000 7 H 1.088590 0.000000 8 H 1.089883 1.811284 0.000000 9 C 2.675444 2.807128 3.511481 0.000000 10 H 3.197813 2.940954 4.072960 1.090535 0.000000 11 C 1.967565 2.373597 2.445248 1.407501 2.143418 12 H 2.445251 2.555906 2.651125 2.149690 2.458427 13 H 2.373601 3.120936 2.555908 2.145487 3.084650 14 C 3.132371 3.459878 4.054197 1.407500 2.143416 15 H 3.459876 4.061996 4.205666 2.145489 3.084650 16 H 4.054198 4.205669 5.043508 2.149691 2.458425 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088590 1.811284 0.000000 14 C 2.437298 3.412491 2.742588 0.000000 15 H 2.742590 3.799437 2.599915 1.088590 0.000000 16 H 3.412492 4.290512 3.799436 1.089883 1.811285 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 -1.431400 -0.000058 0.260163 2 1 0 -1.823249 -0.000073 1.277867 3 6 0 -0.950324 -1.218687 -0.254198 4 1 0 -1.311557 -2.145309 0.191590 5 1 0 -0.814209 -1.299988 -1.331180 6 6 0 -0.950425 1.218611 -0.254197 7 1 0 -0.814314 1.299927 -1.331179 8 1 0 -1.311730 2.145203 0.191594 9 6 0 1.431400 0.000058 -0.260163 10 1 0 1.823250 0.000072 -1.277866 11 6 0 0.950323 1.218687 0.254197 12 1 0 1.311556 2.145309 -0.191592 13 1 0 0.814210 1.299989 1.331180 14 6 0 0.950425 -1.218611 0.254198 15 1 0 0.814313 -1.299925 1.331179 16 1 0 1.311731 -2.145204 -0.191592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147111 4.0708513 2.4592012 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6262911190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556983031 A.U. after 8 cycles Convg = 0.3968D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000378 -0.000001048 0.000032340 2 1 0.000000825 0.000003857 -0.000006759 3 6 0.000019403 -0.000006155 -0.000009418 4 1 -0.000004997 0.000001738 -0.000001710 5 1 -0.000001257 -0.000001053 0.000007591 6 6 -0.000020884 0.000002363 -0.000009743 7 1 0.000000893 -0.000001824 0.000007451 8 1 0.000005241 -0.000000309 -0.000001678 9 6 -0.000000146 0.000000881 -0.000032259 10 1 -0.000000812 -0.000003865 0.000006794 11 6 -0.000019366 0.000006163 0.000009428 12 1 0.000004924 -0.000001725 0.000001697 13 1 0.000001245 0.000000997 -0.000007588 14 6 0.000020686 -0.000002149 0.000009642 15 1 -0.000000865 0.000001848 -0.000007450 16 1 -0.000005268 0.000000283 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032340 RMS 0.000009832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017763 RMS 0.000005517 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02339 0.00500 0.01783 0.01876 0.02083 Eigenvalues --- 0.02195 0.02592 0.02601 0.02915 0.02917 Eigenvalues --- 0.03119 0.03278 0.04928 0.06712 0.07587 Eigenvalues --- 0.09078 0.10620 0.10831 0.11234 0.11714 Eigenvalues --- 0.11967 0.13967 0.14374 0.15188 0.15767 Eigenvalues --- 0.19135 0.20380 0.24246 0.35012 0.35159 Eigenvalues --- 0.36589 0.36848 0.38123 0.38257 0.39600 Eigenvalues --- 0.40375 0.41386 0.41605 0.43984 0.50913 Eigenvalues --- 0.51629 0.520291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00001 0.09002 -0.09005 0.01038 0.00937 R6 R7 R8 R9 R10 1 -0.40478 -0.12320 -0.24668 -0.24647 -0.12316 R11 R12 R13 R14 R15 1 -0.00937 -0.01038 0.40484 0.24650 0.12331 R16 R17 R18 R19 R20 1 0.12346 0.24649 0.00002 -0.09002 0.09006 R21 R22 R23 R24 A1 1 -0.01037 -0.00936 0.00938 0.01040 -0.01145 A2 A3 A4 A5 A6 1 0.01146 0.00002 -0.06434 -0.06360 -0.04043 A7 A8 A9 A10 A11 1 0.06359 0.06431 0.04046 0.01144 -0.01147 A12 A13 A14 A15 A16 1 0.00000 0.06433 0.06364 0.04045 -0.06359 A17 A18 D1 D2 D3 1 -0.06434 -0.04044 0.15138 -0.11785 0.15426 D4 D5 D6 D7 D8 1 -0.11497 -0.11782 0.15143 -0.11509 0.15416 D9 D10 D11 D12 D13 1 0.15146 -0.11787 0.15435 -0.11497 -0.11789 D14 D15 D16 1 0.15136 -0.11518 0.15407 RFO step: Lambda0=7.726111417D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R3 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R6 3.71816 0.00000 0.00000 0.00007 0.00007 3.71823 R7 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R8 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R9 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R10 4.48546 0.00000 0.00000 0.00006 0.00006 4.48552 R11 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R13 3.71816 0.00000 0.00000 0.00007 0.00007 3.71823 R14 4.62085 0.00000 0.00000 0.00008 0.00008 4.62093 R15 4.48546 0.00000 0.00000 0.00006 0.00006 4.48552 R16 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R17 4.62085 0.00000 0.00000 0.00009 0.00009 4.62093 R18 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R20 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R21 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R22 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R23 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A4 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A5 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A6 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A7 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A8 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A11 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A12 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A13 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A14 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A15 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A16 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A17 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 0.39473 0.00000 0.00000 0.00002 0.00002 0.39475 D2 2.85556 0.00000 0.00000 0.00003 0.00003 2.85558 D3 3.09926 0.00000 0.00000 0.00006 0.00006 3.09932 D4 -0.72309 0.00000 0.00000 0.00007 0.00007 -0.72303 D5 -2.85556 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D6 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D7 0.72309 0.00000 0.00000 -0.00006 -0.00006 0.72303 D8 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09933 D9 -0.39473 0.00000 0.00000 -0.00002 -0.00002 -0.39475 D10 -2.85555 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D11 -3.09926 0.00000 0.00000 -0.00006 -0.00006 -3.09932 D12 0.72310 0.00000 0.00000 -0.00007 -0.00007 0.72303 D13 2.85556 0.00000 0.00000 0.00002 0.00002 2.85558 D14 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D15 -0.72309 0.00000 0.00000 0.00006 0.00006 -0.72303 D16 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.902144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9676 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,16) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4453 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4453 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,11) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.635 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6349 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9541 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2523 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.4953 -DE/DX = 0.0 ! ! A7 A(1,6,7) 117.9661 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.2524 -DE/DX = 0.0 ! ! A9 A(7,6,8) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.635 -DE/DX = 0.0 ! ! A11 A(10,9,14) 117.6349 -DE/DX = 0.0 ! ! A12 A(11,9,14) 119.9541 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.2523 -DE/DX = 0.0 ! ! A14 A(9,11,13) 117.9659 -DE/DX = 0.0 ! ! A15 A(12,11,13) 112.4953 -DE/DX = 0.0 ! ! A16 A(9,14,15) 117.9661 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.2524 -DE/DX = 0.0 ! ! A18 A(15,14,16) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6161 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6113 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.5746 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -41.4302 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -163.6114 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -22.6157 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 41.4301 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.5742 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -22.6161 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -163.6112 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.5746 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 41.4303 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 163.6115 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 22.6158 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -41.43 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.5743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003008 -0.017879 -0.000027 2 1 0 -0.000577 -0.004167 1.090419 3 6 0 1.241460 0.023978 -0.656233 4 1 0 2.124919 -0.303167 -0.108217 5 1 0 1.274398 -0.259335 -1.706793 6 6 0 -1.159363 0.444062 -0.656160 7 1 0 -1.286608 0.188780 -1.706716 8 1 0 -2.101383 0.436336 -0.108088 9 6 0 0.421827 2.410344 -1.545865 10 1 0 0.419397 2.396632 -2.636311 11 6 0 -0.822641 2.368486 -0.889660 12 1 0 -1.706100 2.695630 -1.437676 13 1 0 -0.855580 2.651801 0.160900 14 6 0 1.578182 1.948403 -0.889731 15 1 0 1.705425 2.203683 0.160825 16 1 0 2.520203 1.956130 -1.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 C 1.407500 2.143418 0.000000 4 H 2.149690 2.458427 1.089883 0.000000 5 H 2.145487 3.084650 1.088590 1.811285 0.000000 6 C 1.407500 2.143416 2.437298 3.412492 2.742588 7 H 2.145489 3.084650 2.742590 3.799438 2.599915 8 H 2.149690 2.458424 3.412492 4.290512 3.799436 9 C 2.909701 3.599760 2.675441 3.511480 2.807127 10 H 3.599761 4.452946 3.197809 4.072957 2.940951 11 C 2.675440 3.197809 3.132366 4.054194 3.459873 12 H 3.511479 4.072957 4.054194 5.043506 4.205664 13 H 2.807128 2.940952 3.459875 4.205667 4.061994 14 C 2.675443 3.197812 1.967565 2.445251 2.373601 15 H 2.807126 2.940951 2.373597 2.555906 3.120936 16 H 3.511481 4.072959 2.445249 2.651125 2.555909 6 7 8 9 10 6 C 0.000000 7 H 1.088590 0.000000 8 H 1.089883 1.811284 0.000000 9 C 2.675444 2.807128 3.511481 0.000000 10 H 3.197813 2.940954 4.072960 1.090535 0.000000 11 C 1.967565 2.373597 2.445248 1.407501 2.143418 12 H 2.445251 2.555906 2.651125 2.149690 2.458427 13 H 2.373601 3.120936 2.555908 2.145487 3.084650 14 C 3.132371 3.459878 4.054197 1.407500 2.143416 15 H 3.459876 4.061996 4.205666 2.145489 3.084650 16 H 4.054198 4.205669 5.043508 2.149691 2.458425 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088590 1.811284 0.000000 14 C 2.437298 3.412491 2.742588 0.000000 15 H 2.742590 3.799437 2.599915 1.088590 0.000000 16 H 3.412492 4.290512 3.799436 1.089883 1.811285 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 -1.431400 -0.000058 0.260163 2 1 0 -1.823249 -0.000073 1.277867 3 6 0 -0.950324 -1.218687 -0.254198 4 1 0 -1.311557 -2.145309 0.191590 5 1 0 -0.814209 -1.299988 -1.331180 6 6 0 -0.950425 1.218611 -0.254197 7 1 0 -0.814314 1.299927 -1.331179 8 1 0 -1.311730 2.145203 0.191594 9 6 0 1.431400 0.000058 -0.260163 10 1 0 1.823250 0.000072 -1.277866 11 6 0 0.950323 1.218687 0.254197 12 1 0 1.311556 2.145309 -0.191592 13 1 0 0.814210 1.299989 1.331180 14 6 0 0.950425 -1.218611 0.254198 15 1 0 0.814313 -1.299925 1.331179 16 1 0 1.311731 -2.145204 -0.191592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147111 4.0708513 2.4592012 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06353 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24529 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51650 Alpha virt. eigenvalues -- 2.58634 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831588 0.377856 0.552865 -0.028096 -0.033088 0.552865 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092111 0.359563 0.375396 -0.047610 4 H -0.028096 -0.007270 0.359563 0.577366 -0.041723 0.005478 5 H -0.033088 0.005619 0.375396 -0.041723 0.575619 -0.008051 6 C 0.552865 -0.053272 -0.047610 0.005478 -0.008051 5.092109 7 H -0.033088 0.005619 -0.008051 -0.000122 0.004808 0.375396 8 H -0.028096 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055271 -0.000547 -0.040061 0.002173 -0.007663 -0.040061 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040061 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023415 14 C -0.040061 -0.001121 0.148780 -0.009392 -0.023415 -0.021657 15 H -0.007663 0.001524 -0.023415 -0.002091 0.002412 -0.000150 16 H 0.002173 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033088 -0.028096 -0.055271 -0.000547 -0.040061 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008051 0.005478 -0.040061 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002173 -0.000048 0.000565 -0.000002 5 H 0.004808 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040061 -0.001121 0.148781 -0.009392 7 H 0.575619 -0.041723 -0.007663 0.001524 -0.023415 -0.002091 8 H -0.041723 0.577365 0.002173 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002173 4.831588 0.377856 0.552864 -0.028096 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023415 -0.009392 0.552864 -0.053272 5.092111 0.359563 12 H -0.002091 -0.000788 -0.028096 -0.007270 0.359563 0.577366 13 H 0.002412 -0.002091 -0.033088 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047610 0.005478 15 H 0.000066 -0.000044 -0.033088 0.005619 -0.008051 -0.000122 16 H -0.000044 -0.000002 -0.028096 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040061 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148780 -0.023415 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023415 0.002412 -0.002091 6 C -0.023415 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033088 0.552865 -0.033088 -0.028096 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047610 -0.008051 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575619 -0.008051 0.004808 -0.000122 14 C -0.008051 5.092109 0.375396 0.359563 15 H 0.004808 0.375396 0.575619 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114868 3 C -0.330029 4 H 0.144636 5 H 0.150902 6 C -0.330029 7 H 0.150903 8 H 0.144636 9 C -0.045887 10 H 0.114868 11 C -0.330029 12 H 0.144636 13 H 0.150902 14 C -0.330029 15 H 0.150902 16 H 0.144636 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068982 2 H 0.000000 3 C -0.034491 4 H 0.000000 5 H 0.000000 6 C -0.034490 7 H 0.000000 8 H 0.000000 9 C 0.068981 10 H 0.000000 11 C -0.034491 12 H 0.000000 13 H 0.000000 14 C -0.034490 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3972 YY= -35.5128 ZZ= -36.3847 XY= -0.0003 XZ= -1.6707 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= -0.0003 XZ= -1.6707 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0205 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= -0.0019 XXXZ= -10.2069 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= -1.4143 ZZZY= -0.0001 XXYY= -111.4100 XXZZ= -73.1130 YYZZ= -70.6280 XXYZ= -0.0001 YYXZ= -3.3165 ZZXY= -0.0001 N-N= 2.306262911190D+02 E-N=-1.003387704488D+03 KE= 2.321956335774D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Feb-2011|0||# opt=(ca lcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Chair TS optim isation DFT Calculation B3LYP/6-31G (d)||0,1|C,-0.0030080804,-0.017878 7985,-0.0000274968|H,-0.0005771911,-0.0041665192,1.0904189488|C,1.2414 598223,0.0239781019,-0.6562326751|H,2.1249189514,-0.3031668787,-0.1082 171864|H,1.2743979289,-0.2593352697,-1.7067930716|C,-1.1593628485,0.44 40618249,-0.656159798|H,-1.2866082365,0.1887799653,-1.706715639|H,-2.1 013834366,0.4363359604,-0.1080884935|C,0.4218271505,2.4103435076,-1.54 58645555|H,0.4193969159,2.3966316271,-2.6363110586|C,-0.8226412437,2.3 684856564,-0.8896599786|H,-1.7060998074,2.6956303957,-1.4376763704|H,- 0.8555799771,2.6518006547,0.1609000011|C,1.5781816658,1.9484027997,-0. 8897314825|H,1.7054253782,2.2036833848,0.1608248399|H,2.5202030384,1.9 561295175,-1.4378014439||Version=IA32W-G03RevE.01|State=1-A|HF=-234.55 6983|RMSD=3.968e-009|RMSF=9.832e-006|Thermal=0.|Dipole=0.0000002,-0.00 00004,0.0000002|PG=C01 [X(C6H10)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 14 minutes 4.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 11:41:33 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) 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=6,7=1,11=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 optimisation DFT Calculation B3LYP/6-31G (d) ----------------------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_freq.chk Charge = 0 Multiplicity = 1 C,0,-0.0030080804,-0.0178787985,-0.0000274968 H,0,-0.0005771911,-0.0041665192,1.0904189488 C,0,1.2414598223,0.0239781019,-0.6562326751 H,0,2.1249189514,-0.3031668787,-0.1082171864 H,0,1.2743979289,-0.2593352697,-1.7067930716 C,0,-1.1593628485,0.4440618249,-0.656159798 H,0,-1.2866082365,0.1887799653,-1.706715639 H,0,-2.1013834366,0.4363359604,-0.1080884935 C,0,0.4218271505,2.4103435076,-1.5458645555 H,0,0.4193969159,2.3966316271,-2.6363110586 C,0,-0.8226412437,2.3684856564,-0.8896599786 H,0,-1.7060998074,2.6956303957,-1.4376763704 H,0,-0.8555799771,2.6518006547,0.1609000011 C,0,1.5781816658,1.9484027997,-0.8897314825 H,0,1.7054253782,2.2036833848,0.1608248399 H,0,2.5202030384,1.9561295175,-1.4378014439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9676 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.4452 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4453 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.9676 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4453 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.635 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6349 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9541 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2523 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9659 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 112.4953 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 117.9661 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.2524 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 112.4953 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.635 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.6349 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 119.9541 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.2523 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 117.9659 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 112.4953 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 117.9661 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.2524 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 112.4953 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6161 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6113 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.5746 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -41.4302 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -163.6114 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -22.6157 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 41.4301 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.5742 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -22.6161 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -163.6112 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.5746 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 41.4303 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 163.6115 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 22.6158 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -41.43 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 177.5743 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 -0.003008 -0.017879 -0.000027 2 1 0 -0.000577 -0.004167 1.090419 3 6 0 1.241460 0.023978 -0.656233 4 1 0 2.124919 -0.303167 -0.108217 5 1 0 1.274398 -0.259335 -1.706793 6 6 0 -1.159363 0.444062 -0.656160 7 1 0 -1.286608 0.188780 -1.706716 8 1 0 -2.101383 0.436336 -0.108088 9 6 0 0.421827 2.410344 -1.545865 10 1 0 0.419397 2.396632 -2.636311 11 6 0 -0.822641 2.368486 -0.889660 12 1 0 -1.706100 2.695630 -1.437676 13 1 0 -0.855580 2.651801 0.160900 14 6 0 1.578182 1.948403 -0.889731 15 1 0 1.705425 2.203683 0.160825 16 1 0 2.520203 1.956130 -1.437801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 C 1.407500 2.143418 0.000000 4 H 2.149690 2.458427 1.089883 0.000000 5 H 2.145487 3.084650 1.088590 1.811285 0.000000 6 C 1.407500 2.143416 2.437298 3.412492 2.742588 7 H 2.145489 3.084650 2.742590 3.799438 2.599915 8 H 2.149690 2.458424 3.412492 4.290512 3.799436 9 C 2.909701 3.599760 2.675441 3.511480 2.807127 10 H 3.599761 4.452946 3.197809 4.072957 2.940951 11 C 2.675440 3.197809 3.132366 4.054194 3.459873 12 H 3.511479 4.072957 4.054194 5.043506 4.205664 13 H 2.807128 2.940952 3.459875 4.205667 4.061994 14 C 2.675443 3.197812 1.967565 2.445251 2.373601 15 H 2.807126 2.940951 2.373597 2.555906 3.120936 16 H 3.511481 4.072959 2.445249 2.651125 2.555909 6 7 8 9 10 6 C 0.000000 7 H 1.088590 0.000000 8 H 1.089883 1.811284 0.000000 9 C 2.675444 2.807128 3.511481 0.000000 10 H 3.197813 2.940954 4.072960 1.090535 0.000000 11 C 1.967565 2.373597 2.445248 1.407501 2.143418 12 H 2.445251 2.555906 2.651125 2.149690 2.458427 13 H 2.373601 3.120936 2.555908 2.145487 3.084650 14 C 3.132371 3.459878 4.054197 1.407500 2.143416 15 H 3.459876 4.061996 4.205666 2.145489 3.084650 16 H 4.054198 4.205669 5.043508 2.149691 2.458425 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088590 1.811284 0.000000 14 C 2.437298 3.412491 2.742588 0.000000 15 H 2.742590 3.799437 2.599915 1.088590 0.000000 16 H 3.412492 4.290512 3.799436 1.089883 1.811285 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 -1.431400 -0.000058 0.260163 2 1 0 -1.823249 -0.000073 1.277867 3 6 0 -0.950324 -1.218687 -0.254198 4 1 0 -1.311557 -2.145309 0.191590 5 1 0 -0.814209 -1.299988 -1.331180 6 6 0 -0.950425 1.218611 -0.254197 7 1 0 -0.814314 1.299927 -1.331179 8 1 0 -1.311730 2.145203 0.191594 9 6 0 1.431400 0.000058 -0.260163 10 1 0 1.823250 0.000072 -1.277866 11 6 0 0.950323 1.218687 0.254197 12 1 0 1.311556 2.145309 -0.191592 13 1 0 0.814210 1.299989 1.331180 14 6 0 0.950425 -1.218611 0.254198 15 1 0 0.814313 -1.299925 1.331179 16 1 0 1.311731 -2.145204 -0.191592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147111 4.0708513 2.4592012 Standard basis: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6262911190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.556983030 A.U. after 1 cycles Convg = 0.9306D-09 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06353 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24529 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51650 Alpha virt. eigenvalues -- 2.58634 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831588 0.377856 0.552865 -0.028096 -0.033088 0.552865 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092111 0.359563 0.375396 -0.047610 4 H -0.028096 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033088 0.005619 0.375396 -0.041723 0.575619 -0.008051 6 C 0.552865 -0.053272 -0.047610 0.005478 -0.008051 5.092109 7 H -0.033088 0.005619 -0.008051 -0.000122 0.004808 0.375396 8 H -0.028096 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055271 -0.000547 -0.040061 0.002173 -0.007663 -0.040061 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040061 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023415 14 C -0.040061 -0.001121 0.148780 -0.009392 -0.023415 -0.021657 15 H -0.007663 0.001524 -0.023415 -0.002091 0.002412 -0.000150 16 H 0.002173 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033088 -0.028096 -0.055271 -0.000547 -0.040061 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008051 0.005478 -0.040061 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002173 -0.000048 0.000565 -0.000002 5 H 0.004808 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040061 -0.001121 0.148781 -0.009392 7 H 0.575619 -0.041723 -0.007663 0.001524 -0.023415 -0.002091 8 H -0.041723 0.577365 0.002173 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002173 4.831588 0.377856 0.552864 -0.028096 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023415 -0.009392 0.552864 -0.053272 5.092111 0.359563 12 H -0.002091 -0.000788 -0.028096 -0.007270 0.359563 0.577366 13 H 0.002412 -0.002091 -0.033088 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047610 0.005478 15 H 0.000066 -0.000044 -0.033088 0.005619 -0.008051 -0.000122 16 H -0.000044 -0.000002 -0.028096 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040061 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148780 -0.023415 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023415 0.002412 -0.002091 6 C -0.023415 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033088 0.552865 -0.033088 -0.028096 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047610 -0.008051 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575619 -0.008051 0.004808 -0.000122 14 C -0.008051 5.092109 0.375396 0.359563 15 H 0.004808 0.375396 0.575619 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114868 3 C -0.330029 4 H 0.144636 5 H 0.150902 6 C -0.330029 7 H 0.150903 8 H 0.144636 9 C -0.045887 10 H 0.114868 11 C -0.330029 12 H 0.144636 13 H 0.150902 14 C -0.330029 15 H 0.150903 16 H 0.144636 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068982 2 H 0.000000 3 C -0.034491 4 H 0.000000 5 H 0.000000 6 C -0.034490 7 H 0.000000 8 H 0.000000 9 C 0.068981 10 H 0.000000 11 C -0.034491 12 H 0.000000 13 H 0.000000 14 C -0.034490 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.199710 2 H 0.009245 3 C 0.126309 4 H -0.001762 5 H -0.029315 6 C 0.126309 7 H -0.029315 8 H -0.001762 9 C -0.199710 10 H 0.009245 11 C 0.126309 12 H -0.001762 13 H -0.029315 14 C 0.126309 15 H -0.029315 16 H -0.001762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190464 2 H 0.000000 3 C 0.095232 4 H 0.000000 5 H 0.000000 6 C 0.095233 7 H 0.000000 8 H 0.000000 9 C -0.190464 10 H 0.000000 11 C 0.095232 12 H 0.000000 13 H 0.000000 14 C 0.095233 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3972 YY= -35.5128 ZZ= -36.3847 XY= -0.0003 XZ= -1.6707 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= -0.0003 XZ= -1.6707 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0205 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= -0.0019 XXXZ= -10.2069 YYYX= -0.0004 YYYZ= -0.0004 ZZZX= -1.4143 ZZZY= -0.0001 XXYY= -111.4100 XXZZ= -73.1130 YYZZ= -70.6279 XXYZ= -0.0001 YYXZ= -3.3165 ZZXY= -0.0001 N-N= 2.306262911190D+02 E-N=-1.003387704888D+03 KE= 2.321956337667D+02 Exact polarizability: 72.864 0.000 75.900 -6.017 0.000 53.231 Approx polarizability: 136.608 0.001 119.570 -14.513 -0.001 78.976 Full mass-weighted force constant matrix: Low frequencies --- -565.5448 0.0005 0.0006 0.0011 21.9992 27.2973 Low frequencies --- 39.7624 194.5131 267.9407 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5396135 1.9447627 0.4004364 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 -- -565.5448 194.5131 267.9075 Red. masses -- 10.4771 2.1448 7.9642 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0825 0.8669 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 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 8 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 12 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 13 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 14 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 15 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 16 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 4 5 6 A A A Frequencies -- 375.6130 387.7254 439.3603 Red. masses -- 1.9547 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3004 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 5 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 8 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 12 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 13 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 15 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 16 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9839 518.3484 780.2933 Red. masses -- 1.5360 2.7518 1.3929 Frc consts -- 0.2146 0.4356 0.4997 IR Inten -- 1.2459 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 5 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 8 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 13 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 15 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 16 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 10 11 12 A A A Frequencies -- 791.4861 828.5288 882.7233 Red. masses -- 1.7477 1.1727 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3758 0.0000 30.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 4 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 5 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 8 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 9 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 12 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 13 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 15 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 16 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.5549 988.7840 990.0004 Red. masses -- 1.2569 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1062 0.0000 18.8987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 5 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 7 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 8 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 9 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 12 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 13 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 14 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 17 18 A A A Frequencies -- 1002.1459 1036.7360 1053.3885 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2440 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 4 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 5 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 6 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 7 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 8 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 12 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 13 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 14 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 15 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 16 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 19 20 21 A A A Frequencies -- 1056.0293 1127.1594 1127.4983 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6892 0.9206 0.9056 IR Inten -- 1.4578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 4 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 5 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 6 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 7 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 8 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 11 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 12 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 13 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 14 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 15 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 16 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 22 23 24 A A A Frequencies -- 1160.8155 1260.0133 1271.6473 Red. masses -- 1.3811 1.4097 1.8638 Frc consts -- 1.0965 1.3187 1.7758 IR Inten -- 0.5140 1.4976 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 5 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 8 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 12 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 13 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 16 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1179 1301.6368 1439.5454 Red. masses -- 1.2888 2.0179 1.4087 Frc consts -- 1.2776 2.0144 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 5 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 8 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 12 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 13 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 14 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 16 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5554 1549.5117 1550.5053 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7825 1.7522 IR Inten -- 0.0000 7.3045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 3 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 4 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 5 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 6 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 8 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 9 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 12 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 13 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 15 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 16 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0577 1609.5256 3127.8680 Red. masses -- 1.6154 2.9392 1.0584 Frc consts -- 2.3046 4.4862 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 4 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 5 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 8 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 13 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 14 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 16 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 34 35 36 A A A Frequencies -- 3128.9083 3132.0719 3132.6139 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1297 IR Inten -- 25.2878 52.7790 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 2 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 3 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 4 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 5 1 0.05 -0.01 -0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 6 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 0.05 0.01 -0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 8 1 -0.12 0.31 0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 11 6 0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 12 1 -0.12 -0.31 0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 13 1 0.05 -0.01 -0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 14 6 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.05 0.01 -0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 16 1 -0.12 0.31 0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 37 38 39 A A A Frequencies -- 3143.6975 3144.9733 3196.3984 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3291 6.7111 IR Inten -- 21.8169 0.0000 11.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 5 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 8 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 13 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 16 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 40 41 42 A A A Frequencies -- 3199.7160 3200.5294 3202.7574 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7208 IR Inten -- 0.0000 0.0000 62.0487 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 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 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 -0.29 0.14 -0.11 -0.28 0.13 5 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.34 0.05 0.03 -0.36 -0.05 -0.03 0.35 8 1 0.11 -0.30 -0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 13 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.05 -0.03 0.34 -0.05 -0.03 0.36 -0.05 -0.03 0.35 16 1 -0.11 0.30 0.14 -0.11 0.30 0.14 -0.11 0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 399.74678 443.33263 733.87295 X 0.99990 -0.00003 -0.01410 Y 0.00003 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11802 Rotational constants (GHZ): 4.51471 4.07085 2.45920 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.2 (Joules/Mol) 89.13987 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.86 385.46 540.42 557.85 632.14 (Kelvin) 700.66 745.79 1122.67 1138.77 1192.07 1270.04 1353.25 1422.64 1424.39 1441.86 1491.63 1515.59 1519.39 1621.73 1622.22 1670.15 1812.88 1829.61 1866.26 1872.76 2071.18 2118.68 2229.40 2230.83 2238.82 2315.75 4500.30 4501.80 4506.35 4507.13 4523.07 4524.91 4598.90 4603.67 4604.84 4608.05 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414930 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883737D-52 -52.053677 -119.858021 Total V=0 0.193297D+14 13.286225 30.592664 Vib (Bot) 0.234213D-64 -64.630388 -148.816969 Vib (Bot) 1 0.102722D+01 0.011665 0.026859 Vib (Bot) 2 0.722141D+00 -0.141378 -0.325535 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463789D+00 -0.333679 -0.768325 Vib (Bot) 5 0.393661D+00 -0.404877 -0.932265 Vib (Bot) 6 0.341370D+00 -0.466774 -1.074788 Vib (Bot) 7 0.311872D+00 -0.506024 -1.165163 Vib (V=0) 0.512287D+01 0.709514 1.633716 Vib (V=0) 1 0.164245D+01 0.215492 0.496188 Vib (V=0) 2 0.137834D+01 0.139358 0.320883 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072611 0.167193 Vib (V=0) 5 0.113637D+01 0.055520 0.127841 Vib (V=0) 6 0.110542D+01 0.043527 0.100226 Vib (V=0) 7 0.108929D+01 0.037144 0.085527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129096D+06 5.110914 11.768315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000358 -0.000001053 0.000032344 2 1 0.000000827 0.000003856 -0.000006756 3 6 0.000019417 -0.000006145 -0.000009422 4 1 -0.000004994 0.000001736 -0.000001708 5 1 -0.000001257 -0.000001055 0.000007588 6 6 -0.000020891 0.000002372 -0.000009747 7 1 0.000000895 -0.000001825 0.000007454 8 1 0.000005246 -0.000000310 -0.000001680 9 6 -0.000000155 0.000000877 -0.000032257 10 1 -0.000000811 -0.000003864 0.000006796 11 6 -0.000019365 0.000006159 0.000009426 12 1 0.000004928 -0.000001726 0.000001700 13 1 0.000001246 0.000000997 -0.000007589 14 6 0.000020687 -0.000002149 0.000009637 15 1 -0.000000864 0.000001847 -0.000007447 16 1 -0.000005267 0.000000283 0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032344 RMS 0.000009833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017763 RMS 0.000005518 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 --- -0.02457 0.00496 0.01687 0.01753 0.02168 Eigenvalues --- 0.02236 0.02713 0.02764 0.03119 0.03140 Eigenvalues --- 0.03292 0.03489 0.04685 0.06217 0.07001 Eigenvalues --- 0.08729 0.10694 0.10822 0.11295 0.11589 Eigenvalues --- 0.12153 0.13874 0.15132 0.15383 0.16267 Eigenvalues --- 0.19230 0.20447 0.24647 0.32149 0.32613 Eigenvalues --- 0.33890 0.33946 0.35111 0.35215 0.36300 Eigenvalues --- 0.37535 0.38393 0.38937 0.41572 0.47718 Eigenvalues --- 0.47800 0.478221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.10001 0.10001 -0.01393 -0.01125 R6 R7 R8 R9 R10 1 0.40572 0.11959 0.25007 0.25006 0.11959 R11 R12 R13 R14 R15 1 0.01125 0.01393 -0.40572 -0.25006 -0.11959 R16 R17 R18 R19 R20 1 -0.11959 -0.25007 0.00000 0.10001 -0.10001 R21 R22 R23 R24 A1 1 0.01393 0.01125 -0.01125 -0.01393 0.01282 A2 A3 A4 A5 A6 1 -0.01282 0.00000 0.06692 0.06233 0.03631 A7 A8 A9 A10 A11 1 -0.06233 -0.06692 -0.03630 -0.01282 0.01282 A12 A13 A14 A15 A16 1 0.00000 -0.06692 -0.06233 -0.03631 0.06233 A17 A18 D1 D2 D3 1 0.06692 0.03630 -0.14812 0.11531 -0.15125 D4 D5 D6 D7 D8 1 0.11217 0.11531 -0.14812 0.11217 -0.15125 D9 D10 D11 D12 D13 1 -0.14812 0.11531 -0.15125 0.11217 0.11531 D14 D15 D16 1 -0.14812 0.11217 -0.15125 Angle between quadratic step and forces= 65.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R2 2.65979 0.00002 0.00000 0.00003 0.00003 2.65983 R3 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71816 0.00000 0.00000 0.00008 0.00008 3.71824 R7 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R8 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R9 4.62085 0.00000 0.00000 0.00008 0.00008 4.62094 R10 4.48546 0.00000 0.00000 0.00007 0.00007 4.48553 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R13 3.71816 0.00000 0.00000 0.00008 0.00008 3.71824 R14 4.62085 0.00000 0.00000 0.00008 0.00008 4.62094 R15 4.48546 0.00000 0.00000 0.00007 0.00007 4.48553 R16 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R17 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R18 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R19 2.65979 0.00002 0.00000 0.00003 0.00003 2.65983 R20 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R21 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R22 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R23 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R24 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05312 0.00000 0.00000 0.00003 0.00003 2.05314 A3 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A4 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A5 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A6 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A7 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A8 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A11 2.05312 0.00000 0.00000 0.00003 0.00003 2.05314 A12 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A13 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A14 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A15 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A16 2.05890 0.00000 0.00000 -0.00002 -0.00002 2.05888 A17 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 0.39473 0.00000 0.00000 0.00003 0.00003 0.39475 D2 2.85556 0.00000 0.00000 0.00004 0.00004 2.85559 D3 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 D4 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D5 -2.85556 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D6 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D7 0.72309 0.00000 0.00000 -0.00008 -0.00008 0.72301 D8 -3.09926 0.00000 0.00000 -0.00008 -0.00008 -3.09933 D9 -0.39473 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D10 -2.85555 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D11 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09933 D12 0.72310 0.00000 0.00000 -0.00008 -0.00008 0.72301 D13 2.85556 0.00000 0.00000 0.00003 0.00003 2.85559 D14 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D15 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D16 3.09926 0.00000 0.00000 0.00008 0.00008 3.09933 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-3.240267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9676 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,16) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4453 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4453 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,11) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.635 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6349 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9541 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2523 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9659 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.4953 -DE/DX = 0.0 ! ! A7 A(1,6,7) 117.9661 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.2524 -DE/DX = 0.0 ! ! A9 A(7,6,8) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.635 -DE/DX = 0.0 ! ! A11 A(10,9,14) 117.6349 -DE/DX = 0.0 ! ! A12 A(11,9,14) 119.9541 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.2523 -DE/DX = 0.0 ! ! A14 A(9,11,13) 117.9659 -DE/DX = 0.0 ! ! A15 A(12,11,13) 112.4953 -DE/DX = 0.0 ! ! A16 A(9,14,15) 117.9661 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.2524 -DE/DX = 0.0 ! ! A18 A(15,14,16) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6161 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6113 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.5746 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -41.4302 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -163.6114 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -22.6157 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 41.4301 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.5742 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -22.6161 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -163.6112 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.5746 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 41.4303 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 163.6115 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 22.6158 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -41.43 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.5743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Feb-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Chair TS o ptimisation DFT Calculation B3LYP/6-31G (d)||0,1|C,-0.0030080804,-0.01 78787985,-0.0000274968|H,-0.0005771911,-0.0041665192,1.0904189488|C,1. 2414598223,0.0239781019,-0.6562326751|H,2.1249189514,-0.3031668787,-0. 1082171864|H,1.2743979289,-0.2593352697,-1.7067930716|C,-1.1593628485, 0.4440618249,-0.656159798|H,-1.2866082365,0.1887799653,-1.706715639|H, -2.1013834366,0.4363359604,-0.1080884935|C,0.4218271505,2.4103435076,- 1.5458645555|H,0.4193969159,2.3966316271,-2.6363110586|C,-0.8226412437 ,2.3684856564,-0.8896599786|H,-1.7060998074,2.6956303957,-1.4376763704 |H,-0.8555799771,2.6518006547,0.1609000011|C,1.5781816658,1.9484027997 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Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 11:51:34 2011.